Off-diagonal expansion quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

Off-diagonal expansion quantum Monte Carlo.

PubMed

Albash, Tameem; Wagenbreth, Gene; Hen, Itay

2017-12-01

We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a decomposition of the quantum partition function that can be viewed as a series expansion about its classical part. We argue that the algorithm not only provides a theoretical advancement in the field of quantum Monte Carlo simulations, but is optimally suited to tackle quantum many-body systems that exhibit a range of behaviors from "fully quantum" to "fully classical," in contrast to many existing methods. We demonstrate the advantages, sometimes by orders of magnitude, of the technique by comparing it against existing state-of-the-art schemes such as path integral quantum Monte Carlo and stochastic series expansion. We also illustrate how our method allows for the unification of quantum and classical thermal parallel tempering techniques into a single algorithm and discuss its practical significance.

An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

NASA Astrophysics Data System (ADS)

Drukker, Karen; Hammes-Schiffer, Sharon

1997-07-01

This paper presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the time-independent Schrödinger equation for nuclear motion (i.e. vibrational modes). This variational MC-SCF method is designed for the mixed quantum/classical molecular dynamics simulation of multiple proton transfer reactions, where the transferring protons are treated quantum mechanically while the remaining degrees of freedom are treated classically. This paper presents a proof that the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces (i.e. the Pulay corrections vanish) when this MC-SCF method is used with an appropriate choice of basis functions. This new MC-SCF method is applied to multiple proton transfer in a protonated chain of three hydrogen-bonded water molecules. The ground state and the first three excited state energies and the ground state forces agree well with full configuration interaction calculations. Sample trajectories are obtained using adiabatic molecular dynamics methods, and nonadiabatic effects are found to be insignificant for these sample trajectories. The accuracy of the excited states will enable this MC-SCF method to be used in conjunction with nonadiabatic molecular dynamics methods. This application differs from previous work in that it is a real-time quantum dynamical nonequilibrium simulation of multiple proton transfer in a chain of water molecules.

Quantum chemistry simulation on quantum computers: theories and experiments.

PubMed

Lu, Dawei; Xu, Boruo; Xu, Nanyang; Li, Zhaokai; Chen, Hongwei; Peng, Xinhua; Xu, Ruixue; Du, Jiangfeng

2012-07-14

It has been claimed that quantum computers can mimic quantum systems efficiently in the polynomial scale. Traditionally, those simulations are carried out numerically on classical computers, which are inevitably confronted with the exponential growth of required resources, with the increasing size of quantum systems. Quantum computers avoid this problem, and thus provide a possible solution for large quantum systems. In this paper, we first discuss the ideas of quantum simulation, the background of quantum simulators, their categories, and the development in both theories and experiments. We then present a brief introduction to quantum chemistry evaluated via classical computers followed by typical procedures of quantum simulation towards quantum chemistry. Reviewed are not only theoretical proposals but also proof-of-principle experimental implementations, via a small quantum computer, which include the evaluation of the static molecular eigenenergy and the simulation of chemical reaction dynamics. Although the experimental development is still behind the theory, we give prospects and suggestions for future experiments. We anticipate that in the near future quantum simulation will become a powerful tool for quantum chemistry over classical computations.

Quantum analogue computing.

PubMed

Kendon, Vivien M; Nemoto, Kae; Munro, William J

2010-08-13

We briefly review what a quantum computer is, what it promises to do for us and why it is so hard to build one. Among the first applications anticipated to bear fruit is the quantum simulation of quantum systems. While most quantum computation is an extension of classical digital computation, quantum simulation differs fundamentally in how the data are encoded in the quantum computer. To perform a quantum simulation, the Hilbert space of the system to be simulated is mapped directly onto the Hilbert space of the (logical) qubits in the quantum computer. This type of direct correspondence is how data are encoded in a classical analogue computer. There is no binary encoding, and increasing precision becomes exponentially costly: an extra bit of precision doubles the size of the computer. This has important consequences for both the precision and error-correction requirements of quantum simulation, and significant open questions remain about its practicality. It also means that the quantum version of analogue computers, continuous-variable quantum computers, becomes an equally efficient architecture for quantum simulation. Lessons from past use of classical analogue computers can help us to build better quantum simulators in future.

Epistemic View of Quantum States and Communication Complexity of Quantum Channels

NASA Astrophysics Data System (ADS)

Montina, Alberto

2012-09-01

The communication complexity of a quantum channel is the minimal amount of classical communication required for classically simulating a process of state preparation, transmission through the channel and subsequent measurement. It establishes a limit on the power of quantum communication in terms of classical resources. We show that classical simulations employing a finite amount of communication can be derived from a special class of hidden variable theories where quantum states represent statistical knowledge about the classical state and not an element of reality. This special class has attracted strong interest very recently. The communication cost of each derived simulation is given by the mutual information between the quantum state and the classical state of the parent hidden variable theory. Finally, we find that the communication complexity for single qubits is smaller than 1.28 bits. The previous known upper bound was 1.85 bits.

Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol.

PubMed

Cerezo, Javier; Aranda, Daniel; Avila Ferrer, Francisco J; Prampolini, Giacomo; Mazzeo, Giuseppe; Longhi, Giovanna; Abbate, Sergio; Santoro, Fabrizio

2018-06-01

We extend a recently proposed mixed quantum/classical method for computing the vibronic electronic circular dichroism (ECD) spectrum of molecules with different conformers, to cases where more than one hindered rotation is present. The method generalizes the standard procedure, based on the simple Boltzmann average of the vibronic spectra of the stable conformers, and includes the contribution of structures that sample all the accessible conformational space. It is applied to the simulation of the ECD spectrum of (S)-2,2,2-trifluoroanthrylethanol, a molecule with easily interconvertible conformers, whose spectrum exhibits a pattern of alternating positive and negative vibronic peaks. Results are in very good agreement with experiment and show that spectra averaged over all the sampled conformational space can deviate significantly from the simple average of the contributions of the stable conformers. The present mixed quantum/classical method is able to capture the effect of the nonlinear dependence of the rotatory strength on the molecular structure and of the anharmonic couplings among the modes responsible for molecular flexibility. Despite its computational cost, the procedure is still affordable and promises to be useful in all cases where the ECD shape arises from a subtle balance between vibronic effects and conformational variety. © 2018 Wiley Periodicals, Inc.

Faithful Transfer Arbitrary Pure States with Mixed Resources

NASA Astrophysics Data System (ADS)

Luo, Ming-Xing; Li, Lin; Ma, Song-Ya; Chen, Xiu-Bo; Yang, Yi-Xian

2013-09-01

In this paper, we show that some special mixed quantum resource experience the same property of pure entanglement such as Bell state for quantum teleportation. It is shown that one mixed state and three bits of classical communication cost can be used to teleport one unknown qubit compared with two bits via pure resources. The schemes are easily implement with model physical techniques. Moreover, these resources are also optimal and typical for faithfully remotely prepare an arbitrary qubit, two-qubit and three-qubit states with mixed quantum resources. Our schemes are completed as same as those with pure quantum entanglement resources except only 1 bit additional classical communication cost required. The success probability is independent of the form of the mixed resources.

Re'class'ification of 'quant'ified classical simulated annealing

NASA Astrophysics Data System (ADS)

Tanaka, Toshiyuki

2009-12-01

We discuss a classical reinterpretation of quantum-mechanics-based analysis of classical Markov chains with detailed balance, that is based on the quantum-classical correspondence. The classical reinterpretation is then used to demonstrate that it successfully reproduces a sufficient condition for cooling schedule in classical simulated annealing, which has the inverse-logarithmic scaling.

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics

PubMed Central

Kreula, J. M.; Clark, S. R.; Jaksch, D.

2016-01-01

We propose a non-linear, hybrid quantum-classical scheme for simulating non-equilibrium dynamics of strongly correlated fermions described by the Hubbard model in a Bethe lattice in the thermodynamic limit. Our scheme implements non-equilibrium dynamical mean field theory (DMFT) and uses a digital quantum simulator to solve a quantum impurity problem whose parameters are iterated to self-consistency via a classically computed feedback loop where quantum gate errors can be partly accounted for. We analyse the performance of the scheme in an example case. PMID:27609673

A quantum–quantum Metropolis algorithm

PubMed Central

Yung, Man-Hong; Aspuru-Guzik, Alán

2012-01-01

The classical Metropolis sampling method is a cornerstone of many statistical modeling applications that range from physics, chemistry, and biology to economics. This method is particularly suitable for sampling the thermal distributions of classical systems. The challenge of extending this method to the simulation of arbitrary quantum systems is that, in general, eigenstates of quantum Hamiltonians cannot be obtained efficiently with a classical computer. However, this challenge can be overcome by quantum computers. Here, we present a quantum algorithm which fully generalizes the classical Metropolis algorithm to the quantum domain. The meaning of quantum generalization is twofold: The proposed algorithm is not only applicable to both classical and quantum systems, but also offers a quantum speedup relative to the classical counterpart. Furthermore, unlike the classical method of quantum Monte Carlo, this quantum algorithm does not suffer from the negative-sign problem associated with fermionic systems. Applications of this algorithm include the study of low-temperature properties of quantum systems, such as the Hubbard model, and preparing the thermal states of sizable molecules to simulate, for example, chemical reactions at an arbitrary temperature. PMID:22215584

Hybrid Quantum-Classical Approach to Quantum Optimal Control.

PubMed

Li, Jun; Yang, Xiaodong; Peng, Xinhua; Sun, Chang-Pu

2017-04-14

A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal control problem. We show that the most computationally demanding part of gradient-based algorithms, namely, computing the fitness function and its gradient for a control input, can be accomplished by the process of evolution and measurement on a quantum simulator. By posing queries to and receiving answers from the quantum simulator, classical computing devices update the control parameters until an optimal control solution is found. To demonstrate the quantum-classical scheme in experiment, we use a seven-qubit nuclear magnetic resonance system, on which we have succeeded in optimizing state preparation without involving classical computation of the large Hilbert space evolution.

Quantum-capacity-approaching codes for the detected-jump channel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grassl, Markus; Wei Zhaohui; Ji Zhengfeng

2010-12-15

The quantum-channel capacity gives the ultimate limit for the rate at which quantum data can be reliably transmitted through a noisy quantum channel. Degradable quantum channels are among the few channels whose quantum capacities are known. Given the quantum capacity of a degradable channel, it remains challenging to find a practical coding scheme which approaches capacity. Here we discuss code designs for the detected-jump channel, a degradable channel with practical relevance describing the physics of spontaneous decay of atoms with detected photon emission. We show that this channel can be used to simulate a binary classical channel with both erasuresmore » and bit flips. The capacity of the simulated classical channel gives a lower bound on the quantum capacity of the detected-jump channel. When the jump probability is small, it almost equals the quantum capacity. Hence using a classical capacity-approaching code for the simulated classical channel yields a quantum code which approaches the quantum capacity of the detected-jump channel.« less

A strategy for quantum algorithm design assisted by machine learning

NASA Astrophysics Data System (ADS)

Bang, Jeongho; Ryu, Junghee; Yoo, Seokwon; Pawłowski, Marcin; Lee, Jinhyoung

2014-07-01

We propose a method for quantum algorithm design assisted by machine learning. The method uses a quantum-classical hybrid simulator, where a ‘quantum student’ is being taught by a ‘classical teacher’. In other words, in our method, the learning system is supposed to evolve into a quantum algorithm for a given problem, assisted by a classical main-feedback system. Our method is applicable for designing quantum oracle-based algorithms. We chose, as a case study, an oracle decision problem, called a Deutsch-Jozsa problem. We showed by using Monte Carlo simulations that our simulator can faithfully learn a quantum algorithm for solving the problem for a given oracle. Remarkably, the learning time is proportional to the square root of the total number of parameters, rather than showing the exponential dependence found in the classical machine learning-based method.

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

PubMed

Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

2014-11-14

Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

NASA Astrophysics Data System (ADS)

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; Martinez, Todd; Chen, Hsing-Ta; Subotnik, Joseph E.

2018-03-01

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent "spontaneous" emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using the SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978), 10.1063/1.436793] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.

Mixed quantum-classical electrodynamics: Understanding spontaneous decay and zero-point energy

DOE PAGES

Li, Tao E.; Nitzan, Abraham; Sukharev, Maxim; ...

2018-03-12

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one- and three-dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. Here, we consider three flavors of mixed quantum-classical dynamics: (i) the classical path approximation (CPA), (ii) Ehrenfest dynamics, and (iii) symmetrical quasiclassical (SQC) dynamics. Our findings are as follows: (i) The CPA fails to recover a consistent description of spontaneous emission, (ii) a consistent “spontaneous” emission can be obtained from Ehrenfest dynamics, provided that one starts in an electronic superposition state, and (iii) spontaneous emission is always obtained using SQC dynamics. Using themore » SQC and Ehrenfest frameworks, we further calculate the dynamics following an incoming pulse, but here we find very different responses: SQC and Ehrenfest dynamics deviate sometimes strongly in the calculated rate of decay of the transient excited state. Nevertheless, our work confirms the earlier observations by Miller [J. Chem. Phys. 69, 2188 (1978)] that Ehrenfest dynamics can effectively describe some aspects of spontaneous emission and highlights interesting possibilities for studying light-matter interactions with semiclassical mechanics.« less

Control aspects of quantum computing using pure and mixed states.

PubMed

Schulte-Herbrüggen, Thomas; Marx, Raimund; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Khaneja, Navin; Glaser, Steffen J

2012-10-13

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantum computational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems.

Control aspects of quantum computing using pure and mixed states

PubMed Central

Schulte-Herbrüggen, Thomas; Marx, Raimund; Fahmy, Amr; Kauffman, Louis; Lomonaco, Samuel; Khaneja, Navin; Glaser, Steffen J.

2012-01-01

Steering quantum dynamics such that the target states solve classically hard problems is paramount to quantum simulation and computation. And beyond, quantum control is also essential to pave the way to quantum technologies. Here, important control techniques are reviewed and presented in a unified frame covering quantum computational gate synthesis and spectroscopic state transfer alike. We emphasize that it does not matter whether the quantum states of interest are pure or not. While pure states underly the design of quantum circuits, ensemble mixtures of quantum states can be exploited in a more recent class of algorithms: it is illustrated by characterizing the Jones polynomial in order to distinguish between different (classes of) knots. Further applications include Josephson elements, cavity grids, ion traps and nitrogen vacancy centres in scenarios of closed as well as open quantum systems. PMID:22946034

Quantum simulator review

NASA Astrophysics Data System (ADS)

Bednar, Earl; Drager, Steven L.

2007-04-01

Quantum information processing's objective is to utilize revolutionary computing capability based on harnessing the paradigm shift offered by quantum computing to solve classically hard and computationally challenging problems. Some of our computationally challenging problems of interest include: the capability for rapid image processing, rapid optimization of logistics, protecting information, secure distributed simulation, and massively parallel computation. Currently, one important problem with quantum information processing is that the implementation of quantum computers is difficult to realize due to poor scalability and great presence of errors. Therefore, we have supported the development of Quantum eXpress and QuIDD Pro, two quantum computer simulators running on classical computers for the development and testing of new quantum algorithms and processes. This paper examines the different methods used by these two quantum computing simulators. It reviews both simulators, highlighting each simulators background, interface, and special features. It also demonstrates the implementation of current quantum algorithms on each simulator. It concludes with summary comments on both simulators.

From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics

NASA Astrophysics Data System (ADS)

Kreis, Karsten; Kremer, Kurt; Potestio, Raffaello; Tuckerman, Mark E.

2017-12-01

Path integral-based methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical simulations. To reduce this numerical effort, we recently proposed a method, based on a rigorous Hamiltonian formulation, which restricts the quantum modeling to a small but relevant spatial region within a larger reservoir where particles are treated classically. In this work, we extend this idea and show how it can be implemented along with state-of-the-art path integral simulation techniques, including path-integral molecular dynamics, which allows for the calculation of quantum statistical properties, and ring-polymer and centroid molecular dynamics, which allow the calculation of approximate quantum dynamical properties. To this end, we derive a new integration algorithm that also makes use of multiple time-stepping. The scheme is validated via adaptive classical-path-integral simulations of liquid water. Potential applications of the proposed multiresolution method are diverse and include efficient quantum simulations of interfaces as well as complex biomolecular systems such as membranes and proteins.

Hybrid classical/quantum simulation for infrared spectroscopy of water

NASA Astrophysics Data System (ADS)

Maekawa, Yuki; Sasaoka, Kenji; Ube, Takuji; Ishiguro, Takashi; Yamamoto, Takahiro

2018-05-01

We have developed a hybrid classical/quantum simulation method to calculate the infrared (IR) spectrum of water. The proposed method achieves much higher accuracy than conventional classical molecular dynamics (MD) simulations at a much lower computational cost than ab initio MD simulations. The IR spectrum of water is obtained as an ensemble average of the eigenvalues of the dynamical matrix constructed by ab initio calculations, using the positions of oxygen atoms that constitute water molecules obtained from the classical MD simulation. The calculated IR spectrum is in excellent agreement with the experimental IR spectrum.

Quantum approach to classical statistical mechanics.

PubMed

Somma, R D; Batista, C D; Ortiz, G

2007-07-20

We present a new approach to study the thermodynamic properties of d-dimensional classical systems by reducing the problem to the computation of ground state properties of a d-dimensional quantum model. This classical-to-quantum mapping allows us to extend the scope of standard optimization methods by unifying them under a general framework. The quantum annealing method is naturally extended to simulate classical systems at finite temperatures. We derive the rates to assure convergence to the optimal thermodynamic state using the adiabatic theorem of quantum mechanics. For simulated and quantum annealing, we obtain the asymptotic rates of T(t) approximately (pN)/(k(B)logt) and gamma(t) approximately (Nt)(-c/N), for the temperature and magnetic field, respectively. Other annealing strategies are also discussed.

Quantum Correlations in Nonlocal Boson Sampling.

PubMed

Shahandeh, Farid; Lund, Austin P; Ralph, Timothy C

2017-09-22

Determination of the quantum nature of correlations between two spatially separated systems plays a crucial role in quantum information science. Of particular interest is the questions of if and how these correlations enable quantum information protocols to be more powerful. Here, we report on a distributed quantum computation protocol in which the input and output quantum states are considered to be classically correlated in quantum informatics. Nevertheless, we show that the correlations between the outcomes of the measurements on the output state cannot be efficiently simulated using classical algorithms. Crucially, at the same time, local measurement outcomes can be efficiently simulated on classical computers. We show that the only known classicality criterion violated by the input and output states in our protocol is the one used in quantum optics, namely, phase-space nonclassicality. As a result, we argue that the global phase-space nonclassicality inherent within the output state of our protocol represents true quantum correlations.

Exact and efficient simulation of concordant computation

NASA Astrophysics Data System (ADS)

Cable, Hugo; Browne, Daniel E.

2015-11-01

Concordant computation is a circuit-based model of quantum computation for mixed states, that assumes that all correlations within the register are discord-free (i.e. the correlations are essentially classical) at every step of the computation. The question of whether concordant computation always admits efficient simulation by a classical computer was first considered by Eastin in arXiv:quant-ph/1006.4402v1, where an answer in the affirmative was given for circuits consisting only of one- and two-qubit gates. Building on this work, we develop the theory of classical simulation of concordant computation. We present a new framework for understanding such computations, argue that a larger class of concordant computations admit efficient simulation, and provide alternative proofs for the main results of arXiv:quant-ph/1006.4402v1 with an emphasis on the exactness of simulation which is crucial for this model. We include detailed analysis of the arithmetic complexity for solving equations in the simulation, as well as extensions to larger gates and qudits. We explore the limitations of our approach, and discuss the challenges faced in developing efficient classical simulation algorithms for all concordant computations.

Quantum simulation from the bottom up: the case of rebits

NASA Astrophysics Data System (ADS)

Enshan Koh, Dax; Yuezhen Niu, Murphy; Yoder, Theodore J.

2018-05-01

Typically, quantum mechanics is thought of as a linear theory with unitary evolution governed by the Schrödinger equation. While this is technically true and useful for a physicist, with regards to computation it is an unfortunately narrow point of view. Just as a classical computer can simulate highly nonlinear functions of classical states, so too can the more general quantum computer simulate nonlinear evolutions of quantum states. We detail one particular simulation of nonlinearity on a quantum computer, showing how the entire class of -unitary evolutions (on n qubits) can be simulated using a unitary, real-amplitude quantum computer (consisting of n  +  1 qubits in total). These operators can be represented as the sum of a linear and antilinear operator, and add an intriguing new set of nonlinear quantum gates to the toolbox of the quantum algorithm designer. Furthermore, a subgroup of these nonlinear evolutions, called the -Cliffords, can be efficiently classically simulated, by making use of the fact that Clifford operators can simulate non-Clifford (in fact, non-linear) operators. This perspective of using the physical operators that we have to simulate non-physical ones that we do not is what we call bottom-up simulation, and we give some examples of its broader implications.

Nuclear quantum effects in electronically adiabatic quantum time correlation functions: Application to the absorption spectrum of a hydrated electron

NASA Astrophysics Data System (ADS)

Turi, László; Hantal, György; Rossky, Peter J.; Borgis, Daniel

2009-07-01

A general formalism for introducing nuclear quantum effects in the expression of the quantum time correlation function of an operator in a multilevel electronic system is presented in the adiabatic limit. The final formula includes the nuclear quantum time correlation functions of the operator matrix elements, of the energy gap, and their cross terms. These quantities can be inferred and evaluated from their classical analogs obtained by mixed quantum-classical molecular dynamics simulations. The formalism is applied to the absorption spectrum of a hydrated electron, expressed in terms of the time correlation function of the dipole operator in the ground electronic state. We find that both static and dynamic nuclear quantum effects distinctly influence the shape of the absorption spectrum, especially its high energy tail related to transitions to delocalized electron states. Their inclusion does improve significantly the agreement between theory and experiment for both the low and high frequency edges of the spectrum. It does not appear sufficient, however, to resolve persistent deviations in the slow Lorentzian-like decay part of the spectrum in the intermediate 2-3 eV region.

Simulation of wave packet tunneling of interacting identical particles

NASA Astrophysics Data System (ADS)

Lozovik, Yu. E.; Filinov, A. V.; Arkhipov, A. S.

2003-02-01

We demonstrate a different method of simulation of nonstationary quantum processes, considering the tunneling of two interacting identical particles, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based on the Wigner representation of quantum mechanics. In the context of this method ensembles of classical trajectories are used to solve quantum Wigner-Liouville equation. These classical trajectories obey Hamiltonian-like equations, where the effective potential consists of the usual classical term and the quantum term, which depends on the Wigner function and its derivatives. The quantum term is calculated using local distribution of trajectories in phase space, therefore, classical trajectories are not independent, contrary to classical molecular dynamics. The developed WMD method takes into account the influence of exchange and interaction between particles. The role of direct and exchange interactions in tunneling is analyzed. The tunneling times for interacting particles are calculated.

Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

PubMed

Semenov, Alexander; Babikov, Dmitri

2015-12-17

The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward.

Topics in quantum cryptography, quantum error correction, and channel simulation

NASA Astrophysics Data System (ADS)

Luo, Zhicheng

In this thesis, we mainly investigate four different topics: efficiently implementable codes for quantum key expansion [51], quantum error-correcting codes based on privacy amplification [48], private classical capacity of quantum channels [44], and classical channel simulation with quantum side information [49, 50]. For the first topic, we propose an efficiently implementable quantum key expansion protocol, capable of increasing the size of a pre-shared secret key by a constant factor. Previously, the Shor-Preskill proof [64] of the security of the Bennett-Brassard 1984 (BB84) [6] quantum key distribution protocol relied on the theoretical existence of good classical error-correcting codes with the "dual-containing" property. But the explicit and efficiently decodable construction of such codes is unknown. We show that we can lift the dual-containing constraint by employing the non-dual-containing codes with excellent performance and efficient decoding algorithms. For the second topic, we propose a construction of Calderbank-Shor-Steane (CSS) [19, 68] quantum error-correcting codes, which are originally based on pairs of mutually dual-containing classical codes, by combining a classical code with a two-universal hash function. We show, using the results of Renner and Koenig [57], that the communication rates of such codes approach the hashing bound on tensor powers of Pauli channels in the limit of large block-length. For the third topic, we prove a regularized formula for the secret key assisted capacity region of a quantum channel for transmitting private classical information. This result parallels the work of Devetak on entanglement assisted quantum communication capacity. This formula provides a new family protocol, the private father protocol, under the resource inequality framework that includes the private classical communication without the assisted secret keys as a child protocol. For the fourth topic, we study and solve the problem of classical channel simulation with quantum side information at the receiver. Our main theorem has two important corollaries: rate-distortion theory with quantum side information and common randomness distillation. Simple proofs of achievability of classical multi-terminal source coding problems can be made via a unified approach using the channel simulation theorem as building blocks. The fully quantum generalization of the problem is also conjectured with outer and inner bounds on the achievable rate pairs.

Quantum Metropolis sampling.

PubMed

Temme, K; Osborne, T J; Vollbrecht, K G; Poulin, D; Verstraete, F

2011-03-03

The original motivation to build a quantum computer came from Feynman, who imagined a machine capable of simulating generic quantum mechanical systems--a task that is believed to be intractable for classical computers. Such a machine could have far-reaching applications in the simulation of many-body quantum physics in condensed-matter, chemical and high-energy systems. Part of Feynman's challenge was met by Lloyd, who showed how to approximately decompose the time evolution operator of interacting quantum particles into a short sequence of elementary gates, suitable for operation on a quantum computer. However, this left open the problem of how to simulate the equilibrium and static properties of quantum systems. This requires the preparation of ground and Gibbs states on a quantum computer. For classical systems, this problem is solved by the ubiquitous Metropolis algorithm, a method that has basically acquired a monopoly on the simulation of interacting particles. Here we demonstrate how to implement a quantum version of the Metropolis algorithm. This algorithm permits sampling directly from the eigenstates of the Hamiltonian, and thus evades the sign problem present in classical simulations. A small-scale implementation of this algorithm should be achievable with today's technology.

Quantized Detector Networks

NASA Astrophysics Data System (ADS)

Jaroszkiewicz, George

2017-12-01

Preface; Acronyms; 1. Introduction; 2. Questions and answers; 3. Classical bits; 4. Quantum bits; 5. Classical and quantum registers; 6. Classical register mechanics; 7. Quantum register dynamics; 8. Partial observations; 9. Mixed states and POVMs; 10. Double-slit experiments; 11. Modules; 12. Computerization and computer algebra; 13. Interferometers; 14. Quantum eraser experiments; 15. Particle decays; 16. Non-locality; 17. Bell inequalities; 18. Change and persistence; 19. Temporal correlations; 20. The Franson experiment; 21. Self-intervening networks; 22. Separability and entanglement; 23. Causal sets; 24. Oscillators; 25. Dynamical theory of observation; 26. Conclusions; Appendix; Index.

De-quantisation

NASA Astrophysics Data System (ADS)

Gruska, Jozef

2012-06-01

One of the most basic tasks in quantum information processing, communication and security (QIPCC) research, theoretically deep and practically important, is to find bounds on how really important are inherently quantum resources for speeding up computations. This area of research is bringing a variety of results that imply, often in a very unexpected and counter-intuitive way, that: (a) surprisingly large classes of quantum circuits and algorithms can be efficiently simulated on classical computers; (b) the border line between quantum processes that can and cannot be efficiently simulated on classical computers is often surprisingly thin; (c) the addition of a seemingly very simple resource or a tool often enormously increases the power of available quantum tools. These discoveries have put also a new light on our understanding of quantum phenomena and quantum physics and on the potential of its inherently quantum and often mysteriously looking phenomena. The paper motivates and surveys research and its outcomes in the area of de-quantisation, especially presents various approaches and their outcomes concerning efficient classical simulations of various families of quantum circuits and algorithms. To motivate this area of research some outcomes in the area of de-randomization of classical randomized computations.

Classical simulation of quantum error correction in a Fibonacci anyon code

NASA Astrophysics Data System (ADS)

Burton, Simon; Brell, Courtney G.; Flammia, Steven T.

2017-02-01

Classically simulating the dynamics of anyonic excitations in two-dimensional quantum systems is likely intractable in general because such dynamics are sufficient to implement universal quantum computation. However, processes of interest for the study of quantum error correction in anyon systems are typically drawn from a restricted class that displays significant structure over a wide range of system parameters. We exploit this structure to classically simulate, and thereby demonstrate the success of, an error-correction protocol for a quantum memory based on the universal Fibonacci anyon model. We numerically simulate a phenomenological model of the system and noise processes on lattice sizes of up to 128 ×128 sites, and find a lower bound on the error-correction threshold of approximately 0.125 errors per edge, which is comparable to those previously known for Abelian and (nonuniversal) non-Abelian anyon models.

Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

PubMed

Sakurai, Atsunori; Tanimura, Yoshitaka

2011-04-28

To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the frequency fluctuation is small. Thus, we observed a distinct difference between the classical and quantum mechanically calculated multidimensional spectra in the slow modulation case where spectral diffusion plays a role. This fact indicates that one may not reproduce the experimentally obtained multidimensional spectrum for high-frequency vibrational modes based on classical molecular dynamics simulations if the modulation that arises from surrounding molecules is weak and slow. A practical way to overcome the difference between the classical and quantum simulations was discussed.

Do quantum strategies always win?

NASA Astrophysics Data System (ADS)

Anand, Namit; Benjamin, Colin

2015-11-01

In a seminal paper, Meyer (Phys Rev Lett 82:1052, 1999) described the advantages of quantum game theory by looking at the classical penny flip game. A player using a quantum strategy can win against a classical player almost 100 % of the time. Here we make a slight modification to the quantum game, with the two players sharing an entangled state to begin with. We then analyze two different scenarios: First in which quantum player makes unitary transformations to his qubit, while the classical player uses a pure strategy of either flipping or not flipping the state of his qubit. In this case, the quantum player always wins against the classical player. In the second scenario, we have the quantum player making similar unitary transformations, while the classical player makes use of a mixed strategy wherein he either flips or not with some probability " p." We show that in the second scenario, 100 % win record of a quantum player is drastically reduced and for a particular probability " p" the classical player can even win against the quantum player. This is of possible relevance to the field of quantum computation as we show that in this quantum game of preserving versus destroying entanglement a particular classical algorithm can beat the quantum algorithm.

Beyond Moore's law: towards competitive quantum devices

NASA Astrophysics Data System (ADS)

Troyer, Matthias

2015-05-01

A century after the invention of quantum theory and fifty years after Bell's inequality we see the first quantum devices emerge as products that aim to be competitive with the best classical computing devices. While a universal quantum computer of non-trivial size is still out of reach there exist a number commercial and experimental devices: quantum random number generators, quantum simulators and quantum annealers. In this colloquium I will present some of these devices and validation tests we performed on them. Quantum random number generators use the inherent randomness in quantum measurements to produce true random numbers, unlike classical pseudorandom number generators which are inherently deterministic. Optical lattice emulators use ultracold atomic gases in optical lattices to mimic typical models of condensed matter physics. In my talk I will focus especially on the devices built by Canadian company D-Wave systems, which are special purpose quantum simulators for solving hard classical optimization problems. I will review the controversy around the quantum nature of these devices and will compare them to state of the art classical algorithms. I will end with an outlook towards universal quantum computing and end with the question: which important problems that are intractable even for post-exa-scale classical computers could we expect to solve once we have a universal quantum computer?

Entangled trajectories Hamiltonian dynamics for treating quantum nuclear effects

NASA Astrophysics Data System (ADS)

Smith, Brendan; Akimov, Alexey V.

2018-04-01

A simple and robust methodology, dubbed Entangled Trajectories Hamiltonian Dynamics (ETHD), is developed to capture quantum nuclear effects such as tunneling and zero-point energy through the coupling of multiple classical trajectories. The approach reformulates the classically mapped second-order Quantized Hamiltonian Dynamics (QHD-2) in terms of coupled classical trajectories. The method partially enforces the uncertainty principle and facilitates tunneling. The applicability of the method is demonstrated by studying the dynamics in symmetric double well and cubic metastable state potentials. The methodology is validated using exact quantum simulations and is compared to QHD-2. We illustrate its relationship to the rigorous Bohmian quantum potential approach, from which ETHD can be derived. Our simulations show a remarkable agreement of the ETHD calculation with the quantum results, suggesting that ETHD may be a simple and inexpensive way of including quantum nuclear effects in molecular dynamics simulations.

Communication cost of simulating Bell correlations.

PubMed

Toner, B F; Bacon, D

2003-10-31

What classical resources are required to simulate quantum correlations? For the simplest and most important case of local projective measurements on an entangled Bell pair state, we show that exact simulation is possible using local hidden variables augmented by just one bit of classical communication. Certain quantum teleportation experiments, which teleport a single qubit, therefore admit a local hidden variables model.

On the importance of an accurate representation of the initial state of the system in classical dynamics simulations

NASA Astrophysics Data System (ADS)

García-Vela, A.

2000-05-01

A definition of a quantum-type phase-space distribution is proposed in order to represent the initial state of the system in a classical dynamics simulation. The central idea is to define an initial quantum phase-space state of the system as the direct product of the coordinate and momentum representations of the quantum initial state. The phase-space distribution is then obtained as the square modulus of this phase-space state. The resulting phase-space distribution closely resembles the quantum nature of the system initial state. The initial conditions are sampled with the distribution, using a grid technique in phase space. With this type of sampling the distribution of initial conditions reproduces more faithfully the shape of the original phase-space distribution. The method is applied to generate initial conditions describing the three-dimensional state of the Ar-HCl cluster prepared by ultraviolet excitation. The photodissociation dynamics is simulated by classical trajectories, and the results are compared with those of a wave packet calculation. The classical and quantum descriptions are found in good agreement for those dynamical events less subject to quantum effects. The classical result fails to reproduce the quantum mechanical one for the more strongly quantum features of the dynamics. The properties and applicability of the phase-space distribution and the sampling technique proposed are discussed.

Transient chaos - a resolution of breakdown of quantum-classical correspondence in optomechanics.

PubMed

Wang, Guanglei; Lai, Ying-Cheng; Grebogi, Celso

2016-10-17

Recently, the phenomenon of quantum-classical correspondence breakdown was uncovered in optomechanics, where in the classical regime the system exhibits chaos but in the corresponding quantum regime the motion is regular - there appears to be no signature of classical chaos whatsoever in the corresponding quantum system, generating a paradox. We find that transient chaos, besides being a physically meaningful phenomenon by itself, provides a resolution. Using the method of quantum state diffusion to simulate the system dynamics subject to continuous homodyne detection, we uncover transient chaos associated with quantum trajectories. The transient behavior is consistent with chaos in the classical limit, while the long term evolution of the quantum system is regular. Transient chaos thus serves as a bridge for the quantum-classical transition (QCT). Strikingly, as the system transitions from the quantum to the classical regime, the average chaotic transient lifetime increases dramatically (faster than the Ehrenfest time characterizing the QCT for isolated quantum systems). We develop a physical theory to explain the scaling law.

Transient chaos - a resolution of breakdown of quantum-classical correspondence in optomechanics

PubMed Central

Wang, Guanglei; Lai, Ying-Cheng; Grebogi, Celso

2016-01-01

Recently, the phenomenon of quantum-classical correspondence breakdown was uncovered in optomechanics, where in the classical regime the system exhibits chaos but in the corresponding quantum regime the motion is regular - there appears to be no signature of classical chaos whatsoever in the corresponding quantum system, generating a paradox. We find that transient chaos, besides being a physically meaningful phenomenon by itself, provides a resolution. Using the method of quantum state diffusion to simulate the system dynamics subject to continuous homodyne detection, we uncover transient chaos associated with quantum trajectories. The transient behavior is consistent with chaos in the classical limit, while the long term evolution of the quantum system is regular. Transient chaos thus serves as a bridge for the quantum-classical transition (QCT). Strikingly, as the system transitions from the quantum to the classical regime, the average chaotic transient lifetime increases dramatically (faster than the Ehrenfest time characterizing the QCT for isolated quantum systems). We develop a physical theory to explain the scaling law. PMID:27748418

The ambiguity of simplicity in quantum and classical simulation

NASA Astrophysics Data System (ADS)

Aghamohammadi, Cina; Mahoney, John R.; Crutchfield, James P.

2017-04-01

A system's perceived simplicity depends on whether it is represented classically or quantally. This is not so surprising, as classical and quantum physics are descriptive frameworks built on different assumptions that capture, emphasize, and express different properties and mechanisms. What is surprising is that, as we demonstrate, simplicity is ambiguous: the relative simplicity between two systems can change sign when moving between classical and quantum descriptions. Here, we associate simplicity with small model-memory. We see that the notions of absolute physical simplicity at best form a partial, not a total, order. This suggests that appeals to principles of physical simplicity, via Ockham's Razor or to the ;elegance; of competing theories, may be fundamentally subjective. Recent rapid progress in quantum computation and quantum simulation suggest that the ambiguity of simplicity will strongly impact statistical inference and, in particular, model selection.

Quantum machine learning: a classical perspective

NASA Astrophysics Data System (ADS)

Ciliberto, Carlo; Herbster, Mark; Ialongo, Alessandro Davide; Pontil, Massimiliano; Rocchetto, Andrea; Severini, Simone; Wossnig, Leonard

2018-01-01

Recently, increased computational power and data availability, as well as algorithmic advances, have led machine learning (ML) techniques to impressive results in regression, classification, data generation and reinforcement learning tasks. Despite these successes, the proximity to the physical limits of chip fabrication alongside the increasing size of datasets is motivating a growing number of researchers to explore the possibility of harnessing the power of quantum computation to speed up classical ML algorithms. Here we review the literature in quantum ML and discuss perspectives for a mixed readership of classical ML and quantum computation experts. Particular emphasis will be placed on clarifying the limitations of quantum algorithms, how they compare with their best classical counterparts and why quantum resources are expected to provide advantages for learning problems. Learning in the presence of noise and certain computationally hard problems in ML are identified as promising directions for the field. Practical questions, such as how to upload classical data into quantum form, will also be addressed.

Quantum machine learning: a classical perspective

PubMed Central

Ciliberto, Carlo; Herbster, Mark; Ialongo, Alessandro Davide; Pontil, Massimiliano; Severini, Simone; Wossnig, Leonard

2018-01-01

Recently, increased computational power and data availability, as well as algorithmic advances, have led machine learning (ML) techniques to impressive results in regression, classification, data generation and reinforcement learning tasks. Despite these successes, the proximity to the physical limits of chip fabrication alongside the increasing size of datasets is motivating a growing number of researchers to explore the possibility of harnessing the power of quantum computation to speed up classical ML algorithms. Here we review the literature in quantum ML and discuss perspectives for a mixed readership of classical ML and quantum computation experts. Particular emphasis will be placed on clarifying the limitations of quantum algorithms, how they compare with their best classical counterparts and why quantum resources are expected to provide advantages for learning problems. Learning in the presence of noise and certain computationally hard problems in ML are identified as promising directions for the field. Practical questions, such as how to upload classical data into quantum form, will also be addressed. PMID:29434508

Quantum machine learning: a classical perspective.

PubMed

Ciliberto, Carlo; Herbster, Mark; Ialongo, Alessandro Davide; Pontil, Massimiliano; Rocchetto, Andrea; Severini, Simone; Wossnig, Leonard

2018-01-01

Recently, increased computational power and data availability, as well as algorithmic advances, have led machine learning (ML) techniques to impressive results in regression, classification, data generation and reinforcement learning tasks. Despite these successes, the proximity to the physical limits of chip fabrication alongside the increasing size of datasets is motivating a growing number of researchers to explore the possibility of harnessing the power of quantum computation to speed up classical ML algorithms. Here we review the literature in quantum ML and discuss perspectives for a mixed readership of classical ML and quantum computation experts. Particular emphasis will be placed on clarifying the limitations of quantum algorithms, how they compare with their best classical counterparts and why quantum resources are expected to provide advantages for learning problems. Learning in the presence of noise and certain computationally hard problems in ML are identified as promising directions for the field. Practical questions, such as how to upload classical data into quantum form, will also be addressed.

Integration of quantum key distribution and private classical communication through continuous variable

NASA Astrophysics Data System (ADS)

Wang, Tianyi; Gong, Feng; Lu, Anjiang; Zhang, Damin; Zhang, Zhengping

2017-12-01

In this paper, we propose a scheme that integrates quantum key distribution and private classical communication via continuous variables. The integrated scheme employs both quadratures of a weak coherent state, with encrypted bits encoded on the signs and Gaussian random numbers encoded on the values of the quadratures. The integration enables quantum and classical data to share the same physical and logical channel. Simulation results based on practical system parameters demonstrate that both classical communication and quantum communication can be implemented over distance of tens of kilometers, thus providing a potential solution for simultaneous transmission of quantum communication and classical communication.

A Study on Fast Gates for Large-Scale Quantum Simulation with Trapped Ions

PubMed Central

Taylor, Richard L.; Bentley, Christopher D. B.; Pedernales, Julen S.; Lamata, Lucas; Solano, Enrique; Carvalho, André R. R.; Hope, Joseph J.

2017-01-01

Large-scale digital quantum simulations require thousands of fundamental entangling gates to construct the simulated dynamics. Despite success in a variety of small-scale simulations, quantum information processing platforms have hitherto failed to demonstrate the combination of precise control and scalability required to systematically outmatch classical simulators. We analyse how fast gates could enable trapped-ion quantum processors to achieve the requisite scalability to outperform classical computers without error correction. We analyze the performance of a large-scale digital simulator, and find that fidelity of around 70% is realizable for π-pulse infidelities below 10−5 in traps subject to realistic rates of heating and dephasing. This scalability relies on fast gates: entangling gates faster than the trap period. PMID:28401945

A Study on Fast Gates for Large-Scale Quantum Simulation with Trapped Ions.

PubMed

Taylor, Richard L; Bentley, Christopher D B; Pedernales, Julen S; Lamata, Lucas; Solano, Enrique; Carvalho, André R R; Hope, Joseph J

2017-04-12

Large-scale digital quantum simulations require thousands of fundamental entangling gates to construct the simulated dynamics. Despite success in a variety of small-scale simulations, quantum information processing platforms have hitherto failed to demonstrate the combination of precise control and scalability required to systematically outmatch classical simulators. We analyse how fast gates could enable trapped-ion quantum processors to achieve the requisite scalability to outperform classical computers without error correction. We analyze the performance of a large-scale digital simulator, and find that fidelity of around 70% is realizable for π-pulse infidelities below 10 -5 in traps subject to realistic rates of heating and dephasing. This scalability relies on fast gates: entangling gates faster than the trap period.

Introduction to Quantum Intelligence

NASA Technical Reports Server (NTRS)

Zak, Michail

1996-01-01

An impact of ideas associated with the concept of a hypothetical quantum computer upon classical computing is analyzed. Two fundamental properties of quantum computing: direct simulations of probabilities, and influence between different branches of probabilistic scenarios, as well as their classical versions, are discussed.

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

NASA Astrophysics Data System (ADS)

Bonhommeau, David; Truhlar, Donald G.

2008-07-01

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

PubMed

Bonhommeau, David; Truhlar, Donald G

2008-07-07

The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

Dynamics of tripartite quantum entanglement and discord under a classical dephasing random telegraph noise

NASA Astrophysics Data System (ADS)

Kenfack, Lionel Tenemeza; Tchoffo, Martin; Fai, Lukong Cornelius

2017-02-01

We address the dynamics of quantum correlations, including entanglement and quantum discord of a three-qubit system interacting with a classical pure dephasing random telegraph noise (RTN) in three different physical environmental situations (independent, mixed and common environments). Two initial entangled states of the system are examined, namely the Greenberger-Horne-Zeilinger (GHZ)- and Werner (W)-type states. The classical noise is introduced as a stochastic process affecting the energy splitting of the qubits. With the help of suitable measures of tripartite entanglement (entanglement witnesses and lower bound of concurrence) and quantum discord (global quantum discord and quantum dissension), we show that the evolution of quantum correlations is not only affected by the type of the system-environment interaction but also by the input configuration of the qubits and the memory properties of the environmental noise. Indeed, depending on the memory properties of the environmental noise and the initial state considered, we find that independent, common and mixed environments can play opposite roles in preserving quantum correlations, and that the sudden death and revival phenomena or the survival of quantum correlations may occur. On the other hand, we also show that the W-type state has strong dynamics under this noise than the GHZ-type ones.

An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.

PubMed

Causo, Maria Serena; Ciccotti, Giovanni; Bonella, Sara; Vuilleumier, Rodolphe

2006-08-17

Linearized mixed quantum-classical simulations are a promising approach for calculating time-correlation functions. At the moment, however, they suffer from some numerical problems that may compromise their efficiency and reliability in applications to realistic condensed-phase systems. In this paper, we present a method that improves upon the convergence properties of the standard algorithm for linearized calculations by implementing a cumulant expansion of the relevant averages. The effectiveness of the new approach is tested by applying it to the challenging computation of the diffusion of an excess electron in a metal-molten salt solution.

Abstract quantum computing machines and quantum computational logics

NASA Astrophysics Data System (ADS)

Chiara, Maria Luisa Dalla; Giuntini, Roberto; Sergioli, Giuseppe; Leporini, Roberto

2016-06-01

Classical and quantum parallelism are deeply different, although it is sometimes claimed that quantum Turing machines are nothing but special examples of classical probabilistic machines. We introduce the concepts of deterministic state machine, classical probabilistic state machine and quantum state machine. On this basis, we discuss the question: To what extent can quantum state machines be simulated by classical probabilistic state machines? Each state machine is devoted to a single task determined by its program. Real computers, however, behave differently, being able to solve different kinds of problems. This capacity can be modeled, in the quantum case, by the mathematical notion of abstract quantum computing machine, whose different programs determine different quantum state machines. The computations of abstract quantum computing machines can be linguistically described by the formulas of a particular form of quantum logic, termed quantum computational logic.

Smoothed quantum-classical states in time-irreversible hybrid dynamics

NASA Astrophysics Data System (ADS)

Budini, Adrián A.

2017-09-01

We consider a quantum system continuously monitored in time which in turn is coupled to an arbitrary dissipative classical system (diagonal reduced density matrix). The quantum and classical dynamics can modify each other, being described by an arbitrary time-irreversible hybrid Lindblad equation. Given a measurement trajectory, a conditional bipartite stochastic state can be inferred by taking into account all previous recording information (filtering). Here, we demonstrate that the joint quantum-classical state can also be inferred by taking into account both past and future measurement results (smoothing). The smoothed hybrid state is estimated without involving information from unobserved measurement channels. Its average over recording realizations recovers the joint time-irreversible behavior. As an application we consider a fluorescent system monitored by an inefficient photon detector. This feature is taken into account through a fictitious classical two-level system. The average purity of the smoothed quantum state increases over that of the (mixed) state obtained from the standard quantum jump approach.

Positive Wigner functions render classical simulation of quantum computation efficient.

PubMed

Mari, A; Eisert, J

2012-12-07

We show that quantum circuits where the initial state and all the following quantum operations can be represented by positive Wigner functions can be classically efficiently simulated. This is true both for continuous-variable as well as discrete variable systems in odd prime dimensions, two cases which will be treated on entirely the same footing. Noting the fact that Clifford and Gaussian operations preserve the positivity of the Wigner function, our result generalizes the Gottesman-Knill theorem. Our algorithm provides a way of sampling from the output distribution of a computation or a simulation, including the efficient sampling from an approximate output distribution in the case of sampling imperfections for initial states, gates, or measurements. In this sense, this work highlights the role of the positive Wigner function as separating classically efficiently simulable systems from those that are potentially universal for quantum computing and simulation, and it emphasizes the role of negativity of the Wigner function as a computational resource.

Quantum dynamical simulations of local field enhancement in metal nanoparticles.

PubMed

Negre, Christian F A; Perassi, Eduardo M; Coronado, Eduardo A; Sánchez, Cristián G

2013-03-27

Field enhancements (Γ) around small Ag nanoparticles (NPs) are calculated using a quantum dynamical simulation formalism and the results are compared with electrodynamic simulations using the discrete dipole approximation (DDA) in order to address the important issue of the intrinsic atomistic structure of NPs. Quite remarkably, in both quantum and classical approaches the highest values of Γ are located in the same regions around single NPs. However, by introducing a complete atomistic description of the metallic NPs in optical simulations, a different pattern of the Γ distribution is obtained. Knowing the correct pattern of the Γ distribution around NPs is crucial for understanding the spectroscopic features of molecules inside hot spots. The enhancement produced by surface plasmon coupling is studied by using both approaches in NP dimers for different inter-particle distances. The results show that the trend of the variation of Γ versus inter-particle distance is different for classical and quantum simulations. This difference is explained in terms of a charge transfer mechanism that cannot be obtained with classical electrodynamics. Finally, time dependent distribution of the enhancement factor is simulated by introducing a time dependent field perturbation into the Hamiltonian, allowing an assessment of the localized surface plasmon resonance quantum dynamics.

Recommender engine for continuous-time quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Huang, Li; Yang, Yi-feng; Wang, Lei

2017-03-01

Recommender systems play an essential role in the modern business world. They recommend favorable items such as books, movies, and search queries to users based on their past preferences. Applying similar ideas and techniques to Monte Carlo simulations of physical systems boosts their efficiency without sacrificing accuracy. Exploiting the quantum to classical mapping inherent in the continuous-time quantum Monte Carlo methods, we construct a classical molecular gas model to reproduce the quantum distributions. We then utilize powerful molecular simulation techniques to propose efficient quantum Monte Carlo updates. The recommender engine approach provides a general way to speed up the quantum impurity solvers.

Ehrenfest dynamics is purity non-preserving: A necessary ingredient for decoherence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alonso, J. L.; Instituto de Biocomputacion y Fisica de Sistemas Complejos; Unidad Asociada IQFR-BIFI, Universidad de Zaragoza, Mariano Esquillor s/n, E-50018 Zaragoza

2012-08-07

We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we choose to work in the statistical Ehrenfest formalism that we introduced in Alonso et al. [J. Phys. A: Math. Theor. 44, 396004 (2011)]. From it, we develop a new framework to determine exactly the change in the purity of the quantum subsystem along with the evolution of a statistical Ehrenfest system. In a simple case, we verify how and to which extent Ehrenfest statistical dynamicsmore » makes a system with more than one classical trajectory, and an initial quantum pure state become a quantum mixed one. We prove this numerically showing how the evolution of purity depends on time, on the dimension of the quantum state space D, and on the number of classical trajectories N of the initial distribution. The results in this work open new perspectives for studying decoherence with Ehrenfest dynamics.« less

Line mixing effects in isotropic Raman spectra of pure N{sub 2}: A classical trajectory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ivanov, Sergey V., E-mail: serg.vict.ivanov@gmail.com; Boulet, Christian; Buzykin, Oleg G.

2014-11-14

Line mixing effects in the Q branch of pure N{sub 2} isotropic Raman scattering are studied at room temperature using a classical trajectory method. It is the first study using an extended modified version of Gordon's classical theory of impact broadening and shift of rovibrational lines. The whole relaxation matrix is calculated using an exact 3D classical trajectory method for binary collisions of rigid N{sub 2} molecules employing the most up-to-date intermolecular potential energy surface (PES). A simple symmetrizing procedure is employed to improve off-diagonal cross-sections to make them obeying exactly the principle of detailed balance. The adequacy of themore » results is confirmed by the sum rule. The comparison is made with available experimental data as well as with benchmark fully quantum close coupling [F. Thibault, C. Boulet, and Q. Ma, J. Chem. Phys. 140, 044303 (2014)] and refined semi-classical Robert-Bonamy [C. Boulet, Q. Ma, and F. Thibault, J. Chem. Phys. 140, 084310 (2014)] results. All calculations (classical, quantum, and semi-classical) were made using the same PES. The agreement between classical and quantum relaxation matrices is excellent, opening the way to the analysis of more complex molecular systems.« less

Four wave mixing as a probe of the vacuum

NASA Astrophysics Data System (ADS)

Tennant, Daniel M.

2016-06-01

Much attention has been paid to the quantum structure of the vacuum. Higher order processes in quantum electrodynamics are strongly believed to cause polarization and even breakdown of the vacuum in the presence of strong fields soon to be accessible in high intensity laser experiments. Less explored consequences of strong field electrodynamics include effects from Born-Infeld type of electromagnetic theories, a nonlinear electrodynamics that follows from classical considerations as opposed to coupling to virtual fluctuations. In this article, I will demonstrate how vacuum four wave mixing has the possibility to differentiate between these two types of vacuum responses: quantum effects on one hand and nonlinear classical extensions on the other.

Driven topological systems in the classical limit

NASA Astrophysics Data System (ADS)

Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

2017-03-01

Periodically driven quantum systems can exhibit topologically nontrivial behavior, even when their quasienergy bands have zero Chern numbers. Much work has been conducted on noninteracting quantum-mechanical models where this kind of behavior is present. However, the inclusion of interactions in out-of-equilibrium quantum systems can prove to be quite challenging. On the other hand, the classical counterpart of hard-core interactions can be simulated efficiently via constrained random walks. The noninteracting model, proposed by Rudner et al. [Phys. Rev. X 3, 031005 (2013), 10.1103/PhysRevX.3.031005], has a special point for which the system is equivalent to a classical random walk. We consider the classical counterpart of this model, which is exact at a special point even when hard-core interactions are present, and show how these quantitatively affect the edge currents in a strip geometry. We find that the interacting classical system is well described by a mean-field theory. Using this we simulate the dynamics of the classical system, which show that the interactions play the role of Markovian, or time-dependent disorder. By comparing the evolution of classical and quantum edge currents in small lattices, we find regimes where the classical limit considered gives good insight into the quantum problem.

Hidden Statistics Approach to Quantum Simulations

NASA Technical Reports Server (NTRS)

Zak, Michail

2010-01-01

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Impossibility of Classically Simulating One-Clean-Qubit Model with Multiplicative Error

NASA Astrophysics Data System (ADS)

Fujii, Keisuke; Kobayashi, Hirotada; Morimae, Tomoyuki; Nishimura, Harumichi; Tamate, Shuhei; Tani, Seiichiro

2018-05-01

The one-clean-qubit model (or the deterministic quantum computation with one quantum bit model) is a restricted model of quantum computing where all but a single input qubits are maximally mixed. It is known that the probability distribution of measurement results on three output qubits of the one-clean-qubit model cannot be classically efficiently sampled within a constant multiplicative error unless the polynomial-time hierarchy collapses to the third level [T. Morimae, K. Fujii, and J. F. Fitzsimons, Phys. Rev. Lett. 112, 130502 (2014), 10.1103/PhysRevLett.112.130502]. It was open whether we can keep the no-go result while reducing the number of output qubits from three to one. Here, we solve the open problem affirmatively. We also show that the third-level collapse of the polynomial-time hierarchy can be strengthened to the second-level one. The strengthening of the collapse level from the third to the second also holds for other subuniversal models such as the instantaneous quantum polynomial model [M. Bremner, R. Jozsa, and D. J. Shepherd, Proc. R. Soc. A 467, 459 (2011), 10.1098/rspa.2010.0301] and the boson sampling model [S. Aaronson and A. Arkhipov, STOC 2011, p. 333]. We additionally study the classical simulatability of the one-clean-qubit model with further restrictions on the circuit depth or the gate types.

Hybrid quantum-classical modeling of quantum dot devices

NASA Astrophysics Data System (ADS)

Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas

2017-11-01

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.

Quantum predictions for an unmeasured system cannot be simulated with a finite-memory classical system

NASA Astrophysics Data System (ADS)

Tavakoli, Armin; Cabello, Adán

2018-03-01

We consider an ideal experiment in which unlimited nonprojective quantum measurements are sequentially performed on a system that is initially entangled with a distant one. At each step of the sequence, the measurements are randomly chosen between two. However, regardless of which measurement is chosen or which outcome is obtained, the quantum state of the pair always remains entangled. We show that the classical simulation of the reduced state of the distant system requires not only unlimited rounds of communication, but also that the distant system has infinite memory. Otherwise, a thermodynamical argument predicts heating at a distance. Our proposal can be used for experimentally ruling out nonlocal finite-memory classical models of quantum theory.

Potentials of Mean Force With Ab Initio Mixed Hamiltonian Models of Solvation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dupuis, Michel; Schenter, Gregory K.; Garrett, Bruce C.

2003-08-01

We give an account of a computationally tractable and efficient procedure for the calculation of potentials of mean force using mixed Hamiltonian models of electronic structure where quantum subsystems are described with computationally intensive ab initio wavefunctions. The mixed Hamiltonian is mapped into an all-classical Hamiltonian that is amenable to a thermodynamic perturbation treatment for the calculation of free energies. A small number of statistically uncorrelated (solute-solvent) configurations are selected from the Monte Carlo random walk generated with the all-classical Hamiltonian approximation. Those are used in the averaging of the free energy using the mixed quantum/classical Hamiltonian. The methodology ismore » illustrated for the micro-solvated SN2 substitution reaction of methyl chloride by hydroxide. We also compare the potential of mean force calculated with the above protocol with an approximate formalism, one in which the potential of mean force calculated with the all-classical Hamiltonian is simply added to the energy of the isolated (non-solvated) solute along the reaction path. Interestingly the latter approach is found to be in semi-quantitative agreement with the full mixed Hamiltonian approximation.« less

Building an adiabatic quantum computer simulation in the classroom

NASA Astrophysics Data System (ADS)

Rodríguez-Laguna, Javier; Santalla, Silvia N.

2018-05-01

We present a didactic introduction to adiabatic quantum computation (AQC) via the explicit construction of a classical simulator of quantum computers. This constitutes a suitable route to introduce several important concepts for advanced undergraduates in physics: quantum many-body systems, quantum phase transitions, disordered systems, spin-glasses, and computational complexity theory.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory.

PubMed

Marsalek, Ondrej; Markland, Thomas E

2016-02-07

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding as a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors.

PubMed

Sundar, Vikram; Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán

2018-04-05

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner-Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

Performance of quantum annealing on random Ising problems implemented using the D-Wave Two

NASA Astrophysics Data System (ADS)

Wang, Zhihui; Job, Joshua; Rønnow, Troels F.; Troyer, Matthias; Lidar, Daniel A.; USC Collaboration; ETH Collaboration

2014-03-01

Detecting a possible speedup of quantum annealing compared to classical algorithms is a pressing task in experimental adiabatic quantum computing. In this talk, we discuss the performance of the D-Wave Two quantum annealing device on Ising spin glass problems. The expected time to solution for the device to solve random instances with up to 503 spins and with specified coupling ranges is evaluated while carefully addressing the issue of statistical errors. We perform a systematic comparison of the expected time to solution between the D-Wave Two and classical stochastic solvers, specifically simulated annealing, and simulated quantum annealing based on quantum Monte Carlo, and discuss the question of speedup.

Quantum information processing with superconducting circuits: a review.

PubMed

Wendin, G

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

Quantum information processing with superconducting circuits: a review

NASA Astrophysics Data System (ADS)

Wendin, G.

2017-10-01

During the last ten years, superconducting circuits have passed from being interesting physical devices to becoming contenders for near-future useful and scalable quantum information processing (QIP). Advanced quantum simulation experiments have been shown with up to nine qubits, while a demonstration of quantum supremacy with fifty qubits is anticipated in just a few years. Quantum supremacy means that the quantum system can no longer be simulated by the most powerful classical supercomputers. Integrated classical-quantum computing systems are already emerging that can be used for software development and experimentation, even via web interfaces. Therefore, the time is ripe for describing some of the recent development of superconducting devices, systems and applications. As such, the discussion of superconducting qubits and circuits is limited to devices that are proven useful for current or near future applications. Consequently, the centre of interest is the practical applications of QIP, such as computation and simulation in Physics and Chemistry.

Quantum localization for a kicked rotor with accelerator mode islands.

PubMed

Iomin, A; Fishman, S; Zaslavsky, G M

2002-03-01

Dynamical localization of classical superdiffusion for the quantum kicked rotor is studied in the semiclassical limit. Both classical and quantum dynamics of the system become more complicated under the conditions of mixed phase space with accelerator mode islands. Recently, long time quantum flights due to the accelerator mode islands have been found. By exploration of their dynamics, it is shown here that the classical-quantum duality of the flights leads to their localization. The classical mechanism of superdiffusion is due to accelerator mode dynamics, while quantum tunneling suppresses the superdiffusion and leads to localization of the wave function. Coupling of the regular type dynamics inside the accelerator mode island structures to dynamics in the chaotic sea proves increasing the localization length. A numerical procedure and an analytical method are developed to obtain an estimate of the localization length which, as it is shown, has exponentially large scaling with the dimensionless Planck's constant (tilde)h<1 in the semiclassical limit. Conditions for the validity of the developed method are specified.

Quantum and quasi-classical collisional dynamics of O{sub 2}–Ar at high temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ulusoy, Inga S.; Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400; Andrienko, Daniil A.

A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate verymore » good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.« less

Quantum and quasi-classical collisional dynamics of O2-Ar at high temperatures

NASA Astrophysics Data System (ADS)

Ulusoy, Inga S.; Andrienko, Daniil A.; Boyd, Iain D.; Hernandez, Rigoberto

2016-06-01

A hypersonic vehicle traveling at a high speed disrupts the distribution of internal states in the ambient flow and introduces a nonequilibrium distribution in the post-shock conditions. We investigate the vibrational relaxation in diatom-atom collisions in the range of temperatures between 1000 and 10 000 K by comparing results of extensive fully quantum-mechanical and quasi-classical simulations with available experimental data. The present paper simulates the interaction of molecular oxygen with argon as the first step in developing the aerothermodynamics models based on first principles. We devise a routine to standardize such calculations also for other scattering systems. Our results demonstrate very good agreement of vibrational relaxation time, derived from quantum-mechanical calculations with the experimental measurements conducted in shock tube facilities. At the same time, the quasi-classical simulations fail to accurately predict rates of vibrationally inelastic transitions at temperatures lower than 3000 K. This observation and the computational cost of adopted methods suggest that the next generation of high fidelity thermochemical models should be a combination of quantum and quasi-classical approaches.

Zero-point energy effects in anion solvation shells.

PubMed

Habershon, Scott

2014-05-21

By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.

Superior memory efficiency of quantum devices for the simulation of continuous-time stochastic processes

NASA Astrophysics Data System (ADS)

Elliott, Thomas J.; Gu, Mile

2018-03-01

Continuous-time stochastic processes pervade everyday experience, and the simulation of models of these processes is of great utility. Classical models of systems operating in continuous-time must typically track an unbounded amount of information about past behaviour, even for relatively simple models, enforcing limits on precision due to the finite memory of the machine. However, quantum machines can require less information about the past than even their optimal classical counterparts to simulate the future of discrete-time processes, and we demonstrate that this advantage extends to the continuous-time regime. Moreover, we show that this reduction in the memory requirement can be unboundedly large, allowing for arbitrary precision even with a finite quantum memory. We provide a systematic method for finding superior quantum constructions, and a protocol for analogue simulation of continuous-time renewal processes with a quantum machine.

Classical and quantum dynamics of a kicked relativistic particle in a box

NASA Astrophysics Data System (ADS)

Yusupov, J. R.; Otajanov, D. M.; Eshniyazov, V. E.; Matrasulov, D. U.

2018-03-01

We study classical and quantum dynamics of a kicked relativistic particle confined in a one dimensional box. It is found that in classical case for chaotic motion the average kinetic energy grows in time, while for mixed regime the growth is suppressed. However, in case of regular motion energy fluctuates around certain value. Quantum dynamics is treated by solving the time-dependent Dirac equation with delta-kicking potential, whose exact solution is obtained for single kicking period. In quantum case, depending on the values of the kicking parameters, the average kinetic energy can be quasi periodic, or fluctuating around some value. Particle transport is studied by considering spatio-temporal evolution of the Gaussian wave packet and by analyzing the trembling motion.

Momentum Distribution as a Fingerprint of Quantum Delocalization in Enzymatic Reactions: Open-Chain Path-Integral Simulations of Model Systems and the Hydride Transfer in Dihydrofolate Reductase.

PubMed

Engel, Hamutal; Doron, Dvir; Kohen, Amnon; Major, Dan Thomas

2012-04-10

The inclusion of nuclear quantum effects such as zero-point energy and tunneling is of great importance in studying condensed phase chemical reactions involving the transfer of protons, hydrogen atoms, and hydride ions. In the current work, we derive an efficient quantum simulation approach for the computation of the momentum distribution in condensed phase chemical reactions. The method is based on a quantum-classical approach wherein quantum and classical simulations are performed separately. The classical simulations use standard sampling techniques, whereas the quantum simulations employ an open polymer chain path integral formulation which is computed using an efficient Monte Carlo staging algorithm. The approach is validated by applying it to a one-dimensional harmonic oscillator and symmetric double-well potential. Subsequently, the method is applied to the dihydrofolate reductase (DHFR) catalyzed reduction of 7,8-dihydrofolate by nicotinamide adenine dinucleotide phosphate hydride (NADPH) to yield S-5,6,7,8-tetrahydrofolate and NADP(+). The key chemical step in the catalytic cycle of DHFR involves a stereospecific hydride transfer. In order to estimate the amount of quantum delocalization, we compute the position and momentum distributions for the transferring hydride ion in the reactant state (RS) and transition state (TS) using a recently developed hybrid semiempirical quantum mechanics-molecular mechanics potential energy surface. Additionally, we examine the effect of compression of the donor-acceptor distance (DAD) in the TS on the momentum distribution. The present results suggest differential quantum delocalization in the RS and TS, as well as reduced tunneling upon DAD compression.

Power of one nonclean qubit

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki; Fujii, Keisuke; Nishimura, Harumichi

2017-04-01

The one-clean qubit model (or the DQC1 model) is a restricted model of quantum computing where only a single qubit of the initial state is pure and others are maximally mixed. Although the model is not universal, it can efficiently solve several problems whose classical efficient solutions are not known. Furthermore, it was recently shown that if the one-clean qubit model is classically efficiently simulated, the polynomial hierarchy collapses to the second level. A disadvantage of the one-clean qubit model is, however, that the clean qubit is too clean: for example, in realistic NMR experiments, polarizations are not high enough to have the perfectly pure qubit. In this paper, we consider a more realistic one-clean qubit model, where the clean qubit is not clean, but depolarized. We first show that, for any polarization, a multiplicative-error calculation of the output probability distribution of the model is possible in a classical polynomial time if we take an appropriately large multiplicative error. The result is in strong contrast with that of the ideal one-clean qubit model where the classical efficient multiplicative-error calculation (or even the sampling) with the same amount of error causes the collapse of the polynomial hierarchy. We next show that, for any polarization lower-bounded by an inverse polynomial, a classical efficient sampling (in terms of a sufficiently small multiplicative error or an exponentially small additive error) of the output probability distribution of the model is impossible unless BQP (bounded error quantum polynomial time) is contained in the second level of the polynomial hierarchy, which suggests the hardness of the classical efficient simulation of the one nonclean qubit model.

Nonclassicality of Temporal Correlations.

PubMed

Brierley, Stephen; Kosowski, Adrian; Markiewicz, Marcin; Paterek, Tomasz; Przysiężna, Anna

2015-09-18

The results of spacelike separated measurements are independent of distant measurement settings, a property one might call two-way no-signaling. In contrast, timelike separated measurements are only one-way no-signaling since the past is independent of the future but not vice versa. For this reason some temporal correlations that are formally identical to nonclassical spatial correlations can still be modeled classically. We propose a new formulation of Bell's theorem for temporal correlations; namely, we define nonclassical temporal correlations as the ones which cannot be simulated by propagating in time the classical information content of a quantum system given by the Holevo bound. We first show that temporal correlations between results of any projective quantum measurements on a qubit can be simulated classically. Then we present a sequence of general measurements on a single m-level quantum system that cannot be explained by propagating in time an m-level classical system and using classical computers with unlimited memory.

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marsalek, Ondrej; Markland, Thomas E., E-mail: tmarkland@stanford.edu

Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to accurately describe systems containing light nuclei. However, path integral simulations have traditionally required a computational cost around two orders of magnitude greater than treating the nuclei classically, making them prohibitively costly for most applications. Here we show that the cost of path integral simulations can be dramatically reduced by extending our ring polymer contraction approach to ab initio molecular dynamics simulations. By using density functional tight binding asmore » a reference system, we show that our ring polymer contraction scheme gives rapid and systematic convergence to the full path integral density functional theory result. We demonstrate the efficiency of this approach in ab initio simulations of liquid water and the reactive protonated and deprotonated water dimer systems. We find that the vast majority of the nuclear quantum effects are accurately captured using contraction to just the ring polymer centroid, which requires the same number of density functional theory calculations as a classical simulation. Combined with a multiple time step scheme using the same reference system, which allows the time step to be increased, this approach is as fast as a typical classical ab initio molecular dynamics simulation and 35× faster than a full path integral calculation, while still exactly including the quantum sampling of nuclei. This development thus offers a route to routinely include nuclear quantum effects in ab initio molecular dynamics simulations at negligible computational cost.« less

Experimental simulation of monogamy relation between contextuality and nonlocality in classical light.

PubMed

Li, Tao; Zhang, Xiong; Zeng, Qiang; Wang, Bo; Zhang, Xiangdong

2018-04-30

The Clauser-Horne-Shimony-Holt (CHSH) inequality and the Klyachko-Can-Binicioglu-Shumovski (KCBS) inequality present a tradeoff on the no-disturbance (ND) principle. Recently, the fundamental monogamy relation between contextuality and nonlocality in quantum theory has been demonstrated experimentally. Here we show that such a relation and tradeoff can also be simulated in classical optical systems. Using polarization, path and orbital angular momentum of the classical optical beam, in classical optical experiment we have observed the stringent monogamy relation between the two inequalities by implementing the projection measurement. Our results show the application prospect of the concepts developed recently in quantum information science to classical optical system and optical information processing.

Experimentally modeling stochastic processes with less memory by the use of a quantum processor

PubMed Central

Palsson, Matthew S.; Gu, Mile; Ho, Joseph; Wiseman, Howard M.; Pryde, Geoff J.

2017-01-01

Computer simulation of observable phenomena is an indispensable tool for engineering new technology, understanding the natural world, and studying human society. However, the most interesting systems are often so complex that simulating their future behavior demands storing immense amounts of information regarding how they have behaved in the past. For increasingly complex systems, simulation becomes increasingly difficult and is ultimately constrained by resources such as computer memory. Recent theoretical work shows that quantum theory can reduce this memory requirement beyond ultimate classical limits, as measured by a process’ statistical complexity, C. We experimentally demonstrate this quantum advantage in simulating stochastic processes. Our quantum implementation observes a memory requirement of Cq = 0.05 ± 0.01, far below the ultimate classical limit of C = 1. Scaling up this technique would substantially reduce the memory required in simulations of more complex systems. PMID:28168218

How measurement reversal could erroneously suggest the capability to discriminate the preparation basis of a quantum ensemble

NASA Astrophysics Data System (ADS)

Goyal, Sandeep K.; Singh, Rajeev; Ghosh, Sibasish

2016-01-01

Mixed states of a quantum system, represented by density operators, can be decomposed as a statistical mixture of pure states in a number of ways where each decomposition can be viewed as a different preparation recipe. However the fact that the density matrix contains full information about the ensemble makes it impossible to estimate the preparation basis for the quantum system. Here we present a measurement scheme to (seemingly) improve the performance of unsharp measurements. We argue that in some situations this scheme is capable of providing statistics from a single copy of the quantum system, thus making it possible to perform state tomography from a single copy. One of the by-products of the scheme is a way to distinguish between different preparation methods used to prepare the state of the quantum system. However, our numerical simulations disagree with our intuitive predictions. We show that a counterintuitive property of a biased classical random walk is responsible for the proposed mechanism not working.

Solving Quantum Ground-State Problems with Nuclear Magnetic Resonance

PubMed Central

Li, Zhaokai; Yung, Man-Hong; Chen, Hongwei; Lu, Dawei; Whitfield, James D.; Peng, Xinhua; Aspuru-Guzik, Alán; Du, Jiangfeng

2011-01-01

Quantum ground-state problems are computationally hard problems for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10−5 decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wave functions than classical computers PMID:22355607

Elucidating reaction mechanisms on quantum computers.

PubMed

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M; Wecker, Dave; Troyer, Matthias

2017-07-18

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Elucidating reaction mechanisms on quantum computers

PubMed Central

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-01-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources. PMID:28674011

Elucidating reaction mechanisms on quantum computers

NASA Astrophysics Data System (ADS)

Reiher, Markus; Wiebe, Nathan; Svore, Krysta M.; Wecker, Dave; Troyer, Matthias

2017-07-01

With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical computer simulations used to probe these reaction mechanisms, to significantly increase their accuracy and enable hitherto intractable simulations. Our resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. Our results demonstrate that quantum computers will be able to tackle important problems in chemistry without requiring exorbitant resources.

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.

PubMed

Hele, Timothy J H; Ananth, Nandini

2016-12-22

We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used to represent both continuous nuclear degrees of freedom and discrete electronic states. The resulting Liouvillian is a Moyal series that, when suitably approximated, can allow for the use of classical dynamics to efficiently model large systems. We demonstrate that different truncations of the exact Liouvillian lead to existing approximate semiclassical and mixed quantum-classical methods and we derive an associated error term for each method. Furthermore, by combining the imaginary-time path-integral representation of the Boltzmann operator with the exact Liouvillian, we obtain an analytic expression for thermal quantum real-time correlation functions. These results provide a rigorous theoretical foundation for the development of accurate and efficient classical-like dynamics to compute observables such as electron transfer reaction rates in complex quantized systems.

Femtosecond dynamics and laser control of charge transport in trans-polyacetylene.

PubMed

Franco, Ignacio; Shapiro, Moshe; Brumer, Paul

2008-06-28

The induction of dc electronic transport in rigid and flexible trans-polyacetylene oligomers according to the omega versus 2omega coherent control scenario is investigated using a quantum-classical mean field approximation. The approach involves running a large ensemble of mixed quantum-classical trajectories under the influence of omega+2omega laser fields and choosing the initial conditions by sampling the ground-state Wigner distribution function for the nuclei. The vibronic couplings are shown to change the mean single-particle spectrum, introduce ultrafast decoherence, and enhance intramolecular vibrational and electronic relaxation. Nevertheless, even in the presence of significant couplings, limited coherent control of the electronic dynamics is still viable, the most promising route involving the use of femtosecond pulses with a duration that is comparable to the electronic dephasing time. The simulations offer a realistic description of the behavior of a simple coherent control scenario in a complex system and provide a detailed account of the femtosecond photoinduced vibronic dynamics of a conjugated polymer.

Computational studies of thermal and quantum phase transitions approached through non-equilibrium quenching

NASA Astrophysics Data System (ADS)

Liu, Cheng-Wei

Phase transitions and their associated critical phenomena are of fundamental importance and play a crucial role in the development of statistical physics for both classical and quantum systems. Phase transitions embody diverse aspects of physics and also have numerous applications outside physics, e.g., in chemistry, biology, and combinatorial optimization problems in computer science. Many problems can be reduced to a system consisting of a large number of interacting agents, which under some circumstances (e.g., changes of external parameters) exhibit collective behavior; this type of scenario also underlies phase transitions. The theoretical understanding of equilibrium phase transitions was put on a solid footing with the establishment of the renormalization group. In contrast, non-equilibrium phase transition are relatively less understood and currently a very active research topic. One important milestone here is the Kibble-Zurek (KZ) mechanism, which provides a useful framework for describing a system with a transition point approached through a non-equilibrium quench process. I developed two efficient Monte Carlo techniques for studying phase transitions, one is for classical phase transition and the other is for quantum phase transitions, both are under the framework of KZ scaling. For classical phase transition, I develop a non-equilibrium quench (NEQ) simulation that can completely avoid the critical slowing down problem. For quantum phase transitions, I develop a new algorithm, named quasi-adiabatic quantum Monte Carlo (QAQMC) algorithm for studying quantum quenches. I demonstrate the utility of QAQMC quantum Ising model and obtain high-precision results at the transition point, in particular showing generalized dynamic scaling in the quantum system. To further extend the methods, I study more complex systems such as spin-glasses and random graphs. The techniques allow us to investigate the problems efficiently. From the classical perspective, using the NEQ approach I verify the universality class of the 3D Ising spin-glasses. I also investigate the random 3-regular graphs in terms of both classical and quantum phase transitions. I demonstrate that under this simulation scheme, one can extract information associated with the classical and quantum spin-glass transitions without any knowledge prior to the simulation.

Quantum and classical ripples in graphene

NASA Astrophysics Data System (ADS)

Hašík, Juraj; Tosatti, Erio; MartoÅák, Roman

2018-04-01

Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical graphene at large scales yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T -dependent and one quantum about 2° wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials, such as MoS2, bilayer graphene, boron nitride, etc.

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaskey, Alexander J.

There is a lack of state-of-the-art HPC simulation tools for simulating general quantum computing. Furthermore, there are no real software tools that integrate current quantum computers into existing classical HPC workflows. This product, the Quantum Virtual Machine (QVM), solves this problem by providing an extensible framework for pluggable virtual, or physical, quantum processing units (QPUs). It enables the execution of low level quantum assembly codes and returns the results of such executions.

Quantum versus classical dynamics in the optical centrifuge

NASA Astrophysics Data System (ADS)

Armon, Tsafrir; Friedland, Lazar

2017-09-01

The interplay between classical and quantum-mechanical evolution in the optical centrifuge (OC) is discussed. The analysis is based on the quantum-mechanical formalism starting from either the ground state or a thermal ensemble. Two resonant mechanisms are identified, i.e., the classical autoresonance and the quantum-mechanical ladder climbing, yielding different dynamics and rotational excitation efficiencies. The rotating-wave approximation is used to analyze the two resonant regimes in the associated dimensionless two-parameter space and calculate the OC excitation efficiency. The results show good agreement between numerical simulations and theory and are relevant to existing experimental setups.

Quantum-Classical Correspondence Principle for Work Distributions

NASA Astrophysics Data System (ADS)

Jarzynski, Christopher; Quan, H. T.; Rahav, Saar

2015-07-01

For closed quantum systems driven away from equilibrium, work is often defined in terms of projective measurements of initial and final energies. This definition leads to statistical distributions of work that satisfy nonequilibrium work and fluctuation relations. While this two-point measurement definition of quantum work can be justified heuristically by appeal to the first law of thermodynamics, its relationship to the classical definition of work has not been carefully examined. In this paper, we employ semiclassical methods, combined with numerical simulations of a driven quartic oscillator, to study the correspondence between classical and quantal definitions of work in systems with 1 degree of freedom. We find that a semiclassical work distribution, built from classical trajectories that connect the initial and final energies, provides an excellent approximation to the quantum work distribution when the trajectories are assigned suitable phases and are allowed to interfere. Neglecting the interferences between trajectories reduces the distribution to that of the corresponding classical process. Hence, in the semiclassical limit, the quantum work distribution converges to the classical distribution, decorated by a quantum interference pattern. We also derive the form of the quantum work distribution at the boundary between classically allowed and forbidden regions, where this distribution tunnels into the forbidden region. Our results clarify how the correspondence principle applies in the context of quantum and classical work distributions and contribute to the understanding of work and nonequilibrium work relations in the quantum regime.

Open quantum dots—probing the quantum to classical transition

NASA Astrophysics Data System (ADS)

Ferry, D. K.; Burke, A. M.; Akis, R.; Brunner, R.; Day, T. E.; Meisels, R.; Kuchar, F.; Bird, J. P.; Bennett, B. R.

2011-04-01

Quantum dots provide a natural system in which to study both quantum and classical features of transport. As a closed testbed, they provide a natural system with a very rich set of eigenstates. When coupled to the environment through a pair of quantum point contacts, each of which passes several modes, the original quantum environment evolves into a set of decoherent and coherent states, which classically would compose a mixed phase space. The manner of this breakup is governed strongly by Zurek's decoherence theory, and the remaining coherent states possess all the properties of his pointer states. These states are naturally studied via traditional magnetotransport at low temperatures. More recently, we have used scanning gate (conductance) microscopy to probe the nature of the coherent states, and have shown that families of states exist through the spectrum in a manner consistent with quantum Darwinism. In this review, we discuss the nature of the various states, how they are formed, and the signatures that appear in magnetotransport and general conductance studies.

Atomic quantum simulation of dynamical gauge fields coupled to fermionic matter: from string breaking to evolution after a quench.

PubMed

Banerjee, D; Dalmonte, M; Müller, M; Rico, E; Stebler, P; Wiese, U-J; Zoller, P

2012-10-26

Using a Fermi-Bose mixture of ultracold atoms in an optical lattice, we construct a quantum simulator for a U(1) gauge theory coupled to fermionic matter. The construction is based on quantum links which realize continuous gauge symmetry with discrete quantum variables. At low energies, quantum link models with staggered fermions emerge from a Hubbard-type model which can be quantum simulated. This allows us to investigate string breaking as well as the real-time evolution after a quench in gauge theories, which are inaccessible to classical simulation methods.

A Hierarchical Modulation Coherent Communication Scheme for Simultaneous Four-State Continuous-Variable Quantum Key Distribution and Classical Communication

NASA Astrophysics Data System (ADS)

Yang, Can; Ma, Cheng; Hu, Linxi; He, Guangqiang

2018-06-01

We present a hierarchical modulation coherent communication protocol, which simultaneously achieves classical optical communication and continuous-variable quantum key distribution. Our hierarchical modulation scheme consists of a quadrature phase-shifting keying modulation for classical communication and a four-state discrete modulation for continuous-variable quantum key distribution. The simulation results based on practical parameters show that it is feasible to transmit both quantum information and classical information on a single carrier. We obtained a secure key rate of 10^{-3} bits/pulse to 10^{-1} bits/pulse within 40 kilometers, and in the meantime the maximum bit error rate for classical information is about 10^{-7}. Because continuous-variable quantum key distribution protocol is compatible with standard telecommunication technology, we think our hierarchical modulation scheme can be used to upgrade the digital communication systems to extend system function in the future.

On the Monte Carlo simulation of electron transport in the sub-1 keV energy range.

PubMed

Thomson, Rowan M; Kawrakow, Iwan

2011-08-01

The validity of "classic" Monte Carlo (MC) simulations of electron and positron transport at sub-1 keV energies is investigated in the context of quantum theory. Quantum theory dictates that uncertainties on the position and energy-momentum four-vectors of radiation quanta obey Heisenberg's uncertainty relation; however, these uncertainties are neglected in "classical" MC simulations of radiation transport in which position and momentum are known precisely. Using the quantum uncertainty relation and electron mean free path, the magnitudes of uncertainties on electron position and momentum are calculated for different kinetic energies; a validity bound on the classical simulation of electron transport is derived. In order to satisfy the Heisenberg uncertainty principle, uncertainties of 5% must be assigned to position and momentum for 1 keV electrons in water; at 100 eV, these uncertainties are 17 to 20% and are even larger at lower energies. In gaseous media such as air, these uncertainties are much smaller (less than 1% for electrons with energy 20 eV or greater). The classical Monte Carlo transport treatment is questionable for sub-1 keV electrons in condensed water as uncertainties on position and momentum must be large (relative to electron momentum and mean free path) to satisfy the quantum uncertainty principle. Simulations which do not account for these uncertainties are not faithful representations of the physical processes, calling into question the results of MC track structure codes simulating sub-1 keV electron transport. Further, the large difference in the scale at which quantum effects are important in gaseous and condensed media suggests that track structure measurements in gases are not necessarily representative of track structure in condensed materials on a micrometer or a nanometer scale.

Watching the Solvation of Atoms in Liquids One Solvent Molecule at a Time

NASA Astrophysics Data System (ADS)

Bragg, Arthur E.; Glover, William J.; Schwartz, Benjamin J.

2010-06-01

We use mixed quantum-classical molecular dynamics simulations and ultrafast transient hole-burning spectroscopy to build a molecular-level picture of the motions of solvent molecules around Na atoms in liquid tetrahydrofuran. We find that even at room temperature, the solvation of Na atoms occurs in discrete steps, with the number of solvent molecules nearest the atom changing one at a time. This explains why the rate of solvent relaxation differs for different initial nonequilibrium states, and reveals how the solvent helps determine the identity of atomic species in liquids.

Rotational quenching of H2O by He: mixed quantum/classical theory and comparison with quantum results.

PubMed

Ivanov, Mikhail; Dubernet, Marie-Lise; Babikov, Dmitri

2014-04-07

The mixed quantum/classical theory (MQCT) formulated in the space-fixed reference frame is used to compute quenching cross sections of several rotationally excited states of water molecule by impact of He atom in a broad range of collision energies, and is tested against the full-quantum calculations on the same potential energy surface. In current implementation of MQCT method, there are two major sources of errors: one affects results at energies below 10 cm(-1), while the other shows up at energies above 500 cm(-1). Namely, when the collision energy E is below the state-to-state transition energy ΔE the MQCT method becomes less accurate due to its intrinsic classical approximation, although employment of the average-velocity principle (scaling of collision energy in order to satisfy microscopic reversibility) helps dramatically. At higher energies, MQCT is expected to be accurate but in current implementation, in order to make calculations computationally affordable, we had to cut off the basis set size. This can be avoided by using a more efficient body-fixed formulation of MQCT. Overall, the errors of MQCT method are within 20% of the full-quantum results almost everywhere through four-orders-of-magnitude range of collision energies, except near resonances, where the errors are somewhat larger.

Minimized state complexity of quantum-encoded cryptic processes

NASA Astrophysics Data System (ADS)

Riechers, Paul M.; Mahoney, John R.; Aghamohammadi, Cina; Crutchfield, James P.

2016-05-01

The predictive information required for proper trajectory sampling of a stochastic process can be more efficiently transmitted via a quantum channel than a classical one. This recent discovery allows quantum information processing to drastically reduce the memory necessary to simulate complex classical stochastic processes. It also points to a new perspective on the intrinsic complexity that nature must employ in generating the processes we observe. The quantum advantage increases with codeword length: the length of process sequences used in constructing the quantum communication scheme. In analogy with the classical complexity measure, statistical complexity, we use this reduced communication cost as an entropic measure of state complexity in the quantum representation. Previously difficult to compute, the quantum advantage is expressed here in closed form using spectral decomposition. This allows for efficient numerical computation of the quantum-reduced state complexity at all encoding lengths, including infinite. Additionally, it makes clear how finite-codeword reduction in state complexity is controlled by the classical process's cryptic order, and it allows asymptotic analysis of infinite-cryptic-order processes.

Density-functional theory simulation of large quantum dots

NASA Astrophysics Data System (ADS)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

Mixed QM/MM molecular electrostatic potentials.

PubMed

Hernández, B; Luque, F J; Orozco, M

2000-05-01

A new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.

An insight into non-emissive excited states in conjugated polymers

NASA Astrophysics Data System (ADS)

Hu, Zhongjian; Willard, Adam P.; Ono, Robert J.; Bielawski, Christopher W.; Rossky, Peter J.; vanden Bout, David A.

2015-09-01

Conjugated polymers in the solid state usually exhibit low fluorescence quantum yields, which limit their applications in many areas such as light-emitting diodes. Despite considerable research efforts, the underlying mechanism still remains controversial and elusive. Here, the nature and properties of excited states in the archetypal polythiophene are investigated via aggregates suspended in solvents with different dielectric constants (ε). In relatively polar solvents (ε>~ 3), the aggregates exhibit a low fluorescence quantum yield (QY) of 2-5%, similar to bulk films, however, in relatively nonpolar solvents (ε<~ 3) they demonstrate much higher fluorescence QY up to 20-30%. A series of mixed quantum-classical atomistic simulations illustrate that dielectric induced stabilization of nonradiative charge-transfer (CT) type states can lead to similar drastic reduction in fluorescence QY as seen experimentally. Fluorescence lifetime measurement reveals that the CT-type states exist as a competitive channel of the formation of emissive exciton-type states.

Optical simulation of quantum algorithms using programmable liquid-crystal displays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Puentes, Graciana; La Mela, Cecilia; Ledesma, Silvia

2004-04-01

We present a scheme to perform an all optical simulation of quantum algorithms and maps. The main components are lenses to efficiently implement the Fourier transform and programmable liquid-crystal displays to introduce space dependent phase changes on a classical optical beam. We show how to simulate Deutsch-Jozsa and Grover's quantum algorithms using essentially the same optical array programmed in two different ways.

Synthetic electromagnetic knot in a three-dimensional skyrmion

PubMed Central

Lee, Wonjae; Gheorghe, Andrei H.; Tiurev, Konstantin; Ollikainen, Tuomas; Möttönen, Mikko; Hall, David S.

2018-01-01

Classical electromagnetism and quantum mechanics are both central to the modern understanding of the physical world and its ongoing technological development. Quantum simulations of electromagnetic forces have the potential to provide information about materials and systems that do not have conveniently solvable theoretical descriptions, such as those related to quantum Hall physics, or that have not been physically observed, such as magnetic monopoles. However, quantum simulations that simultaneously implement all of the principal features of classical electromagnetism have thus far proved elusive. We experimentally realize a simulation in which a charged quantum particle interacts with the knotted electromagnetic fields peculiar to a topological model of ball lightning. These phenomena are induced by precise spatiotemporal control of the spin field of an atomic Bose-Einstein condensate, simultaneously creating a Shankar skyrmion—a topological excitation that was theoretically predicted four decades ago but never before observed experimentally. Our results reveal the versatile capabilities of synthetic electromagnetism and provide the first experimental images of topological three-dimensional skyrmions in a quantum system. PMID:29511735

SU-E-T-489: Quantum versus Classical Trajectory Monte Carlo Simulations of Low Energy Electron Transport.

PubMed

Thomson, R; Kawrakow, I

2012-06-01

Widely-used classical trajectory Monte Carlo simulations of low energy electron transport neglect the quantum nature of electrons; however, at sub-1 keV energies quantum effects have the potential to become significant. This work compares quantum and classical simulations within a simplified model of electron transport in water. Electron transport is modeled in water droplets using quantum mechanical (QM) and classical trajectory Monte Carlo (MC) methods. Water droplets are modeled as collections of point scatterers representing water molecules from which electrons may be isotropically scattered. The role of inelastic scattering is investigated by introducing absorption. QM calculations involve numerically solving a system of coupled equations for the electron wavefield incident on each scatterer. A minimum distance between scatterers is introduced to approximate structured water. The average QM water droplet incoherent cross section is compared with the MC cross section; a relative error (RE) on the MC results is computed. RE varies with electron energy, average and minimum distances between scatterers, and scattering amplitude. The mean free path is generally the relevant length scale for estimating RE. The introduction of a minimum distance between scatterers increases RE substantially (factors of 5 to 10), suggesting that the structure of water must be modeled for accurate simulations. Inelastic scattering does not improve agreement between QM and MC simulations: for the same magnitude of elastic scattering, the introduction of inelastic scattering increases RE. Droplet cross sections are sensitive to droplet size and shape; considerable variations in RE are observed with changing droplet size and shape. At sub-1 keV energies, quantum effects may become non-negligible for electron transport in condensed media. Electron transport is strongly affected by the structure of the medium. Inelastic scatter does not improve agreement between QM and MC simulations of low energy electron transport in condensed media. © 2012 American Association of Physicists in Medicine.

Random Walk Quantum Clustering Algorithm Based on Space

NASA Astrophysics Data System (ADS)

Xiao, Shufen; Dong, Yumin; Ma, Hongyang

2018-01-01

In the random quantum walk, which is a quantum simulation of the classical walk, data points interacted when selecting the appropriate walk strategy by taking advantage of quantum-entanglement features; thus, the results obtained when the quantum walk is used are different from those when the classical walk is adopted. A new quantum walk clustering algorithm based on space is proposed by applying the quantum walk to clustering analysis. In this algorithm, data points are viewed as walking participants, and similar data points are clustered using the walk function in the pay-off matrix according to a certain rule. The walk process is simplified by implementing a space-combining rule. The proposed algorithm is validated by a simulation test and is proved superior to existing clustering algorithms, namely, Kmeans, PCA + Kmeans, and LDA-Km. The effects of some of the parameters in the proposed algorithm on its performance are also analyzed and discussed. Specific suggestions are provided.

Simulations of Probabilities for Quantum Computing

NASA Technical Reports Server (NTRS)

Zak, M.

1996-01-01

It has been demonstrated that classical probabilities, and in particular, probabilistic Turing machine, can be simulated by combining chaos and non-LIpschitz dynamics, without utilization of any man-made devices (such as random number generators). Self-organizing properties of systems coupling simulated and calculated probabilities and their link to quantum computations are discussed.

Quantum-mechanical machinery for rational decision-making in classical guessing game

NASA Astrophysics Data System (ADS)

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S.; Lee, Jinhyoung

2016-02-01

In quantum game theory, one of the most intriguing and important questions is, “Is it possible to get quantum advantages without any modification of the classical game?” The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call ‘reasoning’) to generate the best strategy, which may occur internally, e.g., in the player’s brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences.

Quantum-mechanical machinery for rational decision-making in classical guessing game

PubMed Central

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S.; Lee, Jinhyoung

2016-01-01

In quantum game theory, one of the most intriguing and important questions is, “Is it possible to get quantum advantages without any modification of the classical game?” The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call ‘reasoning’) to generate the best strategy, which may occur internally, e.g., in the player’s brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences. PMID:26875685

Quantum-mechanical machinery for rational decision-making in classical guessing game.

PubMed

Bang, Jeongho; Ryu, Junghee; Pawłowski, Marcin; Ham, Byoung S; Lee, Jinhyoung

2016-02-15

In quantum game theory, one of the most intriguing and important questions is, "Is it possible to get quantum advantages without any modification of the classical game?" The answer to this question so far has largely been negative. So far, it has usually been thought that a change of the classical game setting appears to be unavoidable for getting the quantum advantages. However, we give an affirmative answer here, focusing on the decision-making process (we call 'reasoning') to generate the best strategy, which may occur internally, e.g., in the player's brain. To show this, we consider a classical guessing game. We then define a one-player reasoning problem in the context of the decision-making theory, where the machinery processes are designed to simulate classical and quantum reasoning. In such settings, we present a scenario where a rational player is able to make better use of his/her weak preferences due to quantum reasoning, without any altering or resetting of the classically defined game. We also argue in further analysis that the quantum reasoning may make the player fail, and even make the situation worse, due to any inappropriate preferences.

Quantum exhaustive key search with simplified-DES as a case study.

PubMed

Almazrooie, Mishal; Samsudin, Azman; Abdullah, Rosni; Mutter, Kussay N

2016-01-01

To evaluate the security of a symmetric cryptosystem against any quantum attack, the symmetric algorithm must be first implemented on a quantum platform. In this study, a quantum implementation of a classical block cipher is presented. A quantum circuit for a classical block cipher of a polynomial size of quantum gates is proposed. The entire work has been tested on a quantum mechanics simulator called libquantum. First, the functionality of the proposed quantum cipher is verified and the experimental results are compared with those of the original classical version. Then, quantum attacks are conducted by using Grover's algorithm to recover the secret key. The proposed quantum cipher is used as a black box for the quantum search. The quantum oracle is then queried over the produced ciphertext to mark the quantum state, which consists of plaintext and key qubits. The experimental results show that for a key of n-bit size and key space of N such that [Formula: see text], the key can be recovered in [Formula: see text] computational steps.

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

PubMed

Paul, Amit K; Hase, William L

2016-01-28

A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

Quantum Darwinism and non-Markovian dissipative dynamics from quantum phases of the spin-1/2 X X model

NASA Astrophysics Data System (ADS)

Giorgi, Gian Luca; Galve, Fernando; Zambrini, Roberta

2015-08-01

Quantum Darwinism explains the emergence of a classical description of objects in terms of the creation of many redundant registers in an environment containing their classical information. This amplification phenomenon, where only classical information reaches the macroscopic observer and through which different observers can agree on the objective existence of such object, has been revived lately for several types of situations, successfully explaining classicality. We explore quantum Darwinism in the setting of an environment made of two level systems which are initially prepared in the ground state of the XX model, which exhibits different phases; we find that the different phases have different abilities to redundantly acquire classical information about the system, the "ferromagnetic phase" being the only one able to complete quantum Darwinism. At the same time we relate this ability to how non-Markovian the system dynamics is, based on the interpretation that non-Markovian dynamics is associated with backflow of information from environment to system, thus spoiling the information transfer needed for Darwinism. Finally, we explore mixing of bath registers by allowing a small interaction among them, finding that this spoils the stored information as previously found in the literature.

Quantum speedup of Monte Carlo methods.

PubMed

Montanaro, Ashley

2015-09-08

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently.

Quantum speedup of Monte Carlo methods

PubMed Central

Montanaro, Ashley

2015-01-01

Monte Carlo methods use random sampling to estimate numerical quantities which are hard to compute deterministically. One important example is the use in statistical physics of rapidly mixing Markov chains to approximately compute partition functions. In this work, we describe a quantum algorithm which can accelerate Monte Carlo methods in a very general setting. The algorithm estimates the expected output value of an arbitrary randomized or quantum subroutine with bounded variance, achieving a near-quadratic speedup over the best possible classical algorithm. Combining the algorithm with the use of quantum walks gives a quantum speedup of the fastest known classical algorithms with rigorous performance bounds for computing partition functions, which use multiple-stage Markov chain Monte Carlo techniques. The quantum algorithm can also be used to estimate the total variation distance between probability distributions efficiently. PMID:26528079

Implementation of quantum game theory simulations using Python

NASA Astrophysics Data System (ADS)

Madrid S., A.

2013-05-01

This paper provides some examples about quantum games simulated in Python's programming language. The quantum games have been developed with the Sympy Python library, which permits solving quantum problems in a symbolic form. The application of these methods of quantum mechanics to game theory gives us more possibility to achieve results not possible before. To illustrate the results of these methods, in particular, there have been simulated the quantum battle of the sexes, the prisoner's dilemma and card games. These solutions are able to exceed the classic bottle neck and obtain optimal quantum strategies. In this form, python demonstrated that is possible to do more advanced and complicated quantum games algorithms.

Instantons in Quantum Annealing: Thermally Assisted Tunneling Vs Quantum Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Boixo, Sergio; Isakov, Sergei V.; Neven, Hartmut; Mazzola, Guglielmo; Troyer, Matthias

2015-01-01

Recent numerical result (arXiv:1512.02206) from Google suggested that the D-Wave quantum annealer may have an asymptotic speed-up than simulated annealing, however, the asymptotic advantage disappears when it is compared to quantum Monte Carlo (a classical algorithm despite its name). We show analytically that the asymptotic scaling of quantum tunneling is exactly the same as the escape rate in quantum Monte Carlo for a class of problems. Thus, the Google result might be explained in our framework. We also found that the transition state in quantum Monte Carlo corresponds to the instanton solution in quantum tunneling problems, which is observed in numerical simulations.

Tensor network states in time-bin quantum optics

NASA Astrophysics Data System (ADS)

Lubasch, Michael; Valido, Antonio A.; Renema, Jelmer J.; Kolthammer, W. Steven; Jaksch, Dieter; Kim, M. S.; Walmsley, Ian; García-Patrón, Raúl

2018-06-01

The current shift in the quantum optics community towards experiments with many modes and photons necessitates new classical simulation techniques that efficiently encode many-body quantum correlations and go beyond the usual phase-space formulation. To address this pressing demand we formulate linear quantum optics in the language of tensor network states. We extensively analyze the quantum and classical correlations of time-bin interference in a single fiber loop. We then generalize our results to more complex time-bin quantum setups and identify different classes of architectures for high-complexity and low-overhead boson sampling experiments.

Efficiency of quantum vs. classical annealing in nonconvex learning problems

PubMed Central

Zecchina, Riccardo

2018-01-01

Quantum annealers aim at solving nonconvex optimization problems by exploiting cooperative tunneling effects to escape local minima. The underlying idea consists of designing a classical energy function whose ground states are the sought optimal solutions of the original optimization problem and add a controllable quantum transverse field to generate tunneling processes. A key challenge is to identify classes of nonconvex optimization problems for which quantum annealing remains efficient while thermal annealing fails. We show that this happens for a wide class of problems which are central to machine learning. Their energy landscapes are dominated by local minima that cause exponential slowdown of classical thermal annealers while simulated quantum annealing converges efficiently to rare dense regions of optimal solutions. PMID:29382764

Emulation of complex open quantum systems using superconducting qubits

NASA Astrophysics Data System (ADS)

Mostame, Sarah; Huh, Joonsuk; Kreisbeck, Christoph; Kerman, Andrew J.; Fujita, Takatoshi; Eisfeld, Alexander; Aspuru-Guzik, Alán

2017-02-01

With quantum computers being out of reach for now, quantum simulators are alternative devices for efficient and accurate simulation of problems that are challenging to tackle using conventional computers. Quantum simulators are classified into analog and digital, with the possibility of constructing "hybrid" simulators by combining both techniques. Here we focus on analog quantum simulators of open quantum systems and address the limit that they can beat classical computers. In particular, as an example, we discuss simulation of the chlorosome light-harvesting antenna from green sulfur bacteria with over 250 phonon modes coupled to each electronic state. Furthermore, we propose physical setups that can be used to reproduce the quantum dynamics of a standard and multiple-mode Holstein model. The proposed scheme is based on currently available technology of superconducting circuits consist of flux qubits and quantum oscillators.

Continuous variable quantum optical simulation for time evolution of quantum harmonic oscillators

PubMed Central

Deng, Xiaowei; Hao, Shuhong; Guo, Hong; Xie, Changde; Su, Xiaolong

2016-01-01

Quantum simulation enables one to mimic the evolution of other quantum systems using a controllable quantum system. Quantum harmonic oscillator (QHO) is one of the most important model systems in quantum physics. To observe the transient dynamics of a QHO with high oscillation frequency directly is difficult. We experimentally simulate the transient behaviors of QHO in an open system during time evolution with an optical mode and a logical operation system of continuous variable quantum computation. The time evolution of an atomic ensemble in the collective spontaneous emission is analytically simulated by mapping the atomic ensemble onto a QHO. The measured fidelity, which is used for quantifying the quality of the simulation, is higher than its classical limit. The presented simulation scheme provides a new tool for studying the dynamic behaviors of QHO. PMID:26961962

Quantum formalism for classical statistics

NASA Astrophysics Data System (ADS)

Wetterich, C.

2018-06-01

In static classical statistical systems the problem of information transport from a boundary to the bulk finds a simple description in terms of wave functions or density matrices. While the transfer matrix formalism is a type of Heisenberg picture for this problem, we develop here the associated Schrödinger picture that keeps track of the local probabilistic information. The transport of the probabilistic information between neighboring hypersurfaces obeys a linear evolution equation, and therefore the superposition principle for the possible solutions. Operators are associated to local observables, with rules for the computation of expectation values similar to quantum mechanics. We discuss how non-commutativity naturally arises in this setting. Also other features characteristic of quantum mechanics, such as complex structure, change of basis or symmetry transformations, can be found in classical statistics once formulated in terms of wave functions or density matrices. We construct for every quantum system an equivalent classical statistical system, such that time in quantum mechanics corresponds to the location of hypersurfaces in the classical probabilistic ensemble. For suitable choices of local observables in the classical statistical system one can, in principle, compute all expectation values and correlations of observables in the quantum system from the local probabilistic information of the associated classical statistical system. Realizing a static memory material as a quantum simulator for a given quantum system is not a matter of principle, but rather of practical simplicity.

More nonlocality with less purity.

PubMed

Bandyopadhyay, Somshubhro

2011-05-27

Quantum information is nonlocal in the sense that local measurements on a composite quantum system, prepared in one of many mutually orthogonal states, may not reveal in which state the system was prepared. It is shown that in the many copy limit this kind of nonlocality is fundamentally different for pure and mixed quantum states. In particular, orthogonal mixed states may not be distinguishable by local operations and classical communication, no matter how many copies are supplied, whereas any set of N orthogonal pure states can be perfectly discriminated with m copies, where m

Quantum autoencoders for efficient compression of quantum data

NASA Astrophysics Data System (ADS)

Romero, Jonathan; Olson, Jonathan P.; Aspuru-Guzik, Alan

2017-12-01

Classical autoencoders are neural networks that can learn efficient low-dimensional representations of data in higher-dimensional space. The task of an autoencoder is, given an input x, to map x to a lower dimensional point y such that x can likely be recovered from y. The structure of the underlying autoencoder network can be chosen to represent the data on a smaller dimension, effectively compressing the input. Inspired by this idea, we introduce the model of a quantum autoencoder to perform similar tasks on quantum data. The quantum autoencoder is trained to compress a particular data set of quantum states, where a classical compression algorithm cannot be employed. The parameters of the quantum autoencoder are trained using classical optimization algorithms. We show an example of a simple programmable circuit that can be trained as an efficient autoencoder. We apply our model in the context of quantum simulation to compress ground states of the Hubbard model and molecular Hamiltonians.

Analysis of quantum error-correcting codes: Symplectic lattice codes and toric codes

NASA Astrophysics Data System (ADS)

Harrington, James William

Quantum information theory is concerned with identifying how quantum mechanical resources (such as entangled quantum states) can be utilized for a number of information processing tasks, including data storage, computation, communication, and cryptography. Efficient quantum algorithms and protocols have been developed for performing some tasks (e.g. , factoring large numbers, securely communicating over a public channel, and simulating quantum mechanical systems) that appear to be very difficult with just classical resources. In addition to identifying the separation between classical and quantum computational power, much of the theoretical focus in this field over the last decade has been concerned with finding novel ways of encoding quantum information that are robust against errors, which is an important step toward building practical quantum information processing devices. In this thesis I present some results on the quantum error-correcting properties of oscillator codes (also described as symplectic lattice codes) and toric codes. Any harmonic oscillator system (such as a mode of light) can be encoded with quantum information via symplectic lattice codes that are robust against shifts in the system's continuous quantum variables. I show the existence of lattice codes whose achievable rates match the one-shot coherent information over the Gaussian quantum channel. Also, I construct a family of symplectic self-dual lattices and search for optimal encodings of quantum information distributed between several oscillators. Toric codes provide encodings of quantum information into two-dimensional spin lattices that are robust against local clusters of errors and which require only local quantum operations for error correction. Numerical simulations of this system under various error models provide a calculation of the accuracy threshold for quantum memory using toric codes, which can be related to phase transitions in certain condensed matter models. I also present a local classical processing scheme for correcting errors on toric codes, which demonstrates that quantum information can be maintained in two dimensions by purely local (quantum and classical) resources.

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cotton, Stephen J.; Miller, William H., E-mail: millerwh@berkeley.edu

A recently described symmetrical windowing methodology [S. J. Cotton and W. H. Miller, J. Phys. Chem. A 117, 7190 (2013)] for quasi-classical trajectory simulations is applied here to the Meyer-Miller [H.-D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979)] model for the electronic degrees of freedom in electronically non-adiabatic dynamics. Results generated using this classical approach are observed to be in very good agreement with accurate quantum mechanical results for a variety of test applications, including problems where coherence effects are significant such as the challenging asymmetric spin-boson system.

Classical and quantum filaments in the ground state of trapped dipolar Bose gases

NASA Astrophysics Data System (ADS)

Cinti, Fabio; Boninsegni, Massimo

2017-07-01

We study, by quantum Monte Carlo simulations, the ground state of a harmonically confined dipolar Bose gas with aligned dipole moments and with the inclusion of a repulsive two-body potential of varying range. Two different limits can clearly be identified, namely, a classical one in which the attractive part of the dipolar interaction dominates and the system forms an ordered array of parallel filaments and a quantum-mechanical one, wherein filaments are destabilized by zero-point motion, and eventually the ground state becomes a uniform cloud. The physical character of the system smoothly evolves from classical to quantum mechanical as the range of the repulsive two-body potential increases. An intermediate regime is observed in which ordered filaments are still present, albeit forming different structures from the ones predicted classically; quantum-mechanical exchanges of indistinguishable particles across different filaments allow phase coherence to be established, underlying a global superfluid response.

Quantum Darwinism in hazy environments

NASA Astrophysics Data System (ADS)

Zwolak, Michael; Quan, H. T.; Zurek, Wojciech

2010-03-01

Quantum Darwinism provides an information-theoretic framework for the emergence of the classical world from the quantum substrate. It recognizes that we - the observers - acquire our information about the ``systems of interest'' indirectly from their imprints on the environment. Objectivity, a key property of the classical world, arises via the proliferation of redundant information into the environment where many observers can then intercept it and independently determine the state of the system. After a general introduction to this framework, we demonstrate how non-ideal initial states of the environment (e.g., mixed states) affect its ability to act as a communication channel for information about the system. The environment's capacity for transmitting information is directly related to its ability to increase its entropy. Therefore, environments that remain nearly invariant under the Hamiltonian dynamics, such as very mixed states, have a diminished ability to transmit information. However, despite this, the environment almost always redundantly transmits information about the system.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

PubMed Central

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-01-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to predict binding specificity. Using simplified datasets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified datasets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems. PMID:29652405

Non-classical photon correlation in a two-dimensional photonic lattice.

PubMed

Gao, Jun; Qiao, Lu-Feng; Lin, Xiao-Feng; Jiao, Zhi-Qiang; Feng, Zhen; Zhou, Zheng; Gao, Zhen-Wei; Xu, Xiao-Yun; Chen, Yuan; Tang, Hao; Jin, Xian-Min

2016-06-13

Quantum interference and quantum correlation, as two main features of quantum optics, play an essential role in quantum information applications, such as multi-particle quantum walk and boson sampling. While many experimental demonstrations have been done in one-dimensional waveguide arrays, it remains unexplored in higher dimensions due to tight requirement of manipulating and detecting photons in large-scale. Here, we experimentally observe non-classical correlation of two identical photons in a fully coupled two-dimensional structure, i.e. photonic lattice manufactured by three-dimensional femtosecond laser writing. Photon interference consists of 36 Hong-Ou-Mandel interference and 9 bunching. The overlap between measured and simulated distribution is up to 0.890 ± 0.001. Clear photon correlation is observed in the two-dimensional photonic lattice. Combining with controllably engineered disorder, our results open new perspectives towards large-scale implementation of quantum simulation on integrated photonic chips.

Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)].

PubMed

Miller, Thomas F; Manolopoulos, David E; Madden, Paul A; Konieczny, Martin; Oberhofer, Harald

2005-02-01

We show that the two phase points considered in the recent simulations of liquid para hydrogen by Hone and Voth lie in the liquid-vapor coexistence region of a purely classical molecular dynamics simulation. By contrast, their phase point for ortho deuterium was in the one-phase liquid region for both classical and quantum simulations. These observations are used to account for their report that quantum mechanical effects enhance the diffusion in liquid para hydrogen and decrease it in ortho deuterium.(c) 2005 American Institute of Physics.

The Quantum Socket: Wiring for Superconducting Qubits - Part 1

NASA Astrophysics Data System (ADS)

McConkey, T. G.; Bejanin, J. H.; Rinehart, J. R.; Bateman, J. D.; Earnest, C. T.; McRae, C. H.; Rohanizadegan, Y.; Shiri, D.; Mariantoni, M.; Penava, B.; Breul, P.; Royak, S.; Zapatka, M.; Fowler, A. G.

Quantum systems with ten superconducting quantum bits (qubits) have been realized, making it possible to show basic quantum error correction (QEC) algorithms. However, a truly scalable architecture has not been developed yet. QEC requires a two-dimensional array of qubits, restricting any interconnection to external classical systems to the third axis. In this talk, we introduce an interconnect solution for solid-state qubits: The quantum socket. The quantum socket employs three-dimensional wires and makes it possible to connect classical electronics with quantum circuits more densely and accurately than methods based on wire bonding. The three-dimensional wires are based on spring-loaded pins engineered to insure compatibility with quantum computing applications. Extensive design work and machining was required, with focus on material quality to prevent magnetic impurities. Microwave simulations were undertaken to optimize the design, focusing on the interface between the micro-connector and an on-chip coplanar waveguide pad. Simulations revealed good performance from DC to 10 GHz and were later confirmed against experimental measurements.

Phase diagram and re-entrant fermionic entanglement in a hybrid Ising-Hubbard ladder

NASA Astrophysics Data System (ADS)

Sousa, H. S.; Pereira, M. S. S.; de Oliveira, I. N.; Strečka, J.; Lyra, M. L.

2018-05-01

The degree of fermionic entanglement is examined in an exactly solvable Ising-Hubbard ladder, which involves interacting electrons on the ladder's rungs described by Hubbard dimers at half-filling on each rung, accounting for intrarung hopping and Coulomb terms. The coupling between neighboring Hubbard dimers is assumed to have an Ising-like nature. The ground-state phase diagram consists of four distinct regions corresponding to the saturated paramagnetic, the classical antiferromagnetic, the quantum antiferromagnetic, and the mixed classical-quantum phase. We have exactly computed the fermionic concurrence, which measures the degree of quantum entanglement between the pair of electrons on the ladder rungs. The effects of the hopping amplitude, the Coulomb term, temperature, and magnetic fields on the fermionic entanglement are explored in detail. It is shown that the fermionic concurrence displays a re-entrant behavior when quantum entanglement is being generated at moderate temperatures above the classical saturated paramagnetic ground state.

Polynomial-time quantum algorithm for the simulation of chemical dynamics

PubMed Central

Kassal, Ivan; Jordan, Stephen P.; Love, Peter J.; Mohseni, Masoud; Aspuru-Guzik, Alán

2008-01-01

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born–Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits. PMID:19033207

Discrete-time Quantum Walks via Interchange Framework and Memory in Quantum Evolution

NASA Astrophysics Data System (ADS)

Dimcovic, Zlatko

One of the newer and rapidly developing approaches in quantum computing is based on "quantum walks," which are quantum processes on discrete space that evolve in either discrete or continuous time and are characterized by mixing of components at each step. The idea emerged in analogy with the classical random walks and stochastic techniques, but these unitary processes are very different even as they have intriguing similarities. This thesis is concerned with study of discrete-time quantum walks. The original motivation from classical Markov chains required for discrete-time quantum walks that one adds an auxiliary Hilbert space, unrelated to the one in which the system evolves, in order to be able to mix components in that space and then take the evolution steps accordingly (based on the state in that space). This additional, "coin," space is very often an internal degree of freedom like spin. We have introduced a general framework for construction of discrete-time quantum walks in a close analogy with the classical random walks with memory that is rather different from the standard "coin" approach. In this method there is no need to bring in a different degree of freedom, while the full state of the system is still described in the direct product of spaces (of states). The state can be thought of as an arrow pointing from the previous to the current site in the evolution, representing the one-step memory. The next step is then controlled by a single local operator assigned to each site in the space, acting quite like a scattering operator. This allows us to probe and solve some problems of interest that have not had successful approaches with "coined" walks. We construct and solve a walk on the binary tree, a structure of great interest but until our result without an explicit discrete time quantum walk, due to difficulties in managing coin spaces necessary in the standard approach. Beyond algorithmic interests, the model based on memory allows one to explore effects of history on the quantum evolution and the subtle emergence of classical features as "memory" is explicitly kept for additional steps. We construct and solve a walk with an additional correlation step, finding interesting new features. On the other hand, the fact that the evolution is driven entirely by a local operator, not involving additional spaces, enables us to choose the Fourier transform as an operator completely controlling the evolution. This in turn allows us to combine the quantum walk approach with Fourier transform based techniques, something decidedly not possible in classical computational physics. We are developing a formalism for building networks manageable by walks constructed with this framework, based on the surprising efficiency of our framework in discovering internals of a simple network that we so far solved. Finally, in line with our expectation that the field of quantum walks can take cues from the rich history of development of the classical stochastic techniques, we establish starting points for the work on non-Abelian quantum walks, with a particular quantum-walk analog of the classical "card shuffling," the walk on the permutation group. In summary, this thesis presents a new framework for construction of discrete time quantum walks, employing and exploring memoried nature of unitary evolution. It is applied to fully solving the problems of: A walk on the binary tree and exploration of the quantum-to-classical transition with increased correlation length (history). It is then used for simple network discovery, and to lay the groundwork for analysis of complex networks, based on combined power of efficient exploration of the Hilbert space (as a walk mixing components) and Fourier transformation (since we can choose this for the evolution operator). We hope to establish this as a general technique as its power would be unmatched by any approaches available in the classical computing. We also looked at the promising and challenging prospect of walks on non-Abelian structures by setting up the problem of "quantum card shuffling," a quantum walk on the permutation group. Relation to other work is thoroughly discussed throughout, along with examination of the context of our work and overviews of our current and future work.

Quantum Corrections to the 'Atomistic' MOSFET Simulations

NASA Technical Reports Server (NTRS)

Asenov, Asen; Slavcheva, G.; Kaya, S.; Balasubramaniam, R.

2000-01-01

We have introduced in a simple and efficient manner quantum mechanical corrections in our 3D 'atomistic' MOSFET simulator using the density gradient formalism. We have studied in comparison with classical simulations the effect of the quantum mechanical corrections on the simulation of random dopant induced threshold voltage fluctuations, the effect of the single charge trapping on interface states and the effect of the oxide thickness fluctuations in decanano MOSFETs with ultrathin gate oxides. The introduction of quantum corrections enhances the threshold voltage fluctuations but does not affect significantly the amplitude of the random telegraph noise associated with single carrier trapping. The importance of the quantum corrections for proper simulation of oxide thickness fluctuation effects has also been demonstrated.

Quantum synchronization of quantum van der Pol oscillators with trapped ions.

PubMed

Lee, Tony E; Sadeghpour, H R

2013-12-06

The van der Pol oscillator is the prototypical self-sustained oscillator and has been used to model nonlinear behavior in biological and other classical processes. We investigate how quantum fluctuations affect phase locking of one or many van der Pol oscillators. We find that phase locking is much more robust in the quantum model than in the equivalent classical model. Trapped-ion experiments are ideally suited to simulate van der Pol oscillators in the quantum regime via sideband heating and cooling of motional modes. We provide realistic experimental parameters for 171Yb+ achievable with current technology.

Quantifying the nonlocality of Greenberger-Horne-Zeilinger quantum correlations by a bounded communication simulation protocol.

PubMed

Branciard, Cyril; Gisin, Nicolas

2011-07-08

The simulation of quantum correlations with finite nonlocal resources, such as classical communication, gives a natural way to quantify their nonlocality. While multipartite nonlocal correlations appear to be useful resources, very little is known on how to simulate multipartite quantum correlations. We present a protocol that reproduces tripartite Greenberger-Horne-Zeilinger correlations with bounded communication: 3 bits in total turn out to be sufficient to simulate all equatorial Von Neumann measurements on the tripartite Greenberger-Horne-Zeilinger state.

Necessary and sufficient optimality conditions for classical simulations of quantum communication processes

NASA Astrophysics Data System (ADS)

Montina, Alberto; Wolf, Stefan

2014-07-01

We consider the process consisting of preparation, transmission through a quantum channel, and subsequent measurement of quantum states. The communication complexity of the channel is the minimal amount of classical communication required for classically simulating it. Recently, we reduced the computation of this quantity to a convex minimization problem with linear constraints. Every solution of the constraints provides an upper bound on the communication complexity. In this paper, we derive the dual maximization problem of the original one. The feasible points of the dual constraints, which are inequalities, give lower bounds on the communication complexity, as illustrated with an example. The optimal values of the two problems turn out to be equal (zero duality gap). By this property, we provide necessary and sufficient conditions for optimality in terms of a set of equalities and inequalities. We use these conditions and two reasonable but unproven hypotheses to derive the lower bound n ×2n -1 for a noiseless quantum channel with capacity equal to n qubits. This lower bound can have interesting consequences in the context of the recent debate on the reality of the quantum state.

Analysis of two-player quantum games in an EPR setting using Clifford's geometric algebra.

PubMed

Chappell, James M; Iqbal, Azhar; Abbott, Derek

2012-01-01

The framework for playing quantum games in an Einstein-Podolsky-Rosen (EPR) type setting is investigated using the mathematical formalism of geometric algebra (GA). The main advantage of this framework is that the players' strategy sets remain identical to the ones in the classical mixed-strategy version of the game, and hence the quantum game becomes a proper extension of the classical game, avoiding a criticism of other quantum game frameworks. We produce a general solution for two-player games, and as examples, we analyze the games of Prisoners' Dilemma and Stag Hunt in the EPR setting. The use of GA allows a quantum-mechanical analysis without the use of complex numbers or the Dirac Bra-ket notation, and hence is more accessible to the non-physicist.

Analysis of Two-Player Quantum Games in an EPR Setting Using Clifford's Geometric Algebra

PubMed Central

Chappell, James M.; Iqbal, Azhar; Abbott, Derek

2012-01-01

The framework for playing quantum games in an Einstein-Podolsky-Rosen (EPR) type setting is investigated using the mathematical formalism of geometric algebra (GA). The main advantage of this framework is that the players' strategy sets remain identical to the ones in the classical mixed-strategy version of the game, and hence the quantum game becomes a proper extension of the classical game, avoiding a criticism of other quantum game frameworks. We produce a general solution for two-player games, and as examples, we analyze the games of Prisoners' Dilemma and Stag Hunt in the EPR setting. The use of GA allows a quantum-mechanical analysis without the use of complex numbers or the Dirac Bra-ket notation, and hence is more accessible to the non-physicist. PMID:22279525

Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions

PubMed Central

Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán

2013-01-01

Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory. PMID:24790954

Simulation of quantum dynamics based on the quantum stochastic differential equation.

PubMed

Li, Ming

2013-01-01

The quantum stochastic differential equation derived from the Lindblad form quantum master equation is investigated. The general formulation in terms of environment operators representing the quantum state diffusion is given. The numerical simulation algorithm of stochastic process of direct photodetection of a driven two-level system for the predictions of the dynamical behavior is proposed. The effectiveness and superiority of the algorithm are verified by the performance analysis of the accuracy and the computational cost in comparison with the classical Runge-Kutta algorithm.

Generation of Squeezed Light Using Photorefractive Degenerate Two-Wave Mixing

NASA Technical Reports Server (NTRS)

Lu, Yajun; Wu, Meijuan; Wu, Ling-An; Tang, Zheng; Li, Shiqun

1996-01-01

We present a quantum nonlinear model of two-wave mixing in a lossless photorefractive medium. A set of equations describing the quantum nonlinear coupling for the field operators is obtained. It is found that, to the second power term, the commutation relationship is maintained. The expectation values for the photon number concur with those of the classical electromagnetic theory when the initial intensities of the two beams are strong. We also calculate the quantum fluctuations of the two beams initially in the coherent state. With an appropriate choice of phase, quadrature squeezing or number state squeezing can be produced.

Quantum propagation in single mode fiber

NASA Technical Reports Server (NTRS)

Joneckis, Lance G.; Shapiro, Jeffrey H.

1994-01-01

This paper presents a theory for quantum light propagation in a single-mode fiber which includes the effects of the Kerr nonlinearity, group-velocity dispersion, and linear loss. The theory reproduces the results of classical self-phase modulation, quantum four-wave mixing, and classical solution physics, within their respective regions of validity. It demonstrates the crucial role played by the Kerr-effect material time constant, in limiting the quantum phase shifts caused by the broadband zero-point fluctuations that accompany any quantized input field. Operator moment equations - approximated, numerically, via a terminated cumulant expansion - are used to obtain results for homodyne-measurement noise spectra when dispersion is negligible. More complicated forms of these equations can be used to incorporate dispersion into the noise calculations.

Decoherence can relax cosmic acceleration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Markkanen, Tommi

In this work we investigate the semi-classical backreaction for a quantised conformal scalar field and classical vacuum energy. In contrast to the usual approximation of a closed system, our analysis includes an environmental sector such that a quantum-to-classical transition can take place. We show that when the system decoheres into a mixed state with particle number as the classical observable de Sitter space is destabilized, which is observable as a gradually decreasing Hubble rate. In particular we show that at late times this mechanism can drive the curvature of the Universe to zero and has an interpretation as the decaymore » of the vacuum energy demonstrating that quantum effects can be relevant for the fate of the Universe.« less

Quasi-classical approaches to vibronic spectra revisited

NASA Astrophysics Data System (ADS)

Karsten, Sven; Ivanov, Sergei D.; Bokarev, Sergey I.; Kühn, Oliver

2018-03-01

The framework to approach quasi-classical dynamics in the electronic ground state is well established and is based on the Kubo-transformed time correlation function (TCF), being the most classical-like quantum TCF. Here we discuss whether the choice of the Kubo-transformed TCF as a starting point for simulating vibronic spectra is as unambiguous as it is for vibrational ones. Employing imaginary-time path integral techniques in combination with the interaction representation allowed us to formulate a method for simulating vibronic spectra in the adiabatic regime that takes nuclear quantum effects and dynamics on multiple potential energy surfaces into account. Further, a generalized quantum TCF is proposed that contains many well-established TCFs, including the Kubo one, as particular cases. Importantly, it also provides a framework to construct new quantum TCFs. Applying the developed methodology to the generalized TCF leads to a plethora of simulation protocols, which are based on the well-known TCFs as well as on new ones. Their performance is investigated on 1D anharmonic model systems at finite temperatures. It is shown that the protocols based on the new TCFs may lead to superior results with respect to those based on the common ones. The strategies to find the optimal approach are discussed.

Experimental characterization of pairwise correlations from triple quantum correlated beams generated by cascaded four-wave mixing processes

NASA Astrophysics Data System (ADS)

Wang, Wei; Cao, Leiming; Lou, Yanbo; Du, Jinjian; Jing, Jietai

2018-01-01

We theoretically and experimentally characterize the performance of the pairwise correlations from triple quantum correlated beams based on the cascaded four-wave mixing (FWM) processes. The pairwise correlations between any two of the beams are theoretically calculated and experimentally measured. The experimental and theoretical results are in good agreement. We find that two of the three pairwise correlations can be in the quantum regime. The other pairwise correlation is always in the classical regime. In addition, we also measure the triple-beam correlation which is always in the quantum regime. Such unbalanced and controllable pairwise correlation structures may be taken as advantages in practical quantum communications, for example, hierarchical quantum secret sharing. Our results also open the way for the classification and application of quantum states generated from the cascaded FWM processes.

Provably unbounded memory advantage in stochastic simulation using quantum mechanics

NASA Astrophysics Data System (ADS)

Garner, Andrew J. P.; Liu, Qing; Thompson, Jayne; Vedral, Vlatko; Gu, mile

2017-10-01

Simulating the stochastic evolution of real quantities on a digital computer requires a trade-off between the precision to which these quantities are approximated, and the memory required to store them. The statistical accuracy of the simulation is thus generally limited by the internal memory available to the simulator. Here, using tools from computational mechanics, we show that quantum processors with a fixed finite memory can simulate stochastic processes of real variables to arbitrarily high precision. This demonstrates a provable, unbounded memory advantage that a quantum simulator can exhibit over its best possible classical counterpart.

Provable classically intractable sampling with measurement-based computation in constant time

NASA Astrophysics Data System (ADS)

Sanders, Stephen; Miller, Jacob; Miyake, Akimasa

We present a constant-time measurement-based quantum computation (MQC) protocol to perform a classically intractable sampling problem. We sample from the output probability distribution of a subclass of the instantaneous quantum polynomial time circuits introduced by Bremner, Montanaro and Shepherd. In contrast with the usual circuit model, our MQC implementation includes additional randomness due to byproduct operators associated with the computation. Despite this additional randomness we show that our sampling task cannot be efficiently simulated by a classical computer. We extend previous results to verify the quantum supremacy of our sampling protocol efficiently using only single-qubit Pauli measurements. Center for Quantum Information and Control, Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131, USA.

Application of classical simulations for the computation of vibrational properties of free molecules.

PubMed

Tikhonov, Denis S; Sharapa, Dmitry I; Schwabedissen, Jan; Rybkin, Vladimir V

2016-10-12

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling the intramolecular vibrational motion. These simulations were used to compute thermally-averaged geometrical structures and infrared vibrational intensities for a benchmark set previously studied by gas electron diffraction (GED): CS 2 , benzene, chloromethylthiocyanate, pyrazinamide and 9,12-I 2 -1,2-closo-C 2 B 10 H 10 . The MD sampling of NVT ensembles was performed using chains of Nose-Hoover thermostats (NH) as well as the generalized Langevin equation thermostat (GLE). The performance of the theoretical models based on the classical MD and MC simulations was compared with the experimental data and also with the alternative computational techniques: a conventional approach based on the Taylor expansion of potential energy surface, path-integral MD and MD with quantum-thermal bath (QTB) based on the generalized Langevin equation (GLE). A straightforward application of the classical simulations resulted, as expected, in poor accuracy of the calculated observables due to the complete neglect of quantum effects. However, the introduction of a posteriori quantum corrections significantly improved the situation. The application of these corrections for MD simulations of the systems with large-amplitude motions was demonstrated for chloromethylthiocyanate. The comparison of the theoretical vibrational spectra has revealed that the GLE thermostat used in this work is not applicable for this purpose. On the other hand, the NH chains yielded reasonably good results.

Limited-path-length entanglement percolation in quantum complex networks

NASA Astrophysics Data System (ADS)

Cuquet, Martí; Calsamiglia, John

2011-03-01

We study entanglement distribution in quantum complex networks where nodes are connected by bipartite entangled states. These networks are characterized by a complex structure, which dramatically affects how information is transmitted through them. For pure quantum state links, quantum networks exhibit a remarkable feature absent in classical networks: it is possible to effectively rewire the network by performing local operations on the nodes. We propose a family of such quantum operations that decrease the entanglement percolation threshold of the network and increase the size of the giant connected component. We provide analytic results for complex networks with an arbitrary (uncorrelated) degree distribution. These results are in good agreement with numerical simulations, which also show enhancement in correlated and real-world networks. The proposed quantum preprocessing strategies are not robust in the presence of noise. However, even when the links consist of (noisy) mixed-state links, one can send quantum information through a connecting path with a fidelity that decreases with the path length. In this noisy scenario, complex networks offer a clear advantage over regular lattices, namely, the fact that two arbitrary nodes can be connected through a relatively small number of steps, known as the small-world effect. We calculate the probability that two arbitrary nodes in the network can successfully communicate with a fidelity above a given threshold. This amounts to working out the classical problem of percolation with a limited path length. We find that this probability can be significant even for paths limited to few connections and that the results for standard (unlimited) percolation are soon recovered if the path length exceeds by a finite amount the average path length, which in complex networks generally scales logarithmically with the size of the network.

Fermion-to-qubit mappings with varying resource requirements for quantum simulation

NASA Astrophysics Data System (ADS)

Steudtner, Mark; Wehner, Stephanie

2018-06-01

The mapping of fermionic states onto qubit states, as well as the mapping of fermionic Hamiltonian into quantum gates enables us to simulate electronic systems with a quantum computer. Benefiting the understanding of many-body systems in chemistry and physics, quantum simulation is one of the great promises of the coming age of quantum computers. Interestingly, the minimal requirement of qubits for simulating Fermions seems to be agnostic of the actual number of particles as well as other symmetries. This leads to qubit requirements that are well above the minimal requirements as suggested by combinatorial considerations. In this work, we develop methods that allow us to trade-off qubit requirements against the complexity of the resulting quantum circuit. We first show that any classical code used to map the state of a fermionic Fock space to qubits gives rise to a mapping of fermionic models to quantum gates. As an illustrative example, we present a mapping based on a nonlinear classical error correcting code, which leads to significant qubit savings albeit at the expense of additional quantum gates. We proceed to use this framework to present a number of simpler mappings that lead to qubit savings with a more modest increase in gate difficulty. We discuss the role of symmetries such as particle conservation, and savings that could be obtained if an experimental platform could easily realize multi-controlled gates.

Real-time dynamics of matrix quantum mechanics beyond the classical approximation

NASA Astrophysics Data System (ADS)

Buividovich, Pavel; Hanada, Masanori; Schäfer, Andreas

2018-03-01

We describe a numerical method which allows to go beyond the classical approximation for the real-time dynamics of many-body systems by approximating the many-body Wigner function by the most general Gaussian function with time-dependent mean and dispersion. On a simple example of a classically chaotic system with two degrees of freedom we demonstrate that this Gaussian state approximation is accurate for significantly smaller field strengths and longer times than the classical one. Applying this approximation to matrix quantum mechanics, we demonstrate that the quantum Lyapunov exponents are in general smaller than their classical counterparts, and even seem to vanish below some temperature. This behavior resembles the finite-temperature phase transition which was found for this system in Monte-Carlo simulations, and ensures that the system does not violate the Maldacena-Shenker-Stanford bound λL < 2πT, which inevitably happens for classical dynamics at sufficiently small temperatures.

Direct Simulation Monte Carlo Application of the Three Dimensional Forced Harmonic Oscillator Model

DTIC Science & Technology

2017-12-07

quasi -classical scattering theory [3,4] or trajectory [5] calculations, semiclassical, as well as close-coupled [6,7] or full [8] quantum mechanical...the quasi -classical trajectory (QCT) calculations approach for ab initio modeling of collision processes. The DMS method builds on an earlier work...nu ar y 30 , 2 01 8 | h ttp :// ar c. ai aa .o rg | D O I: 1 0. 25 14 /1 .T 52 28 to directly use quasi -classical or quantum mechanic

Any Ontological Model of the Single Qubit Stabilizer Formalism must be Contextual

NASA Astrophysics Data System (ADS)

Lillystone, Piers; Wallman, Joel J.

Quantum computers allow us to easily solve some problems classical computers find hard. Non-classical improvements in computational power should be due to some non-classical property of quantum theory. Contextuality, a more general notion of non-locality, is a necessary, but not sufficient, resource for quantum speed-up. Proofs of contextuality can be constructed for the classically simulable stabilizer formalism. Previous proofs of stabilizer contextuality are known for 2 or more qubits, for example the Mermin-Peres magic square. In the work presented we extend these results and prove that any ontological model of the single qubit stabilizer theory must be contextual, as defined by R. Spekkens, and give a relation between our result and the Mermin-Peres square. By demonstrating that contextuality is present in the qubit stabilizer formalism we provide further insight into the contextuality present in quantum theory. Understanding the contextuality of classical sub-theories will allow us to better identify the physical properties of quantum theory required for computational speed up. This research was supported by CIFAR, the Government of Ontario, and the Government of Canada through NSERC and Industry Canada.

Simulation of a Multidimensional Input Quantum Perceptron

NASA Astrophysics Data System (ADS)

Yamamoto, Alexandre Y.; Sundqvist, Kyle M.; Li, Peng; Harris, H. Rusty

2018-06-01

In this work, we demonstrate the improved data separation capabilities of the Multidimensional Input Quantum Perceptron (MDIQP), a fundamental cell for the construction of more complex Quantum Artificial Neural Networks (QANNs). This is done by using input controlled alterations of ancillary qubits in combination with phase estimation and learning algorithms. The MDIQP is capable of processing quantum information and classifying multidimensional data that may not be linearly separable, extending the capabilities of the classical perceptron. With this powerful component, we get much closer to the achievement of a feedforward multilayer QANN, which would be able to represent and classify arbitrary sets of data (both quantum and classical).

Roughness as classicality indicator of a quantum state

NASA Astrophysics Data System (ADS)

Lemos, Humberto C. F.; Almeida, Alexandre C. L.; Amaral, Barbara; Oliveira, Adélcio C.

2018-03-01

We define a new quantifier of classicality for a quantum state, the Roughness, which is given by the L2 (R2) distance between Wigner and Husimi functions. We show that the Roughness is bounded and therefore it is a useful tool for comparison between different quantum states for single bosonic systems. The state classification via the Roughness is not binary, but rather it is continuous in the interval [ 0 , 1 ], being the state more classic as the Roughness approaches to zero, and more quantum when it is closer to the unity. The Roughness is maximum for Fock states when its number of photons is arbitrarily large, and also for squeezed states at the maximum compression limit. On the other hand, the Roughness approaches its minimum value for thermal states at infinite temperature and, more generally, for infinite entropy states. The Roughness of a coherent state is slightly below one half, so we may say that it is more a classical state than a quantum one. Another important result is that the Roughness performs well for discriminating both pure and mixed states. Since the Roughness measures the inherent quantumness of a state, we propose another function, the Dynamic Distance Measure (DDM), which is suitable for measure how much quantum is a dynamics. Using DDM, we studied the quartic oscillator, and we observed that there is a certain complementarity between dynamics and state, i.e. when dynamics becomes more quantum, the Roughness of the state decreases, while the Roughness grows as the dynamics becomes less quantum.

Quantum Spin Glasses, Annealing and Computation

NASA Astrophysics Data System (ADS)

Chakrabarti, Bikas K.; Inoue, Jun-ichi; Tamura, Ryo; Tanaka, Shu

2017-05-01

List of tables; List of figures, Preface; 1. Introduction; Part I. Quantum Spin Glass, Annealing and Computation: 2. Classical spin models from ferromagnetic spin systems to spin glasses; 3. Simulated annealing; 4. Quantum spin glass; 5. Quantum dynamics; 6. Quantum annealing; Part II. Additional Notes: 7. Notes on adiabatic quantum computers; 8. Quantum information and quenching dynamics; 9. A brief historical note on the studies of quantum glass, annealing and computation.

Tomography and generative training with quantum Boltzmann machines

NASA Astrophysics Data System (ADS)

Kieferová, Mária; Wiebe, Nathan

2017-12-01

The promise of quantum neural nets, which utilize quantum effects to model complex data sets, has made their development an aspirational goal for quantum machine learning and quantum computing in general. Here we provide methods of training quantum Boltzmann machines. Our work generalizes existing methods and provides additional approaches for training quantum neural networks that compare favorably to existing methods. We further demonstrate that quantum Boltzmann machines enable a form of partial quantum state tomography that further provides a generative model for the input quantum state. Classical Boltzmann machines are incapable of this. This verifies the long-conjectured connection between tomography and quantum machine learning. Finally, we prove that classical computers cannot simulate our training process in general unless BQP=BPP , provide lower bounds on the complexity of the training procedures and numerically investigate training for small nonstoquastic Hamiltonians.

Quantum-Inspired Maximizer

NASA Technical Reports Server (NTRS)

Zak, Michail

2008-01-01

A report discusses an algorithm for a new kind of dynamics based on a quantum- classical hybrid-quantum-inspired maximizer. The model is represented by a modified Madelung equation in which the quantum potential is replaced by different, specially chosen 'computational' potential. As a result, the dynamics attains both quantum and classical properties: it preserves superposition and entanglement of random solutions, while allowing one to measure its state variables, using classical methods. Such optimal combination of characteristics is a perfect match for quantum-inspired computing. As an application, an algorithm for global maximum of an arbitrary integrable function is proposed. The idea of the proposed algorithm is very simple: based upon the Quantum-inspired Maximizer (QIM), introduce a positive function to be maximized as the probability density to which the solution is attracted. Then the larger value of this function will have the higher probability to appear. Special attention is paid to simulation of integer programming and NP-complete problems. It is demonstrated that the problem of global maximum of an integrable function can be found in polynomial time by using the proposed quantum- classical hybrid. The result is extended to a constrained maximum with applications to integer programming and TSP (Traveling Salesman Problem).

Including Memory Friction in Single- and Two-State Quantum Dynamics Simulations.

PubMed

Brown, Paul A; Messina, Michael

2016-03-03

We present a simple computational algorithm that allows for the inclusion of memory friction in a quantum dynamics simulation of a small, quantum, primary system coupled to many atoms in the surroundings. We show how including a memory friction operator, F̂, in the primary quantum system's Hamiltonian operator builds memory friction into the dynamics of the primary quantum system. We show that, in the harmonic, semi-classical limit, this friction operator causes the classical phase-space centers of a wavepacket to evolve exactly as if it were a classical particle experiencing memory friction. We also show that this friction operator can be used to include memory friction in the quantum dynamics of an anharmonic primary system. We then generalize the algorithm so that it can be used to treat a primary quantum system that is evolving, non-adiabatically on two coupled potential energy surfaces, i.e., a model that can be used to model H atom transfer, for example. We demonstrate this approach's computational ease and flexibility by showing numerical results for both harmonic and anharmonic primary quantum systems in the single surface case. Finally, we present numerical results for a model of non-adiabatic H atom transfer between a reactant and product state that includes memory friction on one or both of the non-adiabatic potential energy surfaces and uncover some interesting dynamical effects of non-memory friction on the H atom transfer process.

Experimental demonstration of a quantum annealing algorithm for the traveling salesman problem in a nuclear-magnetic-resonance quantum simulator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen Hongwei; High Magnetic Field Laboratory, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031; Kong Xi

The method of quantum annealing (QA) is a promising way for solving many optimization problems in both classical and quantum information theory. The main advantage of this approach, compared with the gate model, is the robustness of the operations against errors originated from both external controls and the environment. In this work, we succeed in demonstrating experimentally an application of the method of QA to a simplified version of the traveling salesman problem by simulating the corresponding Schroedinger evolution with a NMR quantum simulator. The experimental results unambiguously yielded the optimal traveling route, in good agreement with the theoretical prediction.

Quantum annealing versus classical machine learning applied to a simplified computational biology problem

NASA Astrophysics Data System (ADS)

Li, Richard Y.; Di Felice, Rosa; Rohs, Remo; Lidar, Daniel A.

2018-03-01

Transcription factors regulate gene expression, but how these proteins recognize and specifically bind to their DNA targets is still debated. Machine learning models are effective means to reveal interaction mechanisms. Here we studied the ability of a quantum machine learning approach to classify and rank binding affinities. Using simplified data sets of a small number of DNA sequences derived from actual binding affinity experiments, we trained a commercially available quantum annealer to classify and rank transcription factor binding. The results were compared to state-of-the-art classical approaches for the same simplified data sets, including simulated annealing, simulated quantum annealing, multiple linear regression, LASSO, and extreme gradient boosting. Despite technological limitations, we find a slight advantage in classification performance and nearly equal ranking performance using the quantum annealer for these fairly small training data sets. Thus, we propose that quantum annealing might be an effective method to implement machine learning for certain computational biology problems.

Estimating the Error of an Analog Quantum Simulator by Additional Measurements

NASA Astrophysics Data System (ADS)

Schwenk, Iris; Zanker, Sebastian; Reiner, Jan-Michael; Leppäkangas, Juha; Marthaler, Michael

2017-12-01

We study an analog quantum simulator coupled to a reservoir with a known spectral density. The reservoir perturbs the quantum simulation by causing decoherence. The simulator is used to measure an operator average, which cannot be calculated using any classical means. Since we cannot predict the result, it is difficult to estimate the effect of the environment. Especially, it is difficult to resolve whether the perturbation is small or if the actual result of the simulation is in fact very different from the ideal system we intend to study. Here, we show that in specific systems a measurement of additional correlators can be used to verify the reliability of the quantum simulation. The procedure only requires additional measurements on the quantum simulator itself. We demonstrate the method theoretically in the case of a single spin connected to a bosonic environment.

Entangling spin-spin interactions of ions in individually controlled potential wells

NASA Astrophysics Data System (ADS)

Wilson, Andrew; Colombe, Yves; Brown, Kenton; Knill, Emanuel; Leibfried, Dietrich; Wineland, David

2014-03-01

Physical systems that cannot be modeled with classical computers appear in many different branches of science, including condensed-matter physics, statistical mechanics, high-energy physics, atomic physics and quantum chemistry. Despite impressive progress on the control and manipulation of various quantum systems, implementation of scalable devices for quantum simulation remains a formidable challenge. As one approach to scalability in simulation, here we demonstrate an elementary building-block of a configurable quantum simulator based on atomic ions. Two ions are trapped in separate potential wells that can individually be tailored to emulate a number of different spin-spin couplings mediated by the ions' Coulomb interaction together with classical laser and microwave fields. We demonstrate deterministic tuning of this interaction by independent control of the local wells and emulate a particular spin-spin interaction to entangle the internal states of the two ions with 0.81(2) fidelity. Extension of the building-block demonstrated here to a 2D-network, which ion-trap micro-fabrication processes enable, may provide a new quantum simulator architecture with broad flexibility in designing and scaling the arrangement of ions and their mutual interactions. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA), ONR, and the NIST Quantum Information Program.

Ultracold-atom quantum simulator for attosecond science

NASA Astrophysics Data System (ADS)

Sala, Simon; Förster, Johann; Saenz, Alejandro

2017-01-01

A quantum simulator based on ultracold optically trapped atoms for simulating the physics of atoms and molecules in ultrashort intense laser fields is introduced. The slowing down by about 13 orders of magnitude allows one to watch in slow motion the tunneling and recollision processes that form the heart of attosecond science. The extreme flexibility of the simulator promises a deeper understanding of strong-field physics, especially for many-body systems beyond the reach of classical computers. The quantum simulator can experimentally straightforwardly be realized and is shown to recover the ionization characteristics of atoms in the different regimes of laser-matter interaction.

N-Player Quantum Games in an EPR Setting

PubMed Central

Chappell, James M.; Iqbal, Azhar; Abbott, Derek

2012-01-01

The -player quantum games are analyzed that use an Einstein-Podolsky-Rosen (EPR) experiment, as the underlying physical setup. In this setup, a player’s strategies are not unitary transformations as in alternate quantum game-theoretic frameworks, but a classical choice between two directions along which spin or polarization measurements are made. The players’ strategies thus remain identical to their strategies in the mixed-strategy version of the classical game. In the EPR setting the quantum game reduces itself to the corresponding classical game when the shared quantum state reaches zero entanglement. We find the relations for the probability distribution for -qubit GHZ and W-type states, subject to general measurement directions, from which the expressions for the players’ payoffs and mixed Nash equilibrium are determined. Players’ payoff matrices are then defined using linear functions so that common two-player games can be easily extended to the -player case and permit analytic expressions for the Nash equilibrium. As a specific example, we solve the Prisoners’ Dilemma game for general . We find a new property for the game that for an even number of players the payoffs at the Nash equilibrium are equal, whereas for an odd number of players the cooperating players receive higher payoffs. By dispensing with the standard unitary transformations on state vectors in Hilbert space and using instead rotors and multivectors, based on Clifford’s geometric algebra (GA), it is shown how the N-player case becomes tractable. The new mathematical approach presented here has wide implications in the areas of quantum information and quantum complexity, as it opens up a powerful way to tractably analyze N-partite qubit interactions. PMID:22606258

A multiscale quantum mechanics/electromagnetics method for device simulations.

PubMed

Yam, ChiYung; Meng, Lingyi; Zhang, Yu; Chen, GuanHua

2015-04-07

Multiscale modeling has become a popular tool for research applying to different areas including materials science, microelectronics, biology, chemistry, etc. In this tutorial review, we describe a newly developed multiscale computational method, incorporating quantum mechanics into electronic device modeling with the electromagnetic environment included through classical electrodynamics. In the quantum mechanics/electromagnetics (QM/EM) method, the regions of the system where active electron scattering processes take place are treated quantum mechanically, while the surroundings are described by Maxwell's equations and a semiclassical drift-diffusion model. The QM model and the EM model are solved, respectively, in different regions of the system in a self-consistent manner. Potential distributions and current densities at the interface between QM and EM regions are employed as the boundary conditions for the quantum mechanical and electromagnetic simulations, respectively. The method is illustrated in the simulation of several realistic systems. In the case of junctionless field-effect transistors, transfer characteristics are obtained and a good agreement between experiments and simulations is achieved. Optical properties of a tandem photovoltaic cell are studied and the simulations demonstrate that multiple QM regions are coupled through the classical EM model. Finally, the study of a carbon nanotube-based molecular device shows the accuracy and efficiency of the QM/EM method.

Compiling Planning into Quantum Optimization Problems: A Comparative Study

DTIC Science & Technology

2015-06-07

and Sipser, M. 2000. Quantum computation by adiabatic evolution. arXiv:quant- ph/0001106. Fikes, R. E., and Nilsson, N. J. 1972. STRIPS: A new...become available: quantum annealing. Quantum annealing is one of the most accessible quantum algorithms for a computer sci- ence audience not versed...in quantum computing because of its close ties to classical optimization algorithms such as simulated annealing. While large-scale universal quantum

Experimental simulation of the Unruh effect on an NMR quantum simulator

NASA Astrophysics Data System (ADS)

Jin, FangZhou; Chen, HongWei; Rong, Xing; Zhou, Hui; Shi, MingJun; Zhang, Qi; Ju, ChenYong; Cai, YiFu; Luo, ShunLong; Peng, XinHua; Du, JiangFeng

2016-03-01

The Unruh effect is one of the most fundamental manifestations of the fact that the particle content of a field theory is observer dependent. However, there has been so far no experimental verification of this effect, as the associated temperatures lie far below any observable threshold. Recently, physical phenomena, which are of great experimental challenge, have been investigated by quantum simulations in various fields. Here we perform a proof-of-principle simulation of the evolution of fermionic modes under the Unruh effect with a nuclear magnetic resonance (NMR) quantum simulator. By the quantum simulator, we experimentally demonstrate the behavior of Unruh temperature with acceleration, and we further investigate the quantum correlations quantified by quantum discord between two fermionic modes as seen by two relatively accelerated observers. It is shown that the quantum correlations can be created by the Unruh effect from the classically correlated states. Our work may provide a promising way to explore the quantum physics of accelerated systems.

Nuclear quantum effects in water exchange around lithium and fluoride ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilkins, David M.; Manolopoulos, David E.; Dang, Liem X.

2015-02-14

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell ismore » found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the exchange processes are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium.« less

Lenard-Balescu calculations and classical molecular dynamics simulations of electrical and thermal conductivities of hydrogen plasmas

DOE PAGES

Whitley, Heather D.; Scullard, Christian R.; Benedict, Lorin X.; ...

2014-12-04

Here, we present a discussion of kinetic theory treatments of linear electrical and thermal transport in hydrogen plasmas, for a regime of interest to inertial confinement fusion applications. In order to assess the accuracy of one of the more involved of these approaches, classical Lenard-Balescu theory, we perform classical molecular dynamics simulations of hydrogen plasmas using 2-body quantum statistical potentials and compute both electrical and thermal conductivity from out particle trajectories using the Kubo approach. Our classical Lenard-Balescu results employing the identical statistical potentials agree well with the simulations.

A simulator for discrete quantum walks on lattices

NASA Astrophysics Data System (ADS)

Rodrigues, J.; Paunković, N.; Mateus, P.

In this paper, we present a simulator for two-particle quantum walks on the line and one-particle on a two-dimensional squared lattice. It can be used to investigate the equivalence between the two cases (one- and two-particle walks) for various boundary conditions (open, circular, reflecting, absorbing and their combinations). For the case of a single walker on a two-dimensional lattice, the simulator can also implement the Möbius strip. Furthermore, other topologies for the walker are also simulated by the proposed tool, like certain types of planar graphs with degree up to 4, by considering missing links over the lattice. The main purpose of the simulator is to study the genuinely quantum effects on the global properties of the two-particle joint probability distribution on the entanglement between the walkers/axis. For that purpose, the simulator is designed to compute various quantities such as: the entanglement and classical correlations, (classical and quantum) mutual information, the average distance between the two walkers, different hitting times and quantum discord. These quantities are of vital importance in designing possible algorithmic applications of quantum walks, namely in search, 3-SAT problems, etc. The simulator can also implement the static partial measurements of particle(s) positions and dynamic breaking of the links between certain nodes, both of which can be used to investigate the effects of decoherence on the walker(s). Finally, the simulator can be used to investigate the dynamic Anderson-like particle localization by varying the coin operators of certain nodes on the line/lattice. We also present some illustrative and relevant examples of one- and two-particle quantum walks in various scenarios. The tool was implemented in C and is available on-line at http://qwsim.weebly.com/.

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes.

PubMed

Gao, Jiali; Major, Dan T; Fan, Yao; Lin, Yen-Lin; Ma, Shuhua; Wong, Kin-Yiu

2008-01-01

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bond forming and breaking processes, 2) instantaneous normal mode analyses are used to incorporate quantum vibrational free energies to the classical potential of mean force, and 3) multidimensional tunneling methods are used to estimate quantum effects on the reaction coordinate motion. Centroid path integral simulations are described to make quantum corrections to the classical potential of mean force. In this method, the nuclear quantum vibrational and tunneling contributions are not separable. An integrated centroid path integral-free energy perturbation and umbrella sampling (PI-FEP/UM) method along with a bisection sampling procedure was summarized, which provides an accurate, easily convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. In the ensemble-averaged variational transition state theory with multidimensional tunneling (EA-VTST/MT), these three aspects of quantum mechanical effects can be individually treated, providing useful insights into the mechanism of enzymatic reactions. These methods are illustrated by applications to a model process in the gas phase, the decarboxylation reaction of N-methyl picolinate in water, and the proton abstraction and reprotonation process catalyzed by alanine racemase. These examples show that the incorporation of quantum mechanical effects is essential for enzyme kinetics simulations.

Higher-order methods for simulations on quantum computers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sornborger, A.T.; Stewart, E.D.

1999-09-01

To implement many-qubit gates for use in quantum simulations on quantum computers efficiently, we develop and present methods reexpressing exp[[minus]i(H[sub 1]+H[sub 2]+[center dot][center dot][center dot])[Delta]t] as a product of factors exp[[minus]iH[sub 1][Delta]t], exp[[minus]iH[sub 2][Delta]t],[hor ellipsis], which is accurate to third or fourth order in [Delta]t. The methods we derive are an extended form of the symplectic method, and can also be used for an integration of classical Hamiltonians on classical computers. We derive both integral and irrational methods, and find the most efficient methods in both cases. [copyright] [ital 1999] [ital The American Physical Society

Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency

NASA Astrophysics Data System (ADS)

Delle Site, Luigi

2018-01-01

A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic properties of the quantum region are calculated at constant electronic chemical potential equal to that of the corresponding (large) bulk system treated at full quantum level. Instead, the exchange of molecules between the quantum region and the classical environment occurs at the chemical potential of the macroscopic thermodynamic conditions. The Grand Canonical Adaptive Resolution Scheme is proposed for the treatment of the classical environment; such an approach can treat the exchange of molecules according to first principles of statistical mechanics and thermodynamic. The overall scheme is build on the basis of physical consistency, with the corresponding definition of numerical criteria of control of the approximations implied by the coupling. Given the wide range of expertise required, this work has the intention of providing guiding principles for the construction of a well founded computational protocol for actual multiscale simulations from the electronic to the mesoscopic scale.

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

NASA Technical Reports Server (NTRS)

Svizhenko, Alexel; Anantram, M. P.; Govindan, T. R.; Yan, Jerry (Technical Monitor)

2000-01-01

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

Classical force field for hydrofluorocarbon molecular simulations. Application to the study of gas solubility in poly(vinylidene fluoride).

PubMed

Lachet, V; Teuler, J-M; Rousseau, B

2015-01-08

A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are used to represent dispersion-repulsion and electrostatic interactions. Parametrization of this force field has been performed iteratively using three target properties of pentafluorobutane: the quantum energy of an isolated molecule, the dielectric constant in the liquid phase, and the compressed liquid density. The accuracy and transferability of this new force field has been demonstrated through the simulation of different thermophysical properties of several fluorinated compounds, showing significant improvements compared to existing models. This new force field has been applied to study solubilities of several gases in poly(vinylidene fluoride) (PVDF) above the melting temperature of this polymer. The solubility of CH4, CO2, H2S, H2, N2, O2, and H2O at infinite dilution has been computed using test particle insertions in the course of a NpT hybrid Monte Carlo simulation. For CH4, CO2, and their mixtures, some calculations beyond the Henry regime have also been performed using hybrid Monte Carlo simulations in the osmotic ensemble, allowing both swelling and solubility determination. An ideal mixing behavior is observed, with identical solubility coefficients in the mixtures and in pure gas systems.

A novel framework of classical and quantum prisoner's dilemma games on coupled networks.

PubMed

Deng, Xinyang; Zhang, Qi; Deng, Yong; Wang, Zhen

2016-03-15

Evolutionary games on multilayer networks are attracting growing interest. While among previous studies, the role of quantum games in such a infrastructure is still virgin and may become a fascinating issue across a myriad of research realms. To mimick two kinds of different interactive environments and mechanisms, in this paper a new framework of classical and quantum prisoner's dilemma games on two-layer coupled networks is considered. Within the proposed model, the impact of coupling factor of networks and entanglement degree in quantum games on the evolutionary process has been studied. Simulation results show that the entanglement has no impact on the evolution of the classical prisoner's dilemma, while the rise of the coupling factor obviously impedes cooperation in this game, and the evolution of quantum prisoner's dilemma is greatly impacted by the combined effect of entanglement and coupling.

A novel framework of classical and quantum prisoner’s dilemma games on coupled networks

PubMed Central

Deng, Xinyang; Zhang, Qi; Deng, Yong; Wang, Zhen

2016-01-01

Evolutionary games on multilayer networks are attracting growing interest. While among previous studies, the role of quantum games in such a infrastructure is still virgin and may become a fascinating issue across a myriad of research realms. To mimick two kinds of different interactive environments and mechanisms, in this paper a new framework of classical and quantum prisoner’s dilemma games on two-layer coupled networks is considered. Within the proposed model, the impact of coupling factor of networks and entanglement degree in quantum games on the evolutionary process has been studied. Simulation results show that the entanglement has no impact on the evolution of the classical prisoner’s dilemma, while the rise of the coupling factor obviously impedes cooperation in this game, and the evolution of quantum prisoner’s dilemma is greatly impacted by the combined effect of entanglement and coupling. PMID:26975447

QSPIN: A High Level Java API for Quantum Computing Experimentation

NASA Technical Reports Server (NTRS)

Barth, Tim

2017-01-01

QSPIN is a high level Java language API for experimentation in QC models used in the calculation of Ising spin glass ground states and related quadratic unconstrained binary optimization (QUBO) problems. The Java API is intended to facilitate research in advanced QC algorithms such as hybrid quantum-classical solvers, automatic selection of constraint and optimization parameters, and techniques for the correction and mitigation of model and solution errors. QSPIN includes high level solver objects tailored to the D-Wave quantum annealing architecture that implement hybrid quantum-classical algorithms [Booth et al.] for solving large problems on small quantum devices, elimination of variables via roof duality, and classical computing optimization methods such as GPU accelerated simulated annealing and tabu search for comparison. A test suite of documented NP-complete applications ranging from graph coloring, covering, and partitioning to integer programming and scheduling are provided to demonstrate current capabilities.

Magnetic Bianchi type II string cosmological model in loop quantum cosmology

NASA Astrophysics Data System (ADS)

Rikhvitsky, Victor; Saha, Bijan; Visinescu, Mihai

2014-07-01

The loop quantum cosmology of the Bianchi type II string cosmological model in the presence of a homogeneous magnetic field is studied. We present the effective equations which provide modifications to the classical equations of motion due to quantum effects. The numerical simulations confirm that the big bang singularity is resolved by quantum gravity effects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao Xiaoqiang; Wang Hongfu; Zhang Shou

We present an approach for implementation of a 1->3 orbital state quantum cloning machine based on the quantum Zeno dynamics via manipulating three rf superconducting quantum interference device (SQUID) qubits to resonantly interact with a superconducting cavity assisted by classical fields. Through appropriate modulation of the coupling constants between rf SQUIDs and classical fields, the quantum cloning machine can be realized within one step. We also discuss the effects of decoherence such as spontaneous emission and the loss of cavity in virtue of master equation. The numerical simulation result reveals that the quantum cloning machine is especially robust against themore » cavity decay, since all qubits evolve in the decoherence-free subspace with respect to cavity decay due to the quantum Zeno dynamics.« less

The Gibbs paradox and the physical criteria for indistinguishability of identical particles

NASA Astrophysics Data System (ADS)

Unnikrishnan, C. S.

2016-08-01

Gibbs paradox in the context of statistical mechanics addresses the issue of additivity of entropy of mixing gases. The usual discussion attributes the paradoxical situation to classical distinguishability of identical particles and credits quantum theory for enabling indistinguishability of identical particles to solve the problem. We argue that indistinguishability of identical particles is already a feature in classical mechanics and this is clearly brought out when the problem is treated in the language of information and associated entropy. We pinpoint the physical criteria for indistinguishability that is crucial for the treatment of the Gibbs’ problem and the consistency of its solution with conventional thermodynamics. Quantum mechanics provides a quantitative criterion, not possible in the classical picture, for the degree of indistinguishability in terms of visibility of quantum interference, or overlap of the states as pointed out by von Neumann, thereby endowing the entropy expression with mathematical continuity and physical reasonableness.

Additive Classical Capacity of Quantum Channels Assisted by Noisy Entanglement.

PubMed

Zhuang, Quntao; Zhu, Elton Yechao; Shor, Peter W

2017-05-19

We give a capacity formula for the classical information transmission over a noisy quantum channel, with separable encoding by the sender and limited resources provided by the receiver's preshared ancilla. Instead of a pure state, we consider the signal-ancilla pair in a mixed state, purified by a "witness." Thus, the signal-witness correlation limits the resource available from the signal-ancilla correlation. Our formula characterizes the utility of different forms of resources, including noisy or limited entanglement assistance, for classical communication. With separable encoding, the sender's signals across multiple channel uses are still allowed to be entangled, yet our capacity formula is additive. In particular, for generalized covariant channels, our capacity formula has a simple closed form. Moreover, our additive capacity formula upper bounds the general coherent attack's information gain in various two-way quantum key distribution protocols. For Gaussian protocols, the additivity of the formula indicates that the collective Gaussian attack is the most powerful.

Digital quantum simulators in a scalable architecture of hybrid spin-photon qubits

PubMed Central

Chiesa, Alessandro; Santini, Paolo; Gerace, Dario; Raftery, James; Houck, Andrew A.; Carretta, Stefano

2015-01-01

Resolving quantum many-body problems represents one of the greatest challenges in physics and physical chemistry, due to the prohibitively large computational resources that would be required by using classical computers. A solution has been foreseen by directly simulating the time evolution through sequences of quantum gates applied to arrays of qubits, i.e. by implementing a digital quantum simulator. Superconducting circuits and resonators are emerging as an extremely promising platform for quantum computation architectures, but a digital quantum simulator proposal that is straightforwardly scalable, universal, and realizable with state-of-the-art technology is presently lacking. Here we propose a viable scheme to implement a universal quantum simulator with hybrid spin-photon qubits in an array of superconducting resonators, which is intrinsically scalable and allows for local control. As representative examples we consider the transverse-field Ising model, a spin-1 Hamiltonian, and the two-dimensional Hubbard model and we numerically simulate the scheme by including the main sources of decoherence. PMID:26563516

Quantum-enhanced deliberation of learning agents using trapped ions

NASA Astrophysics Data System (ADS)

Dunjko, V.; Friis, N.; Briegel, H. J.

2015-02-01

A scheme that successfully employs quantum mechanics in the design of autonomous learning agents has recently been reported in the context of the projective simulation (PS) model for artificial intelligence. In that approach, the key feature of a PS agent, a specific type of memory which is explored via random walks, was shown to be amenable to quantization, allowing for a speed-up. In this work we propose an implementation of such classical and quantum agents in systems of trapped ions. We employ a generic construction by which the classical agents are ‘upgraded’ to their quantum counterparts by a nested process of adding coherent control, and we outline how this construction can be realized in ion traps. Our results provide a flexible modular architecture for the design of PS agents. Furthermore, we present numerical simulations of simple PS agents which analyze the robustness of our proposal under certain noise models.

Solving search problems by strongly simulating quantum circuits

PubMed Central

Johnson, T. H.; Biamonte, J. D.; Clark, S. R.; Jaksch, D.

2013-01-01

Simulating quantum circuits using classical computers lets us analyse the inner workings of quantum algorithms. The most complete type of simulation, strong simulation, is believed to be generally inefficient. Nevertheless, several efficient strong simulation techniques are known for restricted families of quantum circuits and we develop an additional technique in this article. Further, we show that strong simulation algorithms perform another fundamental task: solving search problems. Efficient strong simulation techniques allow solutions to a class of search problems to be counted and found efficiently. This enhances the utility of strong simulation methods, known or yet to be discovered, and extends the class of search problems known to be efficiently simulable. Relating strong simulation to search problems also bounds the computational power of efficiently strongly simulable circuits; if they could solve all problems in P this would imply that all problems in NP and #P could be solved in polynomial time. PMID:23390585

Time reversal and charge conjugation in an embedding quantum simulator.

PubMed

Zhang, Xiang; Shen, Yangchao; Zhang, Junhua; Casanova, Jorge; Lamata, Lucas; Solano, Enrique; Yung, Man-Hong; Zhang, Jing-Ning; Kim, Kihwan

2015-08-04

A quantum simulator is an important device that may soon outperform current classical computations. A basic arithmetic operation, the complex conjugate, however, is considered to be impossible to be implemented in such a quantum system due to the linear character of quantum mechanics. Here, we present the experimental quantum simulation of such an unphysical operation beyond the regime of unitary and dissipative evolutions through the embedding of a quantum dynamics in the electronic multilevels of a (171)Yb(+) ion. We perform time reversal and charge conjugation, which are paradigmatic examples of antiunitary symmetry operators, in the evolution of a Majorana equation without the tomographic knowledge of the evolving state. Thus, these operations can be applied regardless of the system size. Our approach offers the possibility to add unphysical operations to the toolbox of quantum simulation, and provides a route to efficiently compute otherwise intractable quantities, such as entanglement monotones.

Time reversal and charge conjugation in an embedding quantum simulator

PubMed Central

Zhang, Xiang; Shen, Yangchao; Zhang, Junhua; Casanova, Jorge; Lamata, Lucas; Solano, Enrique; Yung, Man-Hong; Zhang, Jing-Ning; Kim, Kihwan

2015-01-01

A quantum simulator is an important device that may soon outperform current classical computations. A basic arithmetic operation, the complex conjugate, however, is considered to be impossible to be implemented in such a quantum system due to the linear character of quantum mechanics. Here, we present the experimental quantum simulation of such an unphysical operation beyond the regime of unitary and dissipative evolutions through the embedding of a quantum dynamics in the electronic multilevels of a 171Yb+ ion. We perform time reversal and charge conjugation, which are paradigmatic examples of antiunitary symmetry operators, in the evolution of a Majorana equation without the tomographic knowledge of the evolving state. Thus, these operations can be applied regardless of the system size. Our approach offers the possibility to add unphysical operations to the toolbox of quantum simulation, and provides a route to efficiently compute otherwise intractable quantities, such as entanglement monotones. PMID:26239028

Thermal helium clusters at 3.2 Kelvin in classical and semiclassical simulations

NASA Astrophysics Data System (ADS)

Schulte, J.

1993-03-01

The thermodynamic stability of4He4-13 at 3.2 K is investigated with the classical Monte Carlo method, with the semiclassical path-integral Monte Carlo (PIMC) method, and with the semiclassical all-order many-body method. In the all-order many-body simulation the dipole-dipole approximation including short-range correction is used. The resulting stability plots are discussed and related to recent TOF experiments by Stephens and King. It is found that with classical Monte Carlo of course the characteristics of the measured mass spectrum cannot be resolved. With PIMC, switching on more and more quantum mechanics. by raising the number of virtual time steps results in more structure in the stability plot, but this did not lead to sufficient agreement with the TOF experiment. Only the all-order many-body method resolved the characteristic structures of the measured mass spectrum, including magic numbers. The result shows the influence of quantum statistics and quantum mechanics on the stability of small neutral helium clusters.

Experimental demonstration of quantum teleportation of a squeezed state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Takei, Nobuyuki; Aoki, Takao; Yonezawa, Hidehiro

2005-10-15

Quantum teleportation of a squeezed state is demonstrated experimentally. Due to some inevitable losses in experiments, a squeezed vacuum necessarily becomes a mixed state which is no longer a minimum uncertainty state. We establish an operational method of evaluation for quantum teleportation of such a state using fidelity and discuss the classical limit for the state. The measured fidelity for the input state is 0.85{+-}0.05, which is higher than the classical case of 0.73{+-}0.04. We also verify that the teleportation process operates properly for the nonclassical state input and its squeezed variance is certainly transferred through the process. We observemore » the smaller variance of the teleported squeezed state than that for the vacuum state input.« less

Quantum realization of the bilinear interpolation method for NEQR.

PubMed

Zhou, Ri-Gui; Hu, Wenwen; Fan, Ping; Ian, Hou

2017-05-31

In recent years, quantum image processing is one of the most active fields in quantum computation and quantum information. Image scaling as a kind of image geometric transformation has been widely studied and applied in the classical image processing, however, the quantum version of which does not exist. This paper is concerned with the feasibility of the classical bilinear interpolation based on novel enhanced quantum image representation (NEQR). Firstly, the feasibility of the bilinear interpolation for NEQR is proven. Then the concrete quantum circuits of the bilinear interpolation including scaling up and scaling down for NEQR are given by using the multiply Control-Not operation, special adding one operation, the reverse parallel adder, parallel subtractor, multiplier and division operations. Finally, the complexity analysis of the quantum network circuit based on the basic quantum gates is deduced. Simulation result shows that the scaled-up image using bilinear interpolation is clearer and less distorted than nearest interpolation.

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.

PubMed

Martínez-Fernández, L; Pepino, A J; Segarra-Martí, J; Banyasz, A; Garavelli, M; Improta, R

2016-09-13

The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches: (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.

Increasing complexity with quantum physics.

PubMed

Anders, Janet; Wiesner, Karoline

2011-09-01

We argue that complex systems science and the rules of quantum physics are intricately related. We discuss a range of quantum phenomena, such as cryptography, computation and quantum phases, and the rules responsible for their complexity. We identify correlations as a central concept connecting quantum information and complex systems science. We present two examples for the power of correlations: using quantum resources to simulate the correlations of a stochastic process and to implement a classically impossible computational task.

Fisher information and asymptotic normality in system identification for quantum Markov chains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guta, Madalin

2011-06-15

This paper deals with the problem of estimating the coupling constant {theta} of a mixing quantum Markov chain. For a repeated measurement on the chain's output we show that the outcomes' time average has an asymptotically normal (Gaussian) distribution, and we give the explicit expressions of its mean and variance. In particular, we obtain a simple estimator of {theta} whose classical Fisher information can be optimized over different choices of measured observables. We then show that the quantum state of the output together with the system is itself asymptotically Gaussian and compute its quantum Fisher information, which sets an absolutemore » bound to the estimation error. The classical and quantum Fisher information are compared in a simple example. In the vicinity of {theta}=0 we find that the quantum Fisher information has a quadratic rather than linear scaling in output size, and asymptotically the Fisher information is localized in the system, while the output is independent of the parameter.« less

Weaving and neural complexity in symmetric quantum states

NASA Astrophysics Data System (ADS)

Susa, Cristian E.; Girolami, Davide

2018-04-01

We study the behaviour of two different measures of the complexity of multipartite correlation patterns, weaving and neural complexity, for symmetric quantum states. Weaving is the weighted sum of genuine multipartite correlations of any order, where the weights are proportional to the correlation order. The neural complexity, originally introduced to characterize correlation patterns in classical neural networks, is here extended to the quantum scenario. We derive closed formulas of the two quantities for GHZ states mixed with white noise.

Finding Maximum Cliques on the D-Wave Quantum Annealer

DOE PAGES

Chapuis, Guillaume; Djidjev, Hristo; Hahn, Georg; ...

2018-05-03

This work assesses the performance of the D-Wave 2X (DW) quantum annealer for finding a maximum clique in a graph, one of the most fundamental and important NP-hard problems. Because the size of the largest graphs DW can directly solve is quite small (usually around 45 vertices), we also consider decomposition algorithms intended for larger graphs and analyze their performance. For smaller graphs that fit DW, we provide formulations of the maximum clique problem as a quadratic unconstrained binary optimization (QUBO) problem, which is one of the two input types (together with the Ising model) acceptable by the machine, andmore » compare several quantum implementations to current classical algorithms such as simulated annealing, Gurobi, and third-party clique finding heuristics. We further estimate the contributions of the quantum phase of the quantum annealer and the classical post-processing phase typically used to enhance each solution returned by DW. We demonstrate that on random graphs that fit DW, no quantum speedup can be observed compared with the classical algorithms. On the other hand, for instances specifically designed to fit well the DW qubit interconnection network, we observe substantial speed-ups in computing time over classical approaches.« less

Finding Maximum Cliques on the D-Wave Quantum Annealer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chapuis, Guillaume; Djidjev, Hristo; Hahn, Georg

This work assesses the performance of the D-Wave 2X (DW) quantum annealer for finding a maximum clique in a graph, one of the most fundamental and important NP-hard problems. Because the size of the largest graphs DW can directly solve is quite small (usually around 45 vertices), we also consider decomposition algorithms intended for larger graphs and analyze their performance. For smaller graphs that fit DW, we provide formulations of the maximum clique problem as a quadratic unconstrained binary optimization (QUBO) problem, which is one of the two input types (together with the Ising model) acceptable by the machine, andmore » compare several quantum implementations to current classical algorithms such as simulated annealing, Gurobi, and third-party clique finding heuristics. We further estimate the contributions of the quantum phase of the quantum annealer and the classical post-processing phase typically used to enhance each solution returned by DW. We demonstrate that on random graphs that fit DW, no quantum speedup can be observed compared with the classical algorithms. On the other hand, for instances specifically designed to fit well the DW qubit interconnection network, we observe substantial speed-ups in computing time over classical approaches.« less

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

PubMed

Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

2013-02-19

Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of the atom: for an sp(3) carbon atom, we consider the two core 1s electrons and treat that carbon as an atom with three electrons. This results in an LSCF+3 model. Similarly, a nitrogen atom with a lone pair of electrons available for conjugation is treated as an atom with five electrons (LSCF+5). This approach is particularly well suited to splitting peptide bonds and other bonds that include carbon or nitrogen atoms. To embed the induced polarization within the calculation, researchers must use a polarizable force field. However, because the parameters of the usual force fields include an average of the induction effects, researchers typically can obtain satisfactory results without explicitly introducing the polarization. When considering electronic transitions, researchers must take into account the changes in the electronic polarization. One approach is to simulate the electronic cloud of the surroundings by a continuum whose dielectric constant is equal to the square of the refractive index. This Electronic Response of the Surroundings (ERS) methodology allows researchers to model the changes in induced polarization easily. We illustrate this approach by modeling the electronic absorption of tryptophan in human serum albumin (HSA).

Beating the classical limits of information transmission using a quantum decoder

NASA Astrophysics Data System (ADS)

Chapman, Robert J.; Karim, Akib; Huang, Zixin; Flammia, Steven T.; Tomamichel, Marco; Peruzzo, Alberto

2018-01-01

Encoding schemes and error-correcting codes are widely used in information technology to improve the reliability of data transmission over real-world communication channels. Quantum information protocols can further enhance the performance in data transmission by encoding a message in quantum states; however, most proposals to date have focused on the regime of a large number of uses of the noisy channel, which is unfeasible with current quantum technology. We experimentally demonstrate quantum enhanced communication over an amplitude damping noisy channel with only two uses of the channel per bit and a single entangling gate at the decoder. By simulating the channel using a photonic interferometric setup, we experimentally increase the reliability of transmitting a data bit by greater than 20 % for a certain damping range over classically sending the message twice. We show how our methodology can be extended to larger systems by simulating the transmission of a single bit with up to eight uses of the channel and a two-bit message with three uses of the channel, predicting a quantum enhancement in all cases.

Quantum simulation of quantum field theory using continuous variables

DOE PAGES

Marshall, Kevin; Pooser, Raphael C.; Siopsis, George; ...

2015-12-14

Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

Quantum simulation of quantum field theory using continuous variables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marshall, Kevin; Pooser, Raphael C.; Siopsis, George

Much progress has been made in the field of quantum computing using continuous variables over the last couple of years. This includes the generation of extremely large entangled cluster states (10,000 modes, in fact) as well as a fault tolerant architecture. This has lead to the point that continuous-variable quantum computing can indeed be thought of as a viable alternative for universal quantum computing. With that in mind, we present a new algorithm for continuous-variable quantum computers which gives an exponential speedup over the best known classical methods. Specifically, this relates to efficiently calculating the scattering amplitudes in scalar bosonicmore » quantum field theory, a problem that is known to be hard using a classical computer. Thus, we give an experimental implementation based on cluster states that is feasible with today's technology.« less

A fluctuating quantum model of the CO vibration in carboxyhemoglobin.

PubMed

Falvo, Cyril; Meier, Christoph

2011-06-07

In this paper, we present a theoretical approach to construct a fluctuating quantum model of the CO vibration in heme-CO proteins and its interaction with external laser fields. The methodology consists of mixed quantum-classical calculations for a restricted number of snapshots, which are then used to construct a parametrized quantum model. As an example, we calculate the infrared absorption spectrum of carboxy-hemoglobin, based on a simplified protein model, and found the absorption linewidth in good agreement with the experimental results. © 2011 American Institute of Physics

Experimental two-dimensional quantum walk on a photonic chip

PubMed Central

Lin, Xiao-Feng; Feng, Zhen; Chen, Jing-Yuan; Gao, Jun; Sun, Ke; Wang, Chao-Yue; Lai, Peng-Cheng; Xu, Xiao-Yun; Wang, Yao; Qiao, Lu-Feng; Yang, Ai-Lin

2018-01-01

Quantum walks, in virtue of the coherent superposition and quantum interference, have exponential superiority over their classical counterpart in applications of quantum searching and quantum simulation. The quantum-enhanced power is highly related to the state space of quantum walks, which can be expanded by enlarging the photon number and/or the dimensions of the evolution network, but the former is considerably challenging due to probabilistic generation of single photons and multiplicative loss. We demonstrate a two-dimensional continuous-time quantum walk by using the external geometry of photonic waveguide arrays, rather than the inner degree of freedoms of photons. Using femtosecond laser direct writing, we construct a large-scale three-dimensional structure that forms a two-dimensional lattice with up to 49 × 49 nodes on a photonic chip. We demonstrate spatial two-dimensional quantum walks using heralded single photons and single photon–level imaging. We analyze the quantum transport properties via observing the ballistic evolution pattern and the variance profile, which agree well with simulation results. We further reveal the transient nature that is the unique feature for quantum walks of beyond one dimension. An architecture that allows a quantum walk to freely evolve in all directions and at a large scale, combining with defect and disorder control, may bring up powerful and versatile quantum walk machines for classically intractable problems. PMID:29756040

Experimental two-dimensional quantum walk on a photonic chip.

PubMed

Tang, Hao; Lin, Xiao-Feng; Feng, Zhen; Chen, Jing-Yuan; Gao, Jun; Sun, Ke; Wang, Chao-Yue; Lai, Peng-Cheng; Xu, Xiao-Yun; Wang, Yao; Qiao, Lu-Feng; Yang, Ai-Lin; Jin, Xian-Min

2018-05-01

Quantum walks, in virtue of the coherent superposition and quantum interference, have exponential superiority over their classical counterpart in applications of quantum searching and quantum simulation. The quantum-enhanced power is highly related to the state space of quantum walks, which can be expanded by enlarging the photon number and/or the dimensions of the evolution network, but the former is considerably challenging due to probabilistic generation of single photons and multiplicative loss. We demonstrate a two-dimensional continuous-time quantum walk by using the external geometry of photonic waveguide arrays, rather than the inner degree of freedoms of photons. Using femtosecond laser direct writing, we construct a large-scale three-dimensional structure that forms a two-dimensional lattice with up to 49 × 49 nodes on a photonic chip. We demonstrate spatial two-dimensional quantum walks using heralded single photons and single photon-level imaging. We analyze the quantum transport properties via observing the ballistic evolution pattern and the variance profile, which agree well with simulation results. We further reveal the transient nature that is the unique feature for quantum walks of beyond one dimension. An architecture that allows a quantum walk to freely evolve in all directions and at a large scale, combining with defect and disorder control, may bring up powerful and versatile quantum walk machines for classically intractable problems.

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

NASA Astrophysics Data System (ADS)

Cotton, Stephen Joshua

An approach has been developed for extracting approximate quantum state-to-state information from classical trajectory simulations which "quantizes" symmetrically both the initial and final classical actions associated with the degrees of freedom of interest using quantum number bins (or "window functions") which are significantly narrower than unit-width. This approach thus imposes a more stringent quantization condition on classical trajectory simulations than has been traditionally employed, while doing so in a manner that is time-symmetric and microscopically reversible. To demonstrate this "symmetric quasi-classical" (SQC) approach for a simple real system, collinear H + H2 reactive scattering calculations were performed [S.J. Cotton and W.H. Miller, J. Phys. Chem. A 117, 7190 (2013)] with SQC-quantization applied to the H 2 vibrational degree of freedom (DOF). It was seen that the use of window functions of approximately 1/2-unit width led to calculated reaction probabilities in very good agreement with quantum mechanical results over the threshold energy region, representing a significant improvement over what is obtained using the traditional quasi-classical procedure. The SQC approach was then applied [S.J. Cotton and W.H. Miller, J. Chem. Phys. 139, 234112 (2013)] to the much more interesting and challenging problem of incorporating non-adiabatic effects into what would otherwise be standard classical trajectory simulations. To do this, the classical Meyer-Miller (MM) Hamiltonian was used to model the electronic DOFs, with SQC-quantization applied to the classical "electronic" actions of the MM model---representing the occupations of the electronic states---in order to extract the electronic state population dynamics. It was demonstrated that if one ties the zero-point energy (ZPE) of the electronic DOFs to the SQC windowing function's width parameter this very simple SQC/MM approach is capable of quantitatively reproducing quantum mechanical results for a range of standard benchmark models of electronically non-adiabatic processes, including applications where "quantum" coherence effects are significant. Notably, among these benchmarks was the well-studied "spin-boson" model of condensed phase non-adiabatic dynamics, in both its symmetric and asymmetric forms---the latter of which many classical approaches fail to treat successfully. The SQC/MM approach to the treatment of non-adiabatic dynamics was next applied [S.J. Cotton, K. Igumenshchev, and W.H. Miller, J. Chem. Phys., 141, 084104 (2014)] to several recently proposed models of condensed phase electron transfer (ET) processes. For these problems, a flux-side correlation function framework modified for consistency with the SQC approach was developed for the calculation of thermal ET rate constants, and excellent accuracy was seen over wide ranges of non-adiabatic coupling strength and energetic bias/exothermicity. Significantly, the "inverted regime" in thermal rate constants (with increasing bias) known from Marcus Theory was reproduced quantitatively for these models---representing the successful treatment of another regime that classical approaches generally have difficulty in correctly describing. Relatedly, a model of photoinduced proton coupled electron transfer (PCET) was also addressed, and it was shown that the SQC/MM approach could reasonably model the explicit population dynamics of the photoexcited electron donor and acceptor states over the four parameter regimes considered. The potential utility of the SQC/MM technique lies in its stunning simplicity and the ease by which it may readily be incorporated into "ordinary" molecular dynamics (MD) simulations. In short, a typical MD simulation may be augmented to take non-adiabatic effects into account simply by introducing an auxiliary pair of classical "electronic" action-angle variables for each energetically viable Born-Oppenheimer surface, and time-evolving these auxiliary variables via Hamilton's equations (using the MM electronic Hamiltonian) in the same manner that the other classical variables---i.e., the coordinates of all the nuclei---are evolved forward in time. In a complex molecular system involving many hundreds or thousands of nuclear DOFs, the propagation of these extra "electronic" variables represents a modest increase in computational effort, and yet, the examples presented herein suggest that in many instances the SQC/MM approach will describe the true non-adiabatic quantum dynamics to a reasonable and useful degree of quantitative accuracy.

Simulation of vibrational dephasing of I(2) in solid Kr using the semiclassical Liouville method.

PubMed

Riga, Jeanne M; Fredj, Erick; Martens, Craig C

2006-02-14

In this paper, we present simulations of the decay of quantum coherence between vibrational states of I(2) in its ground (X) electronic state embedded in a cryogenic Kr matrix. We employ a numerical method based on the semiclassical limit of the quantum Liouville equation, which allows the simulation of the evolution and decay of quantum vibrational coherence using classical trajectories and ensemble averaging. The vibrational level-dependent interaction of the I(2)(X) oscillator with the rare-gas environment is modeled using a recently developed method for constructing state-dependent many-body potentials for quantum vibrations in a many-body classical environment [J. M. Riga, E. Fredj, and C. C. Martens, J. Chem. Phys. 122, 174107 (2005)]. The vibrational dephasing rates gamma(0n) for coherences prepared between the ground vibrational state mid R:0 and excited vibrational state mid R:n are calculated as a function of n and lattice temperature T. Excellent agreement with recent experiments performed by Karavitis et al. [Phys. Chem. Chem. Phys. 7, 791 (2005)] is obtained.

Efficient Variational Quantum Simulator Incorporating Active Error Minimization

NASA Astrophysics Data System (ADS)

Li, Ying; Benjamin, Simon C.

2017-04-01

One of the key applications for quantum computers will be the simulation of other quantum systems that arise in chemistry, materials science, etc., in order to accelerate the process of discovery. It is important to ask the following question: Can this simulation be achieved using near-future quantum processors, of modest size and under imperfect control, or must it await the more distant era of large-scale fault-tolerant quantum computing? Here, we propose a variational method involving closely integrated classical and quantum coprocessors. We presume that all operations in the quantum coprocessor are prone to error. The impact of such errors is minimized by boosting them artificially and then extrapolating to the zero-error case. In comparison to a more conventional optimized Trotterization technique, we find that our protocol is efficient and appears to be fundamentally more robust against error accumulation.

Quantum realization of the nearest-neighbor interpolation method for FRQI and NEQR

NASA Astrophysics Data System (ADS)

Sang, Jianzhi; Wang, Shen; Niu, Xiamu

2016-01-01

This paper is concerned with the feasibility of the classical nearest-neighbor interpolation based on flexible representation of quantum images (FRQI) and novel enhanced quantum representation (NEQR). Firstly, the feasibility of the classical image nearest-neighbor interpolation for quantum images of FRQI and NEQR is proven. Then, by defining the halving operation and by making use of quantum rotation gates, the concrete quantum circuit of the nearest-neighbor interpolation for FRQI is designed for the first time. Furthermore, quantum circuit of the nearest-neighbor interpolation for NEQR is given. The merit of the proposed NEQR circuit lies in their low complexity, which is achieved by utilizing the halving operation and the quantum oracle operator. Finally, in order to further improve the performance of the former circuits, new interpolation circuits for FRQI and NEQR are presented by using Control-NOT gates instead of a halving operation. Simulation results show the effectiveness of the proposed circuits.

2D Quantum Transport Modeling in Nanoscale MOSFETs

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, Bryan

2001-01-01

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density- gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions, oxide tunneling and phase-breaking scattering are treated on equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. Quantum simulations are focused on MIT 25, 50 and 90 nm "well- tempered" MOSFETs and compared to classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. These results are quantitatively consistent with I D Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and sub-threshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

A molecular dynamics study of intramolecular proton transfer reaction of malonaldehyde in solution based upon a mixed quantum-classical approximation. II. Proton transfer reaction in non-polar solvent

NASA Astrophysics Data System (ADS)

Kojima, H.; Yamada, A.; Okazaki, S.

2015-05-01

The intramolecular proton transfer reaction of malonaldehyde in neon solvent has been investigated by mixed quantum-classical molecular dynamics (QCMD) calculations and fully classical molecular dynamics (FCMD) calculations. Comparing these calculated results with those for malonaldehyde in water reported in Part I [A. Yamada, H. Kojima, and S. Okazaki, J. Chem. Phys. 141, 084509 (2014)], the solvent dependence of the reaction rate, the reaction mechanism involved, and the quantum effect therein have been investigated. With FCMD, the reaction rate in weakly interacting neon is lower than that in strongly interacting water. However, with QCMD, the order of the reaction rates is reversed. To investigate the mechanisms in detail, the reactions were categorized into three mechanisms: tunneling, thermal activation, and barrier vanishing. Then, the quantum and solvent effects were analyzed from the viewpoint of the reaction mechanism focusing on the shape of potential energy curve and its fluctuations. The higher reaction rate that was found for neon in QCMD compared with that found for water solvent arises from the tunneling reactions because of the nearly symmetric double-well shape of the potential curve in neon. The thermal activation and barrier vanishing reactions were also accelerated by the zero-point energy. The number of reactions based on these two mechanisms in water was greater than that in neon in both QCMD and FCMD because these reactions are dominated by the strength of solute-solvent interactions.

New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shakib, Farnaz A.; Hanna, Gabriel, E-mail: gabriel.hanna@ualberta.ca

In a previous study [F. A. Shakib and G. Hanna, J. Chem. Phys. 141, 044122 (2014)], we investigated a model proton-coupled electron transfer (PCET) reaction via the mixed quantum-classical Liouville (MQCL) approach and found that the trajectories spend the majority of their time on the mean of two coherently coupled adiabatic potential energy surfaces. This suggested a need for mean surface evolution to accurately simulate observables related to ultrafast PCET processes. In this study, we simulate the time-dependent populations of the three lowest adiabatic states in the ET-PT (i.e., electron transfer preceding proton transfer) version of the same PCET modelmore » via the MQCL approach and compare them to the exact quantum results and those obtained via the fewest switches surface hopping (FSSH) approach. We find that the MQCL population profiles are in good agreement with the exact quantum results and show a significant improvement over the FSSH results. All of the mean surfaces are shown to play a direct role in the dynamics of the state populations. Interestingly, our results indicate that the population transfer to the second-excited state can be mediated by dynamics on the mean of the ground and second-excited state surfaces, as part of a sequence of nonadiabatic transitions that bypasses the first-excited state surface altogether. This is made possible through nonadiabatic transitions between different mean surfaces, which is the manifestation of coherence transfer in MQCL dynamics. We also investigate the effect of the strength of the coupling between the proton/electron and the solvent coordinate on the state population dynamics. Drastic changes in the population dynamics are observed, which can be understood in terms of the changes in the potential energy surfaces and the nonadiabatic couplings. Finally, we investigate the state population dynamics in the PT-ET (i.e., proton transfer preceding electron transfer) and concerted versions of the model. The PT-ET results confirm the participation of all of the mean surfaces, albeit in different proportions compared to the ET-PT case, while the concerted results indicate that the mean of the ground- and first-excited state surfaces only plays a role, due to the large energy gaps between the ground- and second-excited state surfaces.« less

Stochastic solution to quantum dynamics

NASA Technical Reports Server (NTRS)

John, Sarah; Wilson, John W.

1994-01-01

The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.

Practical Unitary Simulator for Non-Markovian Complex Processes

NASA Astrophysics Data System (ADS)

Binder, Felix C.; Thompson, Jayne; Gu, Mile

2018-06-01

Stochastic processes are as ubiquitous throughout the quantitative sciences as they are notorious for being difficult to simulate and predict. In this Letter, we propose a unitary quantum simulator for discrete-time stochastic processes which requires less internal memory than any classical analogue throughout the simulation. The simulator's internal memory requirements equal those of the best previous quantum models. However, in contrast to previous models, it only requires a (small) finite-dimensional Hilbert space. Moreover, since the simulator operates unitarily throughout, it avoids any unnecessary information loss. We provide a stepwise construction for simulators for a large class of stochastic processes hence directly opening the possibility for experimental implementations with current platforms for quantum computation. The results are illustrated for an example process.

Quantum Gauss-Jordan Elimination and Simulation of Accounting Principles on Quantum Computers

NASA Astrophysics Data System (ADS)

Diep, Do Ngoc; Giang, Do Hoang; Van Minh, Nguyen

2017-06-01

The paper is devoted to a version of Quantum Gauss-Jordan Elimination and its applications. In the first part, we construct the Quantum Gauss-Jordan Elimination (QGJE) Algorithm and estimate the complexity of computation of Reduced Row Echelon Form (RREF) of N × N matrices. The main result asserts that QGJE has computation time is of order 2 N/2. The second part is devoted to a new idea of simulation of accounting by quantum computing. We first expose the actual accounting principles in a pure mathematics language. Then, we simulate the accounting principles on quantum computers. We show that, all accounting actions are exhousted by the described basic actions. The main problems of accounting are reduced to some system of linear equations in the economic model of Leontief. In this simulation, we use our constructed Quantum Gauss-Jordan Elimination to solve the problems and the complexity of quantum computing is a square root order faster than the complexity in classical computing.

Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics.

PubMed

Lemkul, Justin A; MacKerell, Alexander D

2017-05-09

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus yielding the forces governing its dynamics, using classical physics rather than more expensive quantum mechanical calculations that are computationally intractable for large systems. Most force fields used to simulate biomolecular systems use fixed atomic partial charges, neglecting the influence of electronic polarization, instead making use of a mean-field approximation that may not be transferable across environments. Recent hardware and software developments make polarizable simulations feasible, and to this end, polarizable force fields represent the next generation of molecular dynamics simulation technology. In this work, we describe the refinement of a polarizable force field for DNA based on the classical Drude oscillator model by targeting quantum mechanical interaction energies and conformational energy profiles of model compounds necessary to build a complete DNA force field. The parametrization strategy employed in the present work seeks to correct weak base stacking in A- and B-DNA and the unwinding of Z-DNA observed in the previous version of the force field, called Drude-2013. Refinement of base nonbonded terms and reparametrization of dihedral terms in the glycosidic linkage, deoxyribofuranose rings, and important backbone torsions resulted in improved agreement with quantum mechanical potential energy surfaces. Notably, we expand on previous efforts by explicitly including Z-DNA conformational energetics in the refinement.

Information transport in classical statistical systems

NASA Astrophysics Data System (ADS)

Wetterich, C.

2018-02-01

For "static memory materials" the bulk properties depend on boundary conditions. Such materials can be realized by classical statistical systems which admit no unique equilibrium state. We describe the propagation of information from the boundary to the bulk by classical wave functions. The dependence of wave functions on the location of hypersurfaces in the bulk is governed by a linear evolution equation that can be viewed as a generalized Schrödinger equation. Classical wave functions obey the superposition principle, with local probabilities realized as bilinears of wave functions. For static memory materials the evolution within a subsector is unitary, as characteristic for the time evolution in quantum mechanics. The space-dependence in static memory materials can be used as an analogue representation of the time evolution in quantum mechanics - such materials are "quantum simulators". For example, an asymmetric Ising model on a Euclidean two-dimensional lattice represents the time evolution of free relativistic fermions in two-dimensional Minkowski space.

Generation of twin beams using four-wave mixing: theory and experiments

NASA Astrophysics Data System (ADS)

Glorieux, Quentin; Dubessy, Romain; Guibal, Samuel; Guidoni, Luca; Likforman, Jean Pierre; Coudreau, Thomas; Arimondo, Ennio

2010-03-01

Recently, four-wave mixing has drawn a large interest as a simple and efficient source of non classical light [1]. Using a strong pump (400 mW) propagating in a heated rubidium cell, it is possible to generate quantum correlated beams. The set-up has the advantage of both simplicity (no resonant cavity) and efficiency (we measure up to 9.5 dB of noise reduction below the standard quantum limit). However, up to now, no microscopic model was proposed for this phenomenon. Here we present for the first time such a model [2] based on the Heisenberg-Langevin input-output formalism [3] and we verify that the classical gain and the quantum correlations are in very good agreement with our experimental datas. A new regime of correlation generation in absence of gain is also proposed. [4pt] [1] C.F. McCormick et al., Opt. Lett (2007) vol. 32 p. 178[0pt] [2] Q. Glorieux et al., in preparation (2010)[0pt] [3] P. Kolchin, Phys. Rev. A (2007) vol. 75 p. 33814

Weaving and neural complexity in symmetric quantum states

DOE PAGES

Susa, Cristian E.; Girolami, Davide

2017-12-27

Here, we study the behaviour of two different measures of the complexity of multipartite correlation patterns, weaving and neural complexity, for symmetric quantum states. Weaving is the weighted sum of genuine multipartite correlations of any order, where the weights are proportional to the correlation order. The neural complexity, originally introduced to characterize correlation patterns in classical neural networks, is here extended to the quantum scenario. We derive closed formulas of the two quantities for GHZ states mixed with white noise.

Weaving and neural complexity in symmetric quantum states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Susa, Cristian E.; Girolami, Davide

Here, we study the behaviour of two different measures of the complexity of multipartite correlation patterns, weaving and neural complexity, for symmetric quantum states. Weaving is the weighted sum of genuine multipartite correlations of any order, where the weights are proportional to the correlation order. The neural complexity, originally introduced to characterize correlation patterns in classical neural networks, is here extended to the quantum scenario. We derive closed formulas of the two quantities for GHZ states mixed with white noise.

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

2016-04-01

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.

Elucidating Reaction Mechanisms on Quantum Computers

NASA Astrophysics Data System (ADS)

Wiebe, Nathan; Reiher, Markus; Svore, Krysta; Wecker, Dave; Troyer, Matthias

We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment classical-computer simulations for such problems, to significantly increase their accuracy and enable hitherto intractable simulations. Detailed resource estimates show that, even when taking into account the substantial overhead of quantum error correction, and the need to compile into discrete gate sets, the necessary computations can be performed in reasonable time on small quantum computers. This demonstrates that quantum computers will realistically be able to tackle important problems in chemistry that are both scientifically and economically significant.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erol, V.; Netas Telecommunication Inc., Istanbul

Entanglement has been studied extensively for understanding the mysteries of non-classical correlations between quantum systems. In the bipartite case, there are well known monotones for quantifying entanglement such as concurrence, relative entropy of entanglement (REE) and negativity, which cannot be increased via local operations. The study on these monotones has been a hot topic in quantum information [1-7] in order to understand the role of entanglement in this discipline. It can be observed that from any arbitrary quantum pure state a mixed state can obtained. A natural generalization of this observation would be to consider local operations classical communication (LOCC)more » transformations between general pure states of two parties. Although this question is a little more difficult, a complete solution has been developed using the mathematical framework of the majorization theory [8]. In this work, we analyze the relation between entanglement monotones concurrence and negativity with respect to majorization for general two-level quantum systems of two particles.« less

Redundant imprinting of information in non-ideal environments: Quantum Darwinism via a noisy channel

NASA Astrophysics Data System (ADS)

Zwolak, Michael; Quan, Haitao; Zurek, Wojciech

2011-03-01

Quantum Darwinism provides an information-theoretic framework for the emergence of the classical world from the quantum substrate. It recognizes that we - the observers - acquire our information about the ``systems of interest'' indirectly from their imprints on the environment. Objectivity, a key property of the classical world, arises via the proliferation of redundant information into the environment where many observers can then intercept it and independently determine the state of the system. While causing a system to decohere, environments that remain nearly invariant under the Hamiltonian dynamics, such as very mixed states, have a diminished ability to transmit information about the system, yet can still acquire redundant information about the system [1,2]. Our results show that Quantum Darwinism is robust with respect to non-ideal initial states of the environment. This research is supported by the U.S. Department of Energy through the LANL/LDRD Program.

Degree of quantum correlation required to speed up a computation

NASA Astrophysics Data System (ADS)

Kay, Alastair

2015-12-01

The one-clean-qubit model of quantum computation (DQC1) efficiently implements a computational task that is not known to have a classical alternative. During the computation, there is never more than a small but finite amount of entanglement present, and it is typically vanishingly small in the system size. In this paper, we demonstrate that there is nothing unexpected hidden within the DQC1 model—Grover's search, when acting on a mixed state, provably exhibits a speedup over classical, with guarantees as to the presence of only vanishingly small amounts of quantum correlations (entanglement and quantum discord)—while arguing that this is not an artifact of the oracle-based construction. We also present some important refinements in the evaluation of how much entanglement may be present in the DQC1 and how the typical entanglement of the system must be evaluated.

Competing quantum effects in the free energy profiles and diffusion rates of hydrogen and deuterium molecules through clathrate hydrates.

PubMed

Cendagorta, Joseph R; Powers, Anna; Hele, Timothy J H; Marsalek, Ondrej; Bačić, Zlatko; Tuckerman, Mark E

2016-11-30

Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H 2 and D 2 diffusion through a hexagonal face shared by two large cages of clathrate hydrates over a wide range of temperatures. Path integral molecular dynamics simulations are used to compute the free-energy profiles for the diffusion of H 2 and D 2 as a function of temperature. Ring polymer molecular dynamics rate theory, incorporating both exact quantum statistics and approximate quantum dynamical effects, is utilized in the calculations of the H 2 and D 2 diffusion rates in a broad temperature interval. We find that the shape of the quantum free-energy profiles and their height relative to the classical free energy barriers at a given temperature, as well as the rate of diffusion, are strongly affected by competing quantum effects: above 25 K, zero-point energy (ZPE) perpendicular to the reaction path for diffusion between cavities decreases the quantum rate compared to the classical rate, whereas at lower temperatures tunneling outcompetes the ZPE and as a result the quantum rate is greater than the classical rate.

Non-classicality criteria: Glauber-Sudarshan P function and Mandel ? parameter

NASA Astrophysics Data System (ADS)

Alexanian, Moorad

2018-01-01

We calculate exactly the quantum mechanical, temporal Wigner quasiprobability density for a single-mode, degenerate parametric amplifier for a system in the Gaussian state, viz., a displaced-squeezed thermal state. The Wigner function allows us to calculate the fluctuations in photon number and the quadrature variance. We contrast the difference between the non-classicality criteria, which is independent of the displacement parameter ?, based on the Glauber-Sudarshan quasiprobability distribution ? and the classical/non-classical behaviour of the Mandel ? parameter, which depends strongly on ?. We find a phase transition as a function of ? such that at the critical point ?, ?, as a function of ?, goes from strictly classical, for ?, to a mixed classical/non-classical behaviour, for ?.

Experimental generalized quantum suppression law in Sylvester interferometers

NASA Astrophysics Data System (ADS)

Viggianiello, Niko; Flamini, Fulvio; Innocenti, Luca; Cozzolino, Daniele; Bentivegna, Marco; Spagnolo, Nicolò; Crespi, Andrea; Brod, Daniel J.; Galvão, Ernesto F.; Osellame, Roberto; Sciarrino, Fabio

2018-03-01

Photonic interference is a key quantum resource for optical quantum computation, and in particular for so-called boson sampling devices. In interferometers with certain symmetries, genuine multiphoton quantum interference effectively suppresses certain sets of events, as in the original Hong–Ou–Mandel effect. Recently, it was shown that some classical and semi-classical models could be ruled out by identifying such suppressions in Fourier interferometers. Here we propose a suppression law suitable for random-input experiments in multimode Sylvester interferometers, and verify it experimentally using 4- and 8-mode integrated interferometers. The observed suppression occurs for a much larger fraction of input–output combinations than what is observed in Fourier interferometers of the same size, and could be relevant to certification of boson sampling machines and other experiments relying on bosonic interference, such as quantum simulation and quantum metrology.

Continuous-variable entanglement distillation of non-Gaussian mixed states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dong Ruifang; Lassen, Mikael; Department of Physics, Technical University of Denmark, Building 309, DK-2800 Lyngby

2010-07-15

Many different quantum-information communication protocols such as teleportation, dense coding, and entanglement-based quantum key distribution are based on the faithful transmission of entanglement between distant location in an optical network. The distribution of entanglement in such a network is, however, hampered by loss and noise that is inherent in all practical quantum channels. Thus, to enable faithful transmission one must resort to the protocol of entanglement distillation. In this paper we present a detailed theoretical analysis and an experimental realization of continuous variable entanglement distillation in a channel that is inflicted by different kinds of non-Gaussian noise. The continuous variablemore » entangled states are generated by exploiting the third order nonlinearity in optical fibers, and the states are sent through a free-space laboratory channel in which the losses are altered to simulate a free-space atmospheric channel with varying losses. We use linear optical components, homodyne measurements, and classical communication to distill the entanglement, and we find that by using this method the entanglement can be probabilistically increased for some specific non-Gaussian noise channels.« less

From transistor to trapped-ion computers for quantum chemistry.

PubMed

Yung, M-H; Casanova, J; Mezzacapo, A; McClean, J; Lamata, L; Aspuru-Guzik, A; Solano, E

2014-01-07

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology.

From transistor to trapped-ion computers for quantum chemistry

PubMed Central

Yung, M.-H.; Casanova, J.; Mezzacapo, A.; McClean, J.; Lamata, L.; Aspuru-Guzik, A.; Solano, E.

2014-01-01

Over the last few decades, quantum chemistry has progressed through the development of computational methods based on modern digital computers. However, these methods can hardly fulfill the exponentially-growing resource requirements when applied to large quantum systems. As pointed out by Feynman, this restriction is intrinsic to all computational models based on classical physics. Recently, the rapid advancement of trapped-ion technologies has opened new possibilities for quantum control and quantum simulations. Here, we present an efficient toolkit that exploits both the internal and motional degrees of freedom of trapped ions for solving problems in quantum chemistry, including molecular electronic structure, molecular dynamics, and vibronic coupling. We focus on applications that go beyond the capacity of classical computers, but may be realizable on state-of-the-art trapped-ion systems. These results allow us to envision a new paradigm of quantum chemistry that shifts from the current transistor to a near-future trapped-ion-based technology. PMID:24395054

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Renhui; Sun, Yuanyuan; Song, Kai

Recent experimental studies have shown that the vibrational dynamics of free OH groups at the water-air interface is significantly different from that in bulk water. In this work, by performing molecular dynamics simulations and mixed quantum/classical calculations, we investigate different vibrational energy transfer pathways of free OH groups at the water-air interface. The calculated intramolecular vibrational energy transfer rate constant and the free OH bond reorientation time scale agree well with the experiment. It is also found that, due to the small intermolecular vibrational couplings, the intermolecular vibrational energy transfer pathway that is very important in bulk water plays amore » much less significant role in the vibrational energy relaxation of the free OH groups at the water-air interface.« less

Vibrational spectra of water solutions of azoles from QM/MM calculations: effects of solvation.

PubMed

Tanzi, Luana; Ramondo, Fabio; Guidoni, Leonardo

2012-10-18

Using microsolvation models and mixed quantum/classical ab initio molecular dynamics simulations, we investigate the vibrational properties of two azoles in water solution: pyrazole and oxazole. The effects of the water-azole hydrogen bonding are rationalized by an extensive comparison between structural parameters and harmonic frequencies obtained by microsolvation models. Following the effective normal-mode analysis introduced by Martinez et al. [Martinez et al., J. Chem. Phys. 2006, 125, 144106], we identify the vibrational frequencies of the solutes using the decomposition of the vibrational density of states of the gas phase and solution dynamics. The calculated shifts from gas phase to solution are fairly in agreement with the available experimental data.

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach.

PubMed

Liu, Yang; Fan, Xiaoli; Jin, Yingdi; Hu, Xiangqian; Hu, Hao

2013-09-10

Accurate computation of the pKa value of a compound in solution is important but challenging. Here, a new mixing quantum mechanical/molecular mechanical (QM/MM) Hamiltonian method is developed to simulate the free-energy change associated with the protonation/deprotonation processes in solution. The mixing Hamiltonian method is designed for efficient quantum mechanical free-energy simulations by alchemically varying the nuclear potential, i.e., the nuclear charge of the transforming nucleus. In pKa calculation, the charge on the proton is varied in fraction between 0 and 1, corresponding to the fully deprotonated and protonated states, respectively. Inspired by the mixing potential QM/MM free energy simulation method developed previously [H. Hu and W. T. Yang, J. Chem. Phys. 2005, 123, 041102], this method succeeds many advantages of a large class of λ-coupled free-energy simulation methods and the linear combination of atomic potential approach. Theory and technique details of this method, along with the calculation results of the pKa of methanol and methanethiol molecules in aqueous solution, are reported. The results show satisfactory agreement with the experimental data.

Nuclear quantum effects in water exchange around lithium and fluoride ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wilkins, David M.; Manolopoulos, David; Dang, Liem X.

2015-02-14

We employ classical and ring polymer molecular dynamics simulations to study the effect of nuclear quantum fluctuations on the structure and the water exchange dynamics of aqueous solutions of lithium and fluoride ions. While we obtain reasonably good agreement with experimental data for solutions of lithium by augmenting the Coulombic interactions between the ion and the water molecules with a standard Lennard-Jones ion-oxygen potential, the same is not true for solutions of fluoride, for which we find that a potential with a softer repulsive wall gives much better agreement. A small degree of destabilization of the first hydration shell ismore » found in quantum simulations of both ions when compared with classical simulations, with the shell becoming less sharply defined and the mean residence time of the water molecules in the shell decreasing. In line with these modest differences, we find that the mechanisms of the water exchange reactions are unaffected by quantization, so a classical description of these reactions gives qualitatively correct and quantitatively reasonable results. We also find that the quantum effects in solutions of lithium are larger than in solutions of fluoride. This is partly due to the stronger interaction of lithium with water molecules, partly due to the lighter mass of lithium, and partly due to competing quantum effects in the hydration of fluoride, which are absent in the hydration of lithium. LXD was supported by US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.« less

Quantum realization of the nearest neighbor value interpolation method for INEQR

NASA Astrophysics Data System (ADS)

Zhou, RiGui; Hu, WenWen; Luo, GaoFeng; Liu, XingAo; Fan, Ping

2018-07-01

This paper presents the nearest neighbor value (NNV) interpolation algorithm for the improved novel enhanced quantum representation of digital images (INEQR). It is necessary to use interpolation in image scaling because there is an increase or a decrease in the number of pixels. The difference between the proposed scheme and nearest neighbor interpolation is that the concept applied, to estimate the missing pixel value, is guided by the nearest value rather than the distance. Firstly, a sequence of quantum operations is predefined, such as cyclic shift transformations and the basic arithmetic operations. Then, the feasibility of the nearest neighbor value interpolation method for quantum image of INEQR is proven using the previously designed quantum operations. Furthermore, quantum image scaling algorithm in the form of circuits of the NNV interpolation for INEQR is constructed for the first time. The merit of the proposed INEQR circuit lies in their low complexity, which is achieved by utilizing the unique properties of quantum superposition and entanglement. Finally, simulation-based experimental results involving different classical images and ratios (i.e., conventional or non-quantum) are simulated based on the classical computer's MATLAB 2014b software, which demonstrates that the proposed interpolation method has higher performances in terms of high resolution compared to the nearest neighbor and bilinear interpolation.

Scaling analysis and instantons for thermally assisted tunneling and quantum Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Jiang, Zhang; Smelyanskiy, Vadim N.; Isakov, Sergei V.; Boixo, Sergio; Mazzola, Guglielmo; Troyer, Matthias; Neven, Hartmut

2017-01-01

We develop an instantonic calculus to derive an analytical expression for the thermally assisted tunneling decay rate of a metastable state in a fully connected quantum spin model. The tunneling decay problem can be mapped onto the Kramers escape problem of a classical random dynamical field. This dynamical field is simulated efficiently by path-integral quantum Monte Carlo (QMC). We show analytically that the exponential scaling with the number of spins of the thermally assisted quantum tunneling rate and the escape rate of the QMC process are identical. We relate this effect to the existence of a dominant instantonic tunneling path. The instanton trajectory is described by nonlinear dynamical mean-field theory equations for a single-site magnetization vector, which we solve exactly. Finally, we derive scaling relations for the "spiky" barrier shape when the spin tunneling and QMC rates scale polynomially with the number of spins N while a purely classical over-the-barrier activation rate scales exponentially with N .

Gaussian private quantum channel with squeezed coherent states

PubMed Central

Jeong, Kabgyun; Kim, Jaewan; Lee, Su-Yong

2015-01-01

While the objective of conventional quantum key distribution (QKD) is to secretly generate and share the classical bits concealed in the form of maximally mixed quantum states, that of private quantum channel (PQC) is to secretly transmit individual quantum states concealed in the form of maximally mixed states using shared one-time pad and it is called Gaussian private quantum channel (GPQC) when the scheme is in the regime of continuous variables. We propose a GPQC enhanced with squeezed coherent states (GPQCwSC), which is a generalization of GPQC with coherent states only (GPQCo) [Phys. Rev. A 72, 042313 (2005)]. We show that GPQCwSC beats the GPQCo for the upper bound on accessible information. As a subsidiary example, it is shown that the squeezed states take an advantage over the coherent states against a beam splitting attack in a continuous variable QKD. It is also shown that a squeezing operation can be approximated as a superposition of two different displacement operations in the small squeezing regime. PMID:26364893

Gaussian private quantum channel with squeezed coherent states.

PubMed

Jeong, Kabgyun; Kim, Jaewan; Lee, Su-Yong

2015-09-14

While the objective of conventional quantum key distribution (QKD) is to secretly generate and share the classical bits concealed in the form of maximally mixed quantum states, that of private quantum channel (PQC) is to secretly transmit individual quantum states concealed in the form of maximally mixed states using shared one-time pad and it is called Gaussian private quantum channel (GPQC) when the scheme is in the regime of continuous variables. We propose a GPQC enhanced with squeezed coherent states (GPQCwSC), which is a generalization of GPQC with coherent states only (GPQCo) [Phys. Rev. A 72, 042313 (2005)]. We show that GPQCwSC beats the GPQCo for the upper bound on accessible information. As a subsidiary example, it is shown that the squeezed states take an advantage over the coherent states against a beam splitting attack in a continuous variable QKD. It is also shown that a squeezing operation can be approximated as a superposition of two different displacement operations in the small squeezing regime.

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Rafferty, Conor S.; Ancona, Mario G.; Yu, Zhi-Ping

2000-01-01

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction to the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion or quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Quantum rewinding via phase estimation

NASA Astrophysics Data System (ADS)

Tabia, Gelo Noel

2015-03-01

In cryptography, the notion of a zero-knowledge proof was introduced by Goldwasser, Micali, and Rackoff. An interactive proof system is said to be zero-knowledge if any verifier interacting with an honest prover learns nothing beyond the validity of the statement being proven. With recent advances in quantum information technologies, it has become interesting to ask if classical zero-knowledge proof systems remain secure against adversaries with quantum computers. The standard approach to show the zero-knowledge property involves constructing a simulator for a malicious verifier that can be rewinded to a previous step when the simulation fails. In the quantum setting, the simulator can be described by a quantum circuit that takes an arbitrary quantum state as auxiliary input but rewinding becomes a nontrivial issue. Watrous proposed a quantum rewinding technique in the case where the simulation's success probability is independent of the auxiliary input. Here I present a more general quantum rewinding scheme that employs the quantum phase estimation algorithm. This work was funded by institutional research grant IUT2-1 from the Estonian Research Council and by the European Union through the European Regional Development Fund.

Quantum Game of Life

NASA Astrophysics Data System (ADS)

Glick, Aaron; Carr, Lincoln; Calarco, Tommaso; Montangero, Simone

2014-03-01

In order to investigate the emergence of complexity in quantum systems, we present a quantum game of life, inspired by Conway's classic game of life. Through Matrix Product State (MPS) calculations, we simulate the evolution of quantum systems, dictated by a Hamiltonian that defines the rules of our quantum game. We analyze the system through a number of measures which elicit the emergence of complexity in terms of spatial organization, system dynamics, and non-local mutual information within the network. Funded by NSF

InGaAs tunnel diodes for the calibration of semi-classical and quantum mechanical band-to-band tunneling models

NASA Astrophysics Data System (ADS)

Smets, Quentin; Verreck, Devin; Verhulst, Anne S.; Rooyackers, Rita; Merckling, Clément; Van De Put, Maarten; Simoen, Eddy; Vandervorst, Wilfried; Collaert, Nadine; Thean, Voon Y.; Sorée, Bart; Groeseneken, Guido; Heyns, Marc M.

2014-05-01

Promising predictions are made for III-V tunnel-field-effect transistor (FET), but there is still uncertainty on the parameters used in the band-to-band tunneling models. Therefore, two simulators are calibrated in this paper; the first one uses a semi-classical tunneling model based on Kane's formalism, and the second one is a quantum mechanical simulator implemented with an envelope function formalism. The calibration is done for In0.53Ga0.47As using several p+/intrinsic/n+ diodes with different intrinsic region thicknesses. The dopant profile is determined by SIMS and capacitance-voltage measurements. Error bars are used based on statistical and systematic uncertainties in the measurement techniques. The obtained parameters are in close agreement with theoretically predicted values and validate the semi-classical and quantum mechanical models. Finally, the models are applied to predict the input characteristics of In0.53Ga0.47As n- and p-lineTFET, with the n-lineTFET showing competitive performance compared to MOSFET.

Experimental recovery of quantum correlations in absence of system-environment back-action

PubMed Central

Xu, Jin-Shi; Sun, Kai; Li, Chuan-Feng; Xu, Xiao-Ye; Guo, Guang-Can; Andersson, Erika; Lo Franco, Rosario; Compagno, Giuseppe

2013-01-01

Revivals of quantum correlations in composite open quantum systems are a useful dynamical feature against detrimental effects of the environment. Their occurrence is attributed to flows of quantum information back and forth from systems to quantum environments. However, revivals also show up in models where the environment is classical, thus unable to store quantum correlations, and forbids system-environment back-action. This phenomenon opens basic issues about its interpretation involving the role of classical environments, memory effects, collective effects and system-environment correlations. Moreover, an experimental realization of back-action-free quantum revivals has applicative relevance as it leads to recover quantum resources without resorting to more demanding structured environments and correction procedures. Here we introduce a simple two-qubit model suitable to address these issues. We then report an all-optical experiment which simulates the model and permits us to recover and control, against decoherence, quantum correlations without back-action. We finally give an interpretation of the phenomenon by establishing the roles of the involved parties. PMID:24287554

Experimental recovery of quantum correlations in absence of system-environment back-action.

PubMed

Xu, Jin-Shi; Sun, Kai; Li, Chuan-Feng; Xu, Xiao-Ye; Guo, Guang-Can; Andersson, Erika; Lo Franco, Rosario; Compagno, Giuseppe

2013-01-01

Revivals of quantum correlations in composite open quantum systems are a useful dynamical feature against detrimental effects of the environment. Their occurrence is attributed to flows of quantum information back and forth from systems to quantum environments. However, revivals also show up in models where the environment is classical, thus unable to store quantum correlations, and forbids system-environment back-action. This phenomenon opens basic issues about its interpretation involving the role of classical environments, memory effects, collective effects and system-environment correlations. Moreover, an experimental realization of back-action-free quantum revivals has applicative relevance as it leads to recover quantum resources without resorting to more demanding structured environments and correction procedures. Here we introduce a simple two-qubit model suitable to address these issues. We then report an all-optical experiment which simulates the model and permits us to recover and control, against decoherence, quantum correlations without back-action. We finally give an interpretation of the phenomenon by establishing the roles of the involved parties.

Contextuality supplies the 'magic' for quantum computation.

PubMed

Howard, Mark; Wallman, Joel; Veitch, Victor; Emerson, Joseph

2014-06-19

Quantum computers promise dramatic advantages over their classical counterparts, but the source of the power in quantum computing has remained elusive. Here we prove a remarkable equivalence between the onset of contextuality and the possibility of universal quantum computation via 'magic state' distillation, which is the leading model for experimentally realizing a fault-tolerant quantum computer. This is a conceptually satisfying link, because contextuality, which precludes a simple 'hidden variable' model of quantum mechanics, provides one of the fundamental characterizations of uniquely quantum phenomena. Furthermore, this connection suggests a unifying paradigm for the resources of quantum information: the non-locality of quantum theory is a particular kind of contextuality, and non-locality is already known to be a critical resource for achieving advantages with quantum communication. In addition to clarifying these fundamental issues, this work advances the resource framework for quantum computation, which has a number of practical applications, such as characterizing the efficiency and trade-offs between distinct theoretical and experimental schemes for achieving robust quantum computation, and putting bounds on the overhead cost for the classical simulation of quantum algorithms.

Quantum Chess: Making Quantum Phenomena Accessible

NASA Astrophysics Data System (ADS)

Cantwell, Christopher

Quantum phenomena have remained largely inaccessible to the general public. There tends to be a scare factor associated with the word ``Quantum''. This is in large part due to the alien nature of phenomena such as superposition and entanglement. However, Quantum Computing is a very active area of research and one day we will have games that run on those quantum computers. Quantum phenomena such as superposition and entanglement will seem as normal as gravity. Is it possible to create such games today? Can we make games that are built on top of a realistic quantum simulation and introduce players of any background to quantum concepts in a fun and mentally stimulating way? One of the difficulties with any quantum simulation run on a classical computer is that the Hilbert space grows exponentially, making simulations of an appreciable size physically impossible due largely to memory restrictions. Here we will discuss the conception and development of Quantum Chess, and how to overcome some of the difficulties faced. We can then ask the question, ``What's next?'' What are some of the difficulties Quantum Chess still faces, and what is the future of quantum games?

2D Quantum Mechanical Study of Nanoscale MOSFETs

NASA Technical Reports Server (NTRS)

Svizhenko, Alexei; Anantram, M. P.; Govindan, T. R.; Biegel, B.; Kwak, Dochan (Technical Monitor)

2000-01-01

With the onset of quantum confinement in the inversion layer in nanoscale MOSFETs, behavior of the resonant level inevitably determines all device characteristics. While most classical device simulators take quantization into account in some simplified manner, the important details of electrostatics are missing. Our work addresses this shortcoming and provides: (a) a framework to quantitatively explore device physics issues such as the source-drain and gate leakage currents, DIBL, and threshold voltage shift due to quantization, and b) a means of benchmarking quantum corrections to semiclassical models (such as density-gradient and quantum-corrected MEDICI). We have developed physical approximations and computer code capable of realistically simulating 2-D nanoscale transistors, using the non-equilibrium Green's function (NEGF) method. This is the most accurate full quantum model yet applied to 2-D device simulation. Open boundary conditions and oxide tunneling are treated on an equal footing. Electrons in the ellipsoids of the conduction band are treated within the anisotropic effective mass approximation. We present the results of our simulations of MIT 25, 50 and 90 nm "well-tempered" MOSFETs and compare them to those of classical and quantum corrected models. The important feature of quantum model is smaller slope of Id-Vg curve and consequently higher threshold voltage. Surprisingly, the self-consistent potential profile shows lower injection barrier in the channel in quantum case. These results are qualitatively consistent with ID Schroedinger-Poisson calculations. The effect of gate length on gate-oxide leakage and subthreshold current has been studied. The shorter gate length device has an order of magnitude smaller current at zero gate bias than the longer gate length device without a significant trade-off in on-current. This should be a device design consideration.

Universal programmable quantum circuit schemes to emulate an operator

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daskin, Anmer; Grama, Ananth; Kollias, Giorgos

Unlike fixed designs, programmable circuit designs support an infinite number of operators. The functionality of a programmable circuit can be altered by simply changing the angle values of the rotation gates in the circuit. Here, we present a new quantum circuit design technique resulting in two general programmable circuit schemes. The circuit schemes can be used to simulate any given operator by setting the angle values in the circuit. This provides a fixed circuit design whose angles are determined from the elements of the given matrix-which can be non-unitary-in an efficient way. We also give both the classical and quantummore » complexity analysis for these circuits and show that the circuits require a few classical computations. For the electronic structure simulation on a quantum computer, one has to perform the following steps: prepare the initial wave function of the system; present the evolution operator U=e{sup -iHt} for a given atomic and molecular Hamiltonian H in terms of quantum gates array and apply the phase estimation algorithm to find the energy eigenvalues. Thus, in the circuit model of quantum computing for quantum chemistry, a crucial step is presenting the evolution operator for the atomic and molecular Hamiltonians in terms of quantum gate arrays. Since the presented circuit designs are independent from the matrix decomposition techniques and the global optimization processes used to find quantum circuits for a given operator, high accuracy simulations can be done for the unitary propagators of molecular Hamiltonians on quantum computers. As an example, we show how to build the circuit design for the hydrogen molecule.« less

Efficient free energy calculations of quantum systems through computer simulations

NASA Astrophysics Data System (ADS)

Antonelli, Alex; Ramirez, Rafael; Herrero, Carlos; Hernandez, Eduardo

2009-03-01

In general, the classical limit is assumed in computer simulation calculations of free energy. This approximation, however, is not justifiable for a class of systems in which quantum contributions for the free energy cannot be neglected. The inclusion of quantum effects is important for the determination of reliable phase diagrams of these systems. In this work, we present a new methodology to compute the free energy of many-body quantum systems [1]. This methodology results from the combination of the path integral formulation of statistical mechanics and efficient non-equilibrium methods to estimate free energy, namely, the adiabatic switching and reversible scaling methods. A quantum Einstein crystal is used as a model to show the accuracy and reliability the methodology. This new method is applied to the calculation of solid-liquid coexistence properties of neon. Our findings indicate that quantum contributions to properties such as, melting point, latent heat of fusion, entropy of fusion, and slope of melting line can be up to 10% of the calculated values using the classical approximation. [1] R. M. Ramirez, C. P. Herrero, A. Antonelli, and E. R. Hernández, Journal of Chemical Physics 129, 064110 (2008)

Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study

NASA Astrophysics Data System (ADS)

Cazade, Pierre-André; Tran, Halina; Bereau, Tristan; Das, Akshaya K.; Kläsi, Felix; Hamm, Peter; Meuwly, Markus

2015-06-01

The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster—on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.

Molecular Studies of Complex Soil Organic Matter Interactions with Metal Ions and Mineral Surfaces using Classical Molecular Dynamics and Quantum Chemistry Methods

NASA Astrophysics Data System (ADS)

Andersen, A.; Govind, N.; Laskin, A.

2017-12-01

Mineral surfaces have been implicated as potential protectors of soil organic matter (SOM) against decomposition and ultimate mineralization to small molecules which can provide nutrients for plants and soil microbes and can also contribute to the Earth's elemental cycles. SOM is a complex mixture of organic molecules of biological origin at varying degrees of decomposition and can, itself, self-assemble in such a way as to expose some biomolecule types to biotic and abiotic attack while protecting other biomolecule types. The organization of SOM and SOM with mineral surfaces and solvated metal ions is driven by an interplay of van der Waals and electrostatic interactions leading to partitioning of hydrophilic (e.g. sugars) and hydrophobic (e.g., lipids) SOM components that can be bridged with amphiphilic molecules (e.g., proteins). Classical molecular dynamics simulations can shed light on assemblies of organic molecules alone or complexation with mineral surfaces. The role of chemical reactions is also an important consideration in potential chemical changes of the organic species such as oxidation/reduction, degradation, chemisorption to mineral surfaces, and complexation with solvated metal ions to form organometallic systems. For the study of chemical reactivity, quantum chemistry methods can be employed and combined with structural insight provided by classical MD simulations. Moreover, quantum chemistry can also simulate spectroscopic signatures based on chemical structure and is a valuable tool in interpreting spectra from, notably, x-ray absorption spectroscopy (XAS). In this presentation, we will discuss our classical MD and quantum chemistry findings on a model SOM system interacting with mineral surfaces and solvated metal ions.

Systematic dimensionality reduction for continuous-time quantum walks of interacting fermions

NASA Astrophysics Data System (ADS)

Izaac, J. A.; Wang, J. B.

2017-09-01

To extend the continuous-time quantum walk (CTQW) to simulate P distinguishable particles on a graph G composed of N vertices, the Hamiltonian of the system is expanded to act on an NP-dimensional Hilbert space, in effect, simulating the multiparticle CTQW on graph G via a single-particle CTQW propagating on the Cartesian graph product G□P. The properties of the Cartesian graph product have been well studied, and classical simulation of multiparticle CTQWs are common in the literature. However, the above approach is generally applied as is when simulating indistinguishable particles, with the particle statistics then applied to the propagated NP state vector to determine walker probabilities. We address the following question: How can we modify the underlying graph structure G□P in order to simulate multiple interacting fermionic CTQWs with a reduction in the size of the state space? In this paper, we present an algorithm for systematically removing "redundant" and forbidden quantum states from consideration, which provides a significant reduction in the effective dimension of the Hilbert space of the fermionic CTQW. As a result, as the number of interacting fermions in the system increases, the classical computational resources required no longer increases exponentially for fixed N .

Realistic finite temperature simulations of magnetic systems using quantum statistics

NASA Astrophysics Data System (ADS)

Bergqvist, Lars; Bergman, Anders

2018-01-01

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures compared to classical (Boltzmann) statistics normally used in these kind of simulations, while at higher temperatures the classical statistics are recovered. This corrected low-temperature description is reflected in both magnetization and the magnetic specific heat, the latter allowing for improved modeling of the magnetic contribution to free energies. A central property in the method is the magnon density of states at finite temperatures, and we have compared several different implementations for obtaining it. The method has no restrictions regarding chemical and magnetic order of the considered materials. This is demonstrated by applying the method to elemental ferromagnetic systems, including Fe and Ni, as well as Fe-Co random alloys and the ferrimagnetic system GdFe3.

High-density amorphous ice: A path-integral simulation

NASA Astrophysics Data System (ADS)

Herrero, Carlos P.; Ramírez, Rafael

2012-09-01

Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Quantum nuclear motion is found to affect several observable properties of the amorphous solid. At low temperature (T = 50 K) the molar volume of HDA ice is found to increase by 6%, and the intramolecular O-H distance rises by 1.4% due to quantum motion. Peaks in the radial distribution function of HDA ice are broadened with respect to their classical expectancy. The bulk modulus, B, is found to rise linearly with the pressure, with a slope ∂B/∂P = 7.1. Our results are compared with those derived earlier from classical and path-integral simulations of HDA ice. We discuss similarities and discrepancies with those earlier simulations.

Predicting absorption and dispersion in acoustics by direct simulation Monte Carlo: Quantum and classical models for molecular relaxation.

PubMed

Hanford, Amanda D; O'Connor, Patrick D; Anderson, James B; Long, Lyle N

2008-06-01

In the current study, real gas effects in the propagation of sound waves are simulated using the direct simulation Monte Carlo method for a wide range of frequencies. This particle method allows for treatment of acoustic phenomena at high Knudsen numbers, corresponding to low densities and a high ratio of the molecular mean free path to wavelength. Different methods to model the internal degrees of freedom of diatomic molecules and the exchange of translational, rotational and vibrational energies in collisions are employed in the current simulations of a diatomic gas. One of these methods is the fully classical rigid-rotor/harmonic-oscillator model for rotation and vibration. A second method takes into account the discrete quantum energy levels for vibration with the closely spaced rotational levels classically treated. This method gives a more realistic representation of the internal structure of diatomic and polyatomic molecules. Applications of these methods are investigated in diatomic nitrogen gas in order to study the propagation of sound and its attenuation and dispersion along with their dependence on temperature. With the direct simulation method, significant deviations from continuum predictions are also observed for high Knudsen number flows.

Fock space, symbolic algebra, and analytical solutions for small stochastic systems.

PubMed

Santos, Fernando A N; Gadêlha, Hermes; Gaffney, Eamonn A

2015-12-01

Randomness is ubiquitous in nature. From single-molecule biochemical reactions to macroscale biological systems, stochasticity permeates individual interactions and often regulates emergent properties of the system. While such systems are regularly studied from a modeling viewpoint using stochastic simulation algorithms, numerous potential analytical tools can be inherited from statistical and quantum physics, replacing randomness due to quantum fluctuations with low-copy-number stochasticity. Nevertheless, classical studies remained limited to the abstract level, demonstrating a more general applicability and equivalence between systems in physics and biology rather than exploiting the physics tools to study biological systems. Here the Fock space representation, used in quantum mechanics, is combined with the symbolic algebra of creation and annihilation operators to consider explicit solutions for the chemical master equations describing small, well-mixed, biochemical, or biological systems. This is illustrated with an exact solution for a Michaelis-Menten single enzyme interacting with limited substrate, including a consideration of very short time scales, which emphasizes when stiffness is present even for small copy numbers. Furthermore, we present a general matrix representation for Michaelis-Menten kinetics with an arbitrary number of enzymes and substrates that, following diagonalization, leads to the solution of this ubiquitous, nonlinear enzyme kinetics problem. For this, a flexible symbolic maple code is provided, demonstrating the prospective advantages of this framework compared to stochastic simulation algorithms. This further highlights the possibilities for analytically based studies of stochastic systems in biology and chemistry using tools from theoretical quantum physics.

Classical simulation of infinite-size quantum lattice systems in two spatial dimensions.

PubMed

Jordan, J; Orús, R; Vidal, G; Verstraete, F; Cirac, J I

2008-12-19

We present an algorithm to simulate two-dimensional quantum lattice systems in the thermodynamic limit. Our approach builds on the projected entangled-pair state algorithm for finite lattice systems [F. Verstraete and J. I. Cirac, arxiv:cond-mat/0407066] and the infinite time-evolving block decimation algorithm for infinite one-dimensional lattice systems [G. Vidal, Phys. Rev. Lett. 98, 070201 (2007)10.1103/PhysRevLett.98.070201]. The present algorithm allows for the computation of the ground state and the simulation of time evolution in infinite two-dimensional systems that are invariant under translations. We demonstrate its performance by obtaining the ground state of the quantum Ising model and analyzing its second order quantum phase transition.

Enstrophy Cascade in Decaying Two-Dimensional Quantum Turbulence

NASA Astrophysics Data System (ADS)

Reeves, Matthew T.; Billam, Thomas P.; Yu, Xiaoquan; Bradley, Ashton S.

2017-11-01

We report evidence for an enstrophy cascade in large-scale point-vortex simulations of decaying two-dimensional quantum turbulence. Devising a method to generate quantum vortex configurations with kinetic energy narrowly localized near a single length scale, the dynamics are found to be well characterized by a superfluid Reynolds number Res that depends only on the number of vortices and the initial kinetic energy scale. Under free evolution the vortices exhibit features of a classical enstrophy cascade, including a k-3 power-law kinetic energy spectrum, and constant enstrophy flux associated with inertial transport to small scales. Clear signatures of the cascade emerge for N ≳500 vortices. Simulating up to very large Reynolds numbers (N =32 768 vortices), additional features of the classical theory are observed: the Kraichnan-Batchelor constant is found to converge to C'≈1.6 , and the width of the k-3 range scales as Res1 /2 .

Simulating and assessing boson sampling experiments with phase-space representations

NASA Astrophysics Data System (ADS)

Opanchuk, Bogdan; Rosales-Zárate, Laura; Reid, Margaret D.; Drummond, Peter D.

2018-04-01

The search for new, application-specific quantum computers designed to outperform any classical computer is driven by the ending of Moore's law and the quantum advantages potentially obtainable. Photonic networks are promising examples, with experimental demonstrations and potential for obtaining a quantum computer to solve problems believed classically impossible. This introduces a challenge: how does one design or understand such photonic networks? One must be able to calculate observables using general methods capable of treating arbitrary inputs, dissipation, and noise. We develop complex phase-space software for simulating these photonic networks, and apply this to boson sampling experiments. Our techniques give sampling errors orders of magnitude lower than experimental correlation measurements for the same number of samples. We show that these techniques remove systematic errors in previous algorithms for estimating correlations, with large improvements in errors in some cases. In addition, we obtain a scalable channel-combination strategy for assessment of boson sampling devices.

Bounds on negativity for the success of quantum teleportation of qutrit-qubit system

NASA Astrophysics Data System (ADS)

K G, Paulson; Satyanarayana, S. V. M.

In the original protocol Bennet et.al., used maximally entangled pure states as quantum channel to teleport unknown states between distant observers with maximum fidelity. Noisy quantum channel can be used for imperfect teleportation. Both degree of entanglement and mixedness decide the success of teleportation in the case of mixed entangled quantum channel. . In one of our previous works, we discussed the existence of lower bound below which ,state is useless for quantum teleportation in the measure of entanglement for a fixed value of fidelity, and this lower bound decreases as rank increases for two-qubit system. We use negativity as the measure of entanglement. . In this work, we consider a qutrit-qubit system as quantum channel for teleportation, and study how the negativity and rank affect the teleportation fidelity for a class of states. We construct a new class of mixed entangled qutrit-qubit states as quantum channel, which is a convex sum of orthonormal maximally entangled and separable pure states. The classical limit of fidelity below which state is useless for quantum teleportation is fixed as 2/3. We numerically generate 30000 states and estimate the value of negativity below which each rank mixed state is useless for quantum teleportation. We also construct rank dependant boundary states by choosing appropriate eigen values, which act as upper bound for respective rank states.

Simultaneous classical communication and quantum key distribution using continuous variables*

NASA Astrophysics Data System (ADS)

Qi, Bing

2016-10-01

Presently, classical optical communication systems employing strong laser pulses and quantum key distribution (QKD) systems working at single-photon levels are very different communication modalities. Dedicated devices are commonly required to implement QKD. In this paper, we propose a scheme which allows classical communication and QKD to be implemented simultaneously using the same communication infrastructure. More specially, we propose a coherent communication scheme where both the bits for classical communication and the Gaussian distributed random numbers for QKD are encoded on the same weak coherent pulse and decoded by the same coherent receiver. Simulation results based on practical system parameters show that both deterministic classical communication with a bit error rate of 10-9 and secure key distribution could be achieved over tens of kilometers of single-mode fibers. It is conceivable that in the future coherent optical communication network, QKD will be operated in the background of classical communication at a minimal cost.

Quantum Simulation and Quantum Sensing with Ultracold Strontium

DTIC Science & Technology

2015-09-18

quantum Kapitza pendulum , a novel Floquet system which we are investigating using modulated optical lattices. We have proposed and are developing...another goal of our AFOSR YIP project. To this end, we have developed the first theoretical treatment of a lattice-based quantum Kapitza pendulum . We have...classical single-particle analogue of this phase occurs in a rigid pendulum with an oscillating support (known as a Kapitza pendu- lum [9]). To prepare for

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

PubMed Central

Zhan, Cheng; Lian, Cheng; Zhang, Yu; Thompson, Matthew W.; Xie, Yu; Wu, Jianzhong; Kent, Paul R. C.; Cummings, Peter T.; Wesolowski, David J.

2017-01-01

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage. PMID:28725531

Universality in quantum chaos and the one-parameter scaling theory.

PubMed

García-García, Antonio M; Wang, Jiao

2008-02-22

The one-parameter scaling theory is adapted to the context of quantum chaos. We define a generalized dimensionless conductance, g, semiclassically and then study Anderson localization corrections by renormalization group techniques. This analysis permits a characterization of the universality classes associated to a metal (g-->infinity), an insulator (g-->0), and the metal-insulator transition (g-->g(c)) in quantum chaos provided that the classical phase space is not mixed. According to our results the universality class related to the metallic limit includes all the systems in which the Bohigas-Giannoni-Schmit conjecture holds but automatically excludes those in which dynamical localization effects are important. The universality class related to the metal-insulator transition is characterized by classical superdiffusion or a fractal spectrum in low dimensions (d < or = 2). Several examples are discussed in detail.

Quantum phases with differing computational power.

PubMed

Cui, Jian; Gu, Mile; Kwek, Leong Chuan; Santos, Marcelo França; Fan, Heng; Vedral, Vlatko

2012-05-01

The observation that concepts from quantum information has generated many alternative indicators of quantum phase transitions hints that quantum phase transitions possess operational significance with respect to the processing of quantum information. Yet, studies on whether such transitions lead to quantum phases that differ in their capacity to process information remain limited. Here we show that there exist quantum phase transitions that cause a distinct qualitative change in our ability to simulate certain quantum systems under perturbation of an external field by local operations and classical communication. In particular, we show that in certain quantum phases of the XY model, adiabatic perturbations of the external magnetic field can be simulated by local spin operations, whereas the resulting effect within other phases results in coherent non-local interactions. We discuss the potential implications to adiabatic quantum computation, where a computational advantage exists only when adiabatic perturbation results in coherent multi-body interactions.

Probability Simulations by Non-Lipschitz Chaos

NASA Technical Reports Server (NTRS)

Zak, Michail

1996-01-01

It has been demonstrated that classical probabilities, and in particular, probabilistic Turing machine, can be simulated by combining chaos and non-Lipschitz dynamics, without utilization of any man-made devices. Self-organizing properties of systems coupling simulated and calculated probabilities and their link to quantum computations are discussed.

Software-defined Quantum Networking Ecosystem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Humble, Travis S.; Sadlier, Ronald

The software enables a user to perform modeling and simulation of software-defined quantum networks. The software addresses the problem of how to synchronize transmission of quantum and classical signals through multi-node networks and to demonstrate quantum information protocols such as quantum teleportation. The software approaches this problem by generating a graphical model of the underlying network and attributing properties to each node and link in the graph. The graphical model is then simulated using a combination of discrete-event simulators to calculate the expected state of each node and link in the graph at a future time. A user interacts withmore » the software by providing an initial network model and instantiating methods for the nodes to transmit information with each other. This includes writing application scripts in python that make use of the software library interfaces. A user then initiates the application scripts, which invokes the software simulation. The user then uses the built-in diagnostic tools to query the state of the simulation and to collect statistics on synchronization.« less

Evolution of Plasmonic Metamolecule Modes in the Quantum Tunneling Regime.

PubMed

Scholl, Jonathan A; Garcia-Etxarri, Aitzol; Aguirregabiria, Garikoitz; Esteban, Ruben; Narayan, Tarun C; Koh, Ai Leen; Aizpurua, Javier; Dionne, Jennifer A

2016-01-26

Plasmonic multinanoparticle systems exhibit collective electric and magnetic resonances that are fundamental for the development of state-of-the-art optical nanoantennas, metamaterials, and surface-enhanced spectroscopy substrates. While electric dipolar modes have been investigated in both the classical and quantum realm, little attention has been given to magnetic and other "dark" modes at the smallest dimensions. Here, we study the collective electric, magnetic, and dark modes of colloidally synthesized silver nanosphere trimers with varying interparticle separation using scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy (EELS). This technique enables direct visualization and spatially selective excitation of individual trimers, as well as manipulation of the interparticle distance into the subnanometer regime with the electron beam. Our experiments reveal that bonding electric and magnetic modes are significantly impacted by quantum effects, exhibiting a relative blueshift and reduced EELS amplitude compared to classical predictions. In contrast, the trimer's electric dark mode is not affected by quantum tunneling for even Ångström-scale interparticle separations. We employ a quantum-corrected model to simulate the effect of electron tunneling in the trimer which shows excellent agreement with experimental results. This understanding of classical and quantum-influenced hybridized modes may impact the development of future quantum plasmonic materials and devices, including Fano-like molecular sensors and quantum metamaterials.

Efficient Multi-Dimensional Simulation of Quantum Confinement Effects in Advanced MOS Devices

NASA Technical Reports Server (NTRS)

Biegel, Bryan A.; Ancona, Mario G.; Rafferty, Conor S.; Yu, Zhiping

2000-01-01

We investigate the density-gradient (DG) transport model for efficient multi-dimensional simulation of quantum confinement effects in advanced MOS devices. The formulation of the DG model is described as a quantum correction ot the classical drift-diffusion model. Quantum confinement effects are shown to be significant in sub-100nm MOSFETs. In thin-oxide MOS capacitors, quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects may reduce gate capacitance by 25% or more. As a result, the inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements for oxide thickness down to 2 nm. Significant quantum corrections also occur in the I-V characteristics of short-channel (30 to 100 nm) n-MOSFETs, with current drive reduced by up to 70%. This effect is shown to result from reduced inversion charge due to quantum confinement of electrons in the channel. Also, subthreshold slope is degraded by 15 to 20 mV/decade with the inclusion of quantum effects via the density-gradient model, and short channel effects (in particular, drain-induced barrier lowering) are noticeably increased.

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

NASA Astrophysics Data System (ADS)

Ma, Q.

2015-12-01

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Scalable quantum computation scheme based on quantum-actuated nuclear-spin decoherence-free qubits

NASA Astrophysics Data System (ADS)

Dong, Lihong; Rong, Xing; Geng, Jianpei; Shi, Fazhan; Li, Zhaokai; Duan, Changkui; Du, Jiangfeng

2017-11-01

We propose a novel theoretical scheme of quantum computation. Nuclear spin pairs are utilized to encode decoherence-free (DF) qubits. A nitrogen-vacancy center serves as a quantum actuator to initialize, readout, and quantum control the DF qubits. The realization of CNOT gates between two DF qubits are also presented. Numerical simulations show high fidelities of all these processes. Additionally, we discuss the potential of scalability. Our scheme reduces the challenge of classical interfaces from controlling and observing complex quantum systems down to a simple quantum actuator. It also provides a novel way to handle complex quantum systems.

Genuine quantum correlations in quantum many-body systems: a review of recent progress

NASA Astrophysics Data System (ADS)

De Chiara, Gabriele; Sanpera, Anna

2018-07-01

Quantum information theory has considerably helped in the understanding of quantum many-body systems. The role of quantum correlations and in particular, bipartite entanglement, has become crucial to characterise, classify and simulate quantum many body systems. Furthermore, the scaling of entanglement has inspired modifications to numerical techniques for the simulation of many-body systems leading to the, now established, area of tensor networks. However, the notions and methods brought by quantum information do not end with bipartite entanglement. There are other forms of correlations embedded in the ground, excited and thermal states of quantum many-body systems that also need to be explored and might be utilised as potential resources for quantum technologies. The aim of this work is to review the most recent developments regarding correlations in quantum many-body systems focussing on multipartite entanglement, quantum nonlocality, quantum discord, mutual information but also other non classical measures of correlations based on quantum coherence. Moreover, we also discuss applications of quantum metrology in quantum many-body systems.

Quantum Bayesian networks with application to games displaying Parrondo's paradox

NASA Astrophysics Data System (ADS)

Pejic, Michael

Bayesian networks and their accompanying graphical models are widely used for prediction and analysis across many disciplines. We will reformulate these in terms of linear maps. This reformulation will suggest a natural extension, which we will show is equivalent to standard textbook quantum mechanics. Therefore, this extension will be termed quantum. However, the term quantum should not be taken to imply this extension is necessarily only of utility in situations traditionally thought of as in the domain of quantum mechanics. In principle, it may be employed in any modelling situation, say forecasting the weather or the stock market---it is up to experiment to determine if this extension is useful in practice. Even restricting to the domain of quantum mechanics, with this new formulation the advantages of Bayesian networks can be maintained for models incorporating quantum and mixed classical-quantum behavior. The use of these will be illustrated by various basic examples. Parrondo's paradox refers to the situation where two, multi-round games with a fixed winning criteria, both with probability greater than one-half for one player to win, are combined. Using a possibly biased coin to determine the rule to employ for each round, paradoxically, the previously losing player now wins the combined game with probabilitygreater than one-half. Using the extended Bayesian networks, we will formulate and analyze classical observed, classical hidden, and quantum versions of a game that displays this paradox, finding bounds for the discrepancy from naive expectations for the occurrence of the paradox. A quantum paradox inspired by Parrondo's paradox will also be analyzed. We will prove a bound for the discrepancy from naive expectations for this paradox as well. Games involving quantum walks that achieve this bound will be presented.

Classical simulation of quantum many-body systems

NASA Astrophysics Data System (ADS)

Huang, Yichen

Classical simulation of quantum many-body systems is in general a challenging problem for the simple reason that the dimension of the Hilbert space grows exponentially with the system size. In particular, merely encoding a generic quantum many-body state requires an exponential number of bits. However, condensed matter physicists are mostly interested in local Hamiltonians and especially their ground states, which are highly non-generic. Thus, we might hope that at least some physical systems allow efficient classical simulation. Starting with one-dimensional (1D) quantum systems (i.e., the simplest nontrivial case), the first basic question is: Which classes of states have efficient classical representations? It turns out that this question is quantitatively related to the amount of entanglement in the state, for states with "little entanglement'' are well approximated by matrix product states (a data structure that can be manipulated efficiently on a classical computer). At a technical level, the mathematical notion for "little entanglement'' is area law, which has been proved for unique ground states in 1D gapped systems. We establish an area law for constant-fold degenerate ground states in 1D gapped systems and thus explain the effectiveness of matrix-product-state methods in (e.g.) symmetry breaking phases. This result might not be intuitively trivial as degenerate ground states in gapped systems can be long-range correlated. Suppose an efficient classical representation exists. How can one find it efficiently? The density matrix renormalization group is the leading numerical method for computing ground states in 1D quantum systems. However, it is a heuristic algorithm and the possibility that it may fail in some cases cannot be completely ruled out. Recently, a provably efficient variant of the density matrix renormalization group has been developed for frustration-free 1D gapped systems. We generalize this algorithm to all (i.e., possibly frustrated) 1D gapped systems. Note that the ground-state energy of 1D gapless Hamiltonians is computationally intractable even in the presence of translational invariance. It is tempting to extend methods and tools in 1D to two and higher dimensions (2+D), e.g., matrix product states are generalized to tensor network states. Since an area law for entanglement (if formulated properly) implies efficient matrix product state representations in 1D, an interesting question is whether a similar implication holds in 2+D. Roughly speaking, we show that an area law for entanglement (in any reasonable formulation) does not always imply efficient tensor network representations of the ground states of 2+D local Hamiltonians even in the presence of translational invariance. It should be emphasized that this result does not contradict with the common sense that in practice quantum states with more entanglement usually require more space to be stored classically; rather, it demonstrates that the relationship between entanglement and efficient classical representations is still far from being well understood. Excited eigenstates participate in the dynamics of quantum systems and are particularly relevant to the phenomenon of many-body localization (absence of transport at finite temperature in strongly correlated systems). We study the entanglement of excited eigenstates in random spin chains and expect that its singularities coincide with dynamical quantum phase transitions. This expectation is confirmed in the disordered quantum Ising chain using both analytical and numerical methods. Finally, we study the problem of generating ground states (possibly with topological order) in 1D gapped systems using quantum circuits. This is an interesting problem both in theory and in practice. It not only characterizes the essential difference between the entanglement patterns that give rise to trivial and nontrivial topological order, but also quantifies the difficulty of preparing quantum states with a quantum computer (in experiments).

Quantum dynamical simulation of the scattering of Ar from a frozen LiF(100) surface based on a first principles interaction potential

DOE Office of Scientific and Technical Information (OSTI.GOV)

Azuri, Asaf; Pollak, Eli, E-mail: eli.pollak@weizmann.ac.il

2015-07-07

In-plane two and three dimensional diffraction patterns are computed for the vertical scattering of an Ar atom from a frozen LiF(100) surface. Suitable collimation of the incoming wavepacket serves to reveal the quantum mechanical diffraction. The interaction potential is based on a fit to an ab initio potential calculated using density functional theory with dispersion corrections. Due to the potential coupling found between the two horizontal surface directions, there are noticeable differences between the quantum angular distributions computed for two and three dimensional scattering. The quantum results are compared to analogous classical Wigner computations on the same surface and withmore » the same conditions. The classical dynamics largely provides the envelope for the quantum diffractive scattering. The classical results also show that the corrugation along the [110] direction of the surface is smaller than along the [100] direction, in qualitative agreement with experimental observations of unimodal and bimodal scattering for the [110] and [100] directions, respectively.« less

Quantum theory of multiscale coarse-graining.

PubMed

Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

2018-03-14

Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

Autonomous rotor heat engine

NASA Astrophysics Data System (ADS)

Roulet, Alexandre; Nimmrichter, Stefan; Arrazola, Juan Miguel; Seah, Stella; Scarani, Valerio

2017-06-01

The triumph of heat engines is their ability to convert the disordered energy of thermal sources into useful mechanical motion. In recent years, much effort has been devoted to generalizing thermodynamic notions to the quantum regime, partly motivated by the promise of surpassing classical heat engines. Here, we instead adopt a bottom-up approach: we propose a realistic autonomous heat engine that can serve as a test bed for quantum effects in the context of thermodynamics. Our model draws inspiration from actual piston engines and is built from closed-system Hamiltonians and weak bath coupling terms. We analytically derive the performance of the engine in the classical regime via a set of nonlinear Langevin equations. In the quantum case, we perform numerical simulations of the master equation. Finally, we perform a dynamic and thermodynamic analysis of the engine's behavior for several parameter regimes in both the classical and quantum case and find that the latter exhibits a consistently lower efficiency due to additional noise.

Excess electrons in methanol clusters: Beyond the one-electron picture

NASA Astrophysics Data System (ADS)

Pohl, Gábor; Mones, Letif; Turi, László

2016-10-01

We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, ("separators=" CH 3 OH ) n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

Excess electrons in methanol clusters: Beyond the one-electron picture.

PubMed

Pohl, Gábor; Mones, Letif; Turi, László

2016-10-28

We performed a series of comparative quantum chemical calculations on various size negatively charged methanol clusters, CH 3 OH n - . The clusters are examined in their optimized geometries (n = 2-4), and in geometries taken from mixed quantum-classical molecular dynamics simulations at finite temperature (n = 2-128). These latter structures model potential electron binding sites in methanol clusters and in bulk methanol. In particular, we compute the vertical detachment energy (VDE) of an excess electron from increasing size methanol cluster anions using quantum chemical computations at various levels of theory including a one-electron pseudopotential model, several density functional theory (DFT) based methods, MP2 and coupled-cluster CCSD(T) calculations. The results suggest that at least four methanol molecules are needed to bind an excess electron on a hydrogen bonded methanol chain in a dipole bound state. Larger methanol clusters are able to form stronger interactions with an excess electron. The two simulated excess electron binding motifs in methanol clusters, interior and surface states, correlate well with distinct, experimentally found VDE tendencies with size. Interior states in a solvent cavity are stabilized significantly stronger than electron states on cluster surfaces. Although we find that all the examined quantum chemistry methods more or less overestimate the strength of the experimental excess electron stabilization, MP2, LC-BLYP, and BHandHLYP methods with diffuse basis sets provide a significantly better estimate of the VDE than traditional DFT methods (BLYP, B3LYP, X3LYP, PBE0). A comparison to the better performing many electron methods indicates that the examined one-electron pseudopotential can be reasonably used in simulations for systems of larger size.

Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih

NASA Astrophysics Data System (ADS)

Shi, L.; Skinner, J. L.

2015-07-01

OH-stretch inelastic incoherent neutron scattering (IINS) has been measured to determine the vibrational density of states (VDOS) in the OH-stretch region for liquid water, supercooled water, and ice Ih, providing complementary information to IR and Raman spectroscopies about hydrogen bonding in these phases. In this work, we extend the combined electronic-structure/molecular-dynamics (ES/MD) method, originally developed by Skinner and co-workers to simulate OH-stretch IR and Raman spectra, to the calculation of IINS spectra with small k values. The agreement between theory and experiment in the limit k → 0 is reasonable, further validating the reliability of the ES/MD method in simulating OH-stretch spectroscopy in condensed phases. The connections and differences between IINS and IR spectra are analyzed to illustrate the advantages of IINS over IR in estimating the OH-stretch VDOS.

Quantum Graphical Models and Belief Propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leifer, M.S.; Perimeter Institute for Theoretical Physics, 31 Caroline Street North, Waterloo Ont., N2L 2Y5; Poulin, D.

Belief Propagation algorithms acting on Graphical Models of classical probability distributions, such as Markov Networks, Factor Graphs and Bayesian Networks, are amongst the most powerful known methods for deriving probabilistic inferences amongst large numbers of random variables. This paper presents a generalization of these concepts and methods to the quantum case, based on the idea that quantum theory can be thought of as a noncommutative, operator-valued, generalization of classical probability theory. Some novel characterizations of quantum conditional independence are derived, and definitions of Quantum n-Bifactor Networks, Markov Networks, Factor Graphs and Bayesian Networks are proposed. The structure of Quantum Markovmore » Networks is investigated and some partial characterization results are obtained, along the lines of the Hammersley-Clifford theorem. A Quantum Belief Propagation algorithm is presented and is shown to converge on 1-Bifactor Networks and Markov Networks when the underlying graph is a tree. The use of Quantum Belief Propagation as a heuristic algorithm in cases where it is not known to converge is discussed. Applications to decoding quantum error correcting codes and to the simulation of many-body quantum systems are described.« less

Two-state semiconductor laser self-mixing velocimetry exploiting coupled quantum-dot emission-states: experiment, simulation and theory

PubMed Central

Gioannini, Mariangela; Dommermuth, Marius; Drzewietzki, Lukas; Krestnikov, Igor; Livshits, Daniil; Krakowski, Michel; Breuer, Stefan

2014-01-01

We exploit the coupled emission-states of a single-chip semiconductor InAs/GaAs quantum-dot laser emitting simultaneously on ground-state (λGS = 1245 nm) and excited-state (λES = 1175 nm) to demonstrate coupled-two-state self-mixing velocimetry for a moving diffuse reflector. A 13 Hz-narrow Doppler beat frequency signal at 317 Hz is obtained for a reflector velocity of 3 mm/s, which exemplifies a 66-fold improvement in width as compared to single-wavelength self-mixing velocimetry. Simulation results reveal the physical origin of this signal, the coupling of excited-state and ground-state photons via the carriers, which is unique for quantum-dot lasers and reproduce the experimental results with excellent agreement. PMID:25321809

Quantum memristors

DOE PAGES

Pfeiffer, P.; Egusquiza, I. L.; Di Ventra, M.; ...

2016-07-06

Technology based on memristors, resistors with memory whose resistance depends on the history of the crossing charges, has lately enhanced the classical paradigm of computation with neuromorphic architectures. However, in contrast to the known quantized models of passive circuit elements, such as inductors, capacitors or resistors, the design and realization of a quantum memristor is still missing. Here, we introduce the concept of a quantum memristor as a quantum dissipative device, whose decoherence mechanism is controlled by a continuous-measurement feedback scheme, which accounts for the memory. Indeed, we provide numerical simulations showing that memory effects actually persist in the quantummore » regime. Our quantization method, specifically designed for superconducting circuits, may be extended to other quantum platforms, allowing for memristor-type constructions in different quantum technologies. As a result, the proposed quantum memristor is then a building block for neuromorphic quantum computation and quantum simulations of non-Markovian systems.« less

Identification of Langmuir wave turbulence-supercontinuum transition by application of von Neumann entropy

NASA Astrophysics Data System (ADS)

Kawamori, Eiichirou

2017-09-01

A transition from Langmuir wave turbulence (LWT) to coherent Langmuir wave supercontinuum (LWSC) is identified in one-dimensional particle-in-cell simulations as the emergence of a broad frequency band showing significant temporal coherence of a wave field accompanied by a decrease in the von Neumann entropy of classical wave fields. The concept of the von Neumann entropy is utilized for evaluation of the phase-randomizing degree of the classical wave fields, together with introduction of the density matrix of the wave fields. The transition from LWT to LWSC takes place when the energy per one plasmon (one wave quantum) exceeds a certain threshold. The coherent nature, which Langmuir wave systems acquire through the transition, is created by four wave mixings of the plasmons. The emergence of temporal coherence and the decrease in the phase randomization are considered as the development of long-range order and spontaneous symmetry breaking, respectively, indicating that the LWT-LWSC transition is a second order phase transition phenomenon.

Path integral Monte Carlo simulations of H2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials

NASA Astrophysics Data System (ADS)

Lindoy, Lachlan P.; Kolmann, Stephen J.; D'Arcy, Jordan H.; Crittenden, Deborah L.; Jordan, Meredith J. T.

2015-11-01

Finite temperature quantum and anharmonic effects are studied in H2-Li+-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H2. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H2 molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔUads, and enthalpy, ΔHads, for H2 adsorption onto Li+-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H2-Li+-benzene are the "helicopter" and "ferris wheel" H2 rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔUads and ΔHads are -13.3 ± 0.1 and -14.5 ± 0.1 kJ mol-1, respectively.

Simulations of "tunnelling of the 3rd kind"

NASA Astrophysics Data System (ADS)

Mou, Zong-Gang; Saffin, Paul M.; Tognarelli, Paul; Tranberg, Anders

2017-07-01

We consider the phenomenon of "tunnelling of the 3rd kind" [1], whereby a magnetic field may traverse a classically impenetrable barrier by pair creation of unimpeded quantum fermions. These propagate through the barrier and generate a magnetic field on the other side. We study this numerically using quantum fermions coupled to a classical Higgs-gauge system, where we set up a magnetic field outside a box shielded by two superconducting barriers. We examine the magnitude of the internal magnetic field, and find agreement with existing perturbative results within a factor of two.

Classical Information Storage in an n-Level Quantum System

NASA Astrophysics Data System (ADS)

Frenkel, Péter E.; Weiner, Mihály

2015-12-01

A game is played by a team of two—say Alice and Bob—in which the value of a random variable x is revealed to Alice only, who cannot freely communicate with Bob. Instead, she is given a quantum n-level system, respectively a classical n-state system, which she can put in possession of Bob in any state she wishes. We evaluate how successfully they managed to store and recover the value of x by requiring Bob to specify a value z and giving a reward of value f ( x, z) to the team. We show that whatever the probability distribution of x and the reward function f are, when using a quantum n-level system, the maximum expected reward obtainable with the best possible team strategy is equal to that obtainable with the use of a classical n-state system. The proof relies on mixed discriminants of positive matrices and—perhaps surprisingly—an application of the Supply-Demand Theorem for bipartite graphs. As a corollary, we get an infinite set of new, dimension dependent inequalities regarding positive operator valued measures and density operators on complex n-space. As a further corollary, we see that the greatest value, with respect to a given distribution of x, of the mutual information I ( x; z) that is obtainable using an n-level quantum system equals the analogous maximum for a classical n-state system.

Least significant qubit algorithm for quantum images

NASA Astrophysics Data System (ADS)

Sang, Jianzhi; Wang, Shen; Li, Qiong

2016-11-01

To study the feasibility of the classical image least significant bit (LSB) information hiding algorithm on quantum computer, a least significant qubit (LSQb) information hiding algorithm of quantum image is proposed. In this paper, we focus on a novel quantum representation for color digital images (NCQI). Firstly, by designing the three qubits comparator and unitary operators, the reasonability and feasibility of LSQb based on NCQI are presented. Then, the concrete LSQb information hiding algorithm is proposed, which can realize the aim of embedding the secret qubits into the least significant qubits of RGB channels of quantum cover image. Quantum circuit of the LSQb information hiding algorithm is also illustrated. Furthermore, the secrets extracting algorithm and circuit are illustrated through utilizing control-swap gates. The two merits of our algorithm are: (1) it is absolutely blind and (2) when extracting secret binary qubits, it does not need any quantum measurement operation or any other help from classical computer. Finally, simulation and comparative analysis show the performance of our algorithm.

Optimal quantum observables

NASA Astrophysics Data System (ADS)

Haapasalo, Erkka; Pellonpää, Juha-Pekka

2017-12-01

Various forms of optimality for quantum observables described as normalized positive-operator-valued measures (POVMs) are studied in this paper. We give characterizations for observables that determine the values of the measured quantity with probabilistic certainty or a state of the system before or after the measurement. We investigate observables that are free from noise caused by classical post-processing, mixing, or pre-processing of quantum nature. Especially, a complete characterization of pre-processing and post-processing clean observables is given, and necessary and sufficient conditions are imposed on informationally complete POVMs within the set of pure states. We also discuss joint and sequential measurements of optimal quantum observables.

Quantum optical emulation of molecular vibronic spectroscopy using a trapped-ion device.

PubMed

Shen, Yangchao; Lu, Yao; Zhang, Kuan; Zhang, Junhua; Zhang, Shuaining; Huh, Joonsuk; Kim, Kihwan

2018-01-28

Molecules are one of the most demanding quantum systems to be simulated by quantum computers due to their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed that a multi-photon network with a Gaussian input state can simulate a molecular spectroscopic process. Here, we present the first quantum device that generates a molecular spectroscopic signal with the phonons in a trapped ion system, using SO 2 as an example. In order to perform reliable Gaussian sampling, we develop the essential experimental technology with phonons, which includes the phase-coherent manipulation of displacement, squeezing, and rotation operations with multiple modes in a single realization. The required quantum optical operations are implemented through Raman laser beams. The molecular spectroscopic signal is reconstructed from the collective projection measurements for the two-phonon-mode. Our experimental demonstration will pave the way to large-scale molecular quantum simulations, which are classically intractable, but would be easily verifiable by real molecular spectroscopy.

Simulation of n-qubit quantum systems. V. Quantum measurements

NASA Astrophysics Data System (ADS)

Radtke, T.; Fritzsche, S.

2010-02-01

The FEYNMAN program has been developed during the last years to support case studies on the dynamics and entanglement of n-qubit quantum registers. Apart from basic transformations and (gate) operations, it currently supports a good number of separability criteria and entanglement measures, quantum channels as well as the parametrizations of various frequently applied objects in quantum information theory, such as (pure and mixed) quantum states, hermitian and unitary matrices or classical probability distributions. With the present update of the FEYNMAN program, we provide a simple access to (the simulation of) quantum measurements. This includes not only the widely-applied projective measurements upon the eigenspaces of some given operator but also single-qubit measurements in various pre- and user-defined bases as well as the support for two-qubit Bell measurements. In addition, we help perform generalized and POVM measurements. Knowing the importance of measurements for many quantum information protocols, e.g., one-way computing, we hope that this update makes the FEYNMAN code an attractive and versatile tool for both, research and education. New version program summaryProgram title: FEYNMAN Catalogue identifier: ADWE_v5_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWE_v5_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 27 210 No. of bytes in distributed program, including test data, etc.: 1 960 471 Distribution format: tar.gz Programming language: Maple 12 Computer: Any computer with Maple software installed Operating system: Any system that supports Maple; the program has been tested under Microsoft Windows XP and Linux Classification: 4.15 Catalogue identifier of previous version: ADWE_v4_0 Journal reference of previous version: Comput. Phys. Commun. 179 (2008) 647 Does the new version supersede the previous version?: Yes Nature of problem: During the last decade, the field of quantum information science has largely contributed to our understanding of quantum mechanics, and has provided also new and efficient protocols that are used on quantum entanglement. To further analyze the amount and transfer of entanglement in n-qubit quantum protocols, symbolic and numerical simulations need to be handled efficiently. Solution method: Using the computer algebra system Maple, we developed a set of procedures in order to support the definition, manipulation and analysis of n-qubit quantum registers. These procedures also help to deal with (unitary) logic gates and (nonunitary) quantum operations and measurements that act upon the quantum registers. All commands are organized in a hierarchical order and can be used interactively in order to simulate and analyze the evolution of n-qubit quantum systems, both in ideal and noisy quantum circuits. Reasons for new version: Until the present, the FEYNMAN program supported the basic data structures and operations of n-qubit quantum registers [1], a good number of separability and entanglement measures [2], quantum operations (noisy channels) [3] as well as the parametrizations of various frequently applied objects, such as (pure and mixed) quantum states, hermitian and unitary matrices or classical probability distributions [4]. With the current extension, we here add all necessary features to simulate quantum measurements, including the projective measurements in various single-qubit and the two-qubit Bell basis, and POVM measurements. Together with the previously implemented functionality, this greatly enhances the possibilities of analyzing quantum information protocols in which measurements play a central role, e.g., one-way computation. Running time: Most commands require ⩽10 seconds of processor time on a Pentium 4 processor with ⩾2 GHz RAM or newer, if they work with quantum registers with five or less qubits. Moreover, about 5-20 MB of working memory is typically needed (in addition to the memory for the Maple environment itself). However, especially when working with symbolic expressions, the requirements on the CPU time and memory critically depend on the size of the quantum registers owing to the exponential growth of the dimension of the associated Hilbert space. For example, complex (symbolic) noise models, i.e. with several Kraus operators, may result in very large expressions that dramatically slow down the evaluation of e.g. distance measures or the final-state entropy, etc. In these cases, Maple's assume facility sometimes helps to reduce the complexity of the symbolic expressions, but more often than not only a numerical evaluation is feasible. Since the various commands can be applied to quite different scenarios, no general scaling rule can be given for the CPU time or the request of memory. References:[1] T. Radtke, S. Fritzsche, Comput. Phys. Commun. 173 (2005) 91.[2] T. Radtke, S. Fritzsche, Comput. Phys. Commun. 175 (2006) 145.[3] T. Radtke, S. Fritzsche, Comput. Phys. Commun. 176 (2007) 617.[4] T. Radtke, S. Fritzsche, Comput. Phys. Commun. 179 (2008) 647.

Two-photon quantum walk in a multimode fiber

PubMed Central

Defienne, Hugo; Barbieri, Marco; Walmsley, Ian A.; Smith, Brian J.; Gigan, Sylvain

2016-01-01

Multiphoton propagation in connected structures—a quantum walk—offers the potential of simulating complex physical systems and provides a route to universal quantum computation. Increasing the complexity of quantum photonic networks where the walk occurs is essential for many applications. We implement a quantum walk of indistinguishable photon pairs in a multimode fiber supporting 380 modes. Using wavefront shaping, we control the propagation of the two-photon state through the fiber in which all modes are coupled. Excitation of arbitrary output modes of the system is realized by controlling classical and quantum interferences. This report demonstrates a highly multimode platform for multiphoton interference experiments and provides a powerful method to program a general high-dimensional multiport optical circuit. This work paves the way for the next generation of photonic devices for quantum simulation, computing, and communication. PMID:27152325

Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory.

PubMed

Gao, J

2016-01-01

Path-integral free energy perturbation (PI-FEP) theory is presented to directly determine the ratio of quantum mechanical partition functions of different isotopologs in a single simulation. Furthermore, a double averaging strategy is used to carry out the practical simulation, separating the quantum mechanical path integral exactly into two separate calculations, one corresponding to a classical molecular dynamics simulation of the centroid coordinates, and another involving free-particle path-integral sampling over the classical, centroid positions. An integrated centroid path-integral free energy perturbation and umbrella sampling (PI-FEP/UM, or simply, PI-FEP) method along with bisection sampling was summarized, which provides an accurate and fast convergent method for computing kinetic isotope effects for chemical reactions in solution and in enzymes. The PI-FEP method is illustrated by a number of applications, to highlight the computational precision and accuracy, the rule of geometrical mean in kinetic isotope effects, enhanced nuclear quantum effects in enzyme catalysis, and protein dynamics on temperature dependence of kinetic isotope effects. © 2016 Elsevier Inc. All rights reserved.

Quantum diffusion of H/D on Ni(111)—A partially adiabatic centroid MD study

NASA Astrophysics Data System (ADS)

Hopkinson, A. R.; Probert, M. I. J.

2018-03-01

We present the results of a theoretical study of H/D diffusion on a Ni(111) surface at a range of temperatures, from 250 K to 75 K. The diffusion is studied using both classical molecular dynamics and the partially adiabatic centroid molecular dynamics method. The calculations are performed with the hydrogen (or deuterium) moving in 3D across a static nickel surface using a novel Fourier interpolated potential energy surface which has been parameterized to density functional theory calculations. The results of the classical simulations are that the calculated diffusion coefficients are far too small and with too large a variation with temperature compared with experiment. By contrast, the quantum simulations are in much better agreement with experiment and show that quantum effects in the diffusion of hydrogen are significant at all temperatures studied. There is also a crossover to a quantum-dominated diffusive regime for temperatures below ˜150 K for hydrogen and ˜85 K for deuterium. The quantum diffusion coefficients are found to accurately reproduce the spread in values with temperature, but with an absolute value that is a little high compared with experiment.

Statistical benchmark for BosonSampling

NASA Astrophysics Data System (ADS)

Walschaers, Mattia; Kuipers, Jack; Urbina, Juan-Diego; Mayer, Klaus; Tichy, Malte Christopher; Richter, Klaus; Buchleitner, Andreas

2016-03-01

Boson samplers—set-ups that generate complex many-particle output states through the transmission of elementary many-particle input states across a multitude of mutually coupled modes—promise the efficient quantum simulation of a classically intractable computational task, and challenge the extended Church-Turing thesis, one of the fundamental dogmas of computer science. However, as in all experimental quantum simulations of truly complex systems, one crucial problem remains: how to certify that a given experimental measurement record unambiguously results from enforcing the claimed dynamics, on bosons, fermions or distinguishable particles? Here we offer a statistical solution to the certification problem, identifying an unambiguous statistical signature of many-body quantum interference upon transmission across a multimode, random scattering device. We show that statistical analysis of only partial information on the output state allows to characterise the imparted dynamics through particle type-specific features of the emerging interference patterns. The relevant statistical quantifiers are classically computable, define a falsifiable benchmark for BosonSampling, and reveal distinctive features of many-particle quantum dynamics, which go much beyond mere bunching or anti-bunching effects.

Quantum annealing for the number-partitioning problem using a tunable spin glass of ions

PubMed Central

Graß, Tobias; Raventós, David; Juliá-Díaz, Bruno; Gogolin, Christian; Lewenstein, Maciej

2016-01-01

Exploiting quantum properties to outperform classical ways of information processing is an outstanding goal of modern physics. A promising route is quantum simulation, which aims at implementing relevant and computationally hard problems in controllable quantum systems. Here we demonstrate that in a trapped ion setup, with present day technology, it is possible to realize a spin model of the Mattis-type that exhibits spin glass phases. Our method produces the glassy behaviour without the need for any disorder potential, just by controlling the detuning of the spin-phonon coupling. Applying a transverse field, the system can be used to benchmark quantum annealing strategies which aim at reaching the ground state of the spin glass starting from the paramagnetic phase. In the vicinity of a phonon resonance, the problem maps onto number partitioning, and instances which are difficult to address classically can be implemented. PMID:27230802

Experimental scattershot boson sampling

PubMed Central

Bentivegna, Marco; Spagnolo, Nicolò; Vitelli, Chiara; Flamini, Fulvio; Viggianiello, Niko; Latmiral, Ludovico; Mataloni, Paolo; Brod, Daniel J.; Galvão, Ernesto F.; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto; Sciarrino, Fabio

2015-01-01

Boson sampling is a computational task strongly believed to be hard for classical computers, but efficiently solvable by orchestrated bosonic interference in a specialized quantum computer. Current experimental schemes, however, are still insufficient for a convincing demonstration of the advantage of quantum over classical computation. A new variation of this task, scattershot boson sampling, leads to an exponential increase in speed of the quantum device, using a larger number of photon sources based on parametric down-conversion. This is achieved by having multiple heralded single photons being sent, shot by shot, into different random input ports of the interferometer. We report the first scattershot boson sampling experiments, where six different photon-pair sources are coupled to integrated photonic circuits. We use recently proposed statistical tools to analyze our experimental data, providing strong evidence that our photonic quantum simulator works as expected. This approach represents an important leap toward a convincing experimental demonstration of the quantum computational supremacy. PMID:26601164

Experimental scattershot boson sampling.

PubMed

Bentivegna, Marco; Spagnolo, Nicolò; Vitelli, Chiara; Flamini, Fulvio; Viggianiello, Niko; Latmiral, Ludovico; Mataloni, Paolo; Brod, Daniel J; Galvão, Ernesto F; Crespi, Andrea; Ramponi, Roberta; Osellame, Roberto; Sciarrino, Fabio

2015-04-01

Boson sampling is a computational task strongly believed to be hard for classical computers, but efficiently solvable by orchestrated bosonic interference in a specialized quantum computer. Current experimental schemes, however, are still insufficient for a convincing demonstration of the advantage of quantum over classical computation. A new variation of this task, scattershot boson sampling, leads to an exponential increase in speed of the quantum device, using a larger number of photon sources based on parametric down-conversion. This is achieved by having multiple heralded single photons being sent, shot by shot, into different random input ports of the interferometer. We report the first scattershot boson sampling experiments, where six different photon-pair sources are coupled to integrated photonic circuits. We use recently proposed statistical tools to analyze our experimental data, providing strong evidence that our photonic quantum simulator works as expected. This approach represents an important leap toward a convincing experimental demonstration of the quantum computational supremacy.

Deterministic quantum dense coding networks

NASA Astrophysics Data System (ADS)

Roy, Saptarshi; Chanda, Titas; Das, Tamoghna; Sen(De), Aditi; Sen, Ujjwal

2018-07-01

We consider the scenario of deterministic classical information transmission between multiple senders and a single receiver, when they a priori share a multipartite quantum state - an attempt towards building a deterministic dense coding network. Specifically, we prove that in the case of two or three senders and a single receiver, generalized Greenberger-Horne-Zeilinger (gGHZ) states are not beneficial for sending classical information deterministically beyond the classical limit, except when the shared state is the GHZ state itself. On the other hand, three- and four-qubit generalized W (gW) states with specific parameters as well as the four-qubit Dicke states can provide a quantum advantage of sending the information in deterministic dense coding. Interestingly however, numerical simulations in the three-qubit scenario reveal that the percentage of states from the GHZ-class that are deterministic dense codeable is higher than that of states from the W-class.

Simulated quantum computation of molecular energies.

PubMed

Aspuru-Guzik, Alán; Dutoi, Anthony D; Love, Peter J; Head-Gordon, Martin

2005-09-09

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.

Nonadiabatic Molecular Dynamics and Orthogonality Constrained Density Functional Theory

NASA Astrophysics Data System (ADS)

Shushkov, Philip Georgiev

The exact quantum dynamics of realistic, multidimensional systems remains a formidable computational challenge. In many chemical processes, however, quantum effects such as tunneling, zero-point energy quantization, and nonadiabatic transitions play an important role. Therefore, approximate approaches that improve on the classical mechanical framework are of special practical interest. We propose a novel ring polymer surface hopping method for the calculation of chemical rate constants. The method blends two approaches, namely ring polymer molecular dynamics that accounts for tunneling and zero-point energy quantization, and surface hopping that incorporates nonadiabatic transitions. We test the method against exact quantum mechanical calculations for a one-dimensional, two-state model system. The method reproduces quite accurately the tunneling contribution to the rate and the distribution of reactants between the electronic states for this model system. Semiclassical instanton theory, an approach related to ring polymer molecular dynamics, accounts for tunneling by the use of periodic classical trajectories on the inverted potential energy surface. We study a model of electron transfer in solution, a chemical process where nonadiabatic events are prominent. By representing the tunneling electron with a ring polymer, we derive Marcus theory of electron transfer from semiclassical instanton theory after a careful analysis of the tunneling mode. We demonstrate that semiclassical instanton theory can recover the limit of Fermi's Golden Rule rate in a low-temperature, deep-tunneling regime. Mixed quantum-classical dynamics treats a few important degrees of freedom quantum mechanically, while classical mechanics describes affordably the rest of the system. But the interface of quantum and classical description is a challenging theoretical problem, especially for low-energy chemical processes. We therefore focus on the semiclassical limit of the coupled nuclear-electronic dynamics. We show that the time-dependent Schrodinger equation for the electrons employed in the widely used fewest switches surface hopping method is applicable only in the limit of nearly identical classical trajectories on the different potential energy surfaces. We propose a short-time decoupling algorithm that restricts the use of the Schrodinger equation only to the interaction regions. We test the short-time approximation on three model systems against exact quantum-mechanical calculations. The approximation improves the performance of the surface hopping approach. Nonadiabatic molecular dynamics simulations require the efficient and accurate computation of ground and excited state potential energy surfaces. Unlike the ground state calculations where standard methods exist, the computation of excited state properties is a challenging task. We employ time-independent density functional theory, in which the excited state energy is represented as a functional of the total density. We suggest an adiabatic-like approximation that simplifies the excited state exchange-correlation functional. We also derive a set of minimal conditions to impose exactly the orthogonality of the excited state Kohn-Sham determinant to the ground state determinant. This leads to an efficient, variational algorithm for the self-consistent optimization of the excited state energy. Finally, we assess the quality of the excitation energies obtained by the new method on a set of 28 organic molecules. The new approach provides results of similar accuracy to time-dependent density functional theory.

Quantum decision-maker theory and simulation

NASA Astrophysics Data System (ADS)

Zak, Michail; Meyers, Ronald E.; Deacon, Keith S.

2000-07-01

A quantum device simulating the human decision making process is introduced. It consists of quantum recurrent nets generating stochastic processes which represent the motor dynamics, and of classical neural nets describing the evolution of probabilities of these processes which represent the mental dynamics. The autonomy of the decision making process is achieved by a feedback from the mental to motor dynamics which changes the stochastic matrix based upon the probability distribution. This feedback replaces unavailable external information by an internal knowledge- base stored in the mental model in the form of probability distributions. As a result, the coupled motor-mental dynamics is described by a nonlinear version of Markov chains which can decrease entropy without an external source of information. Applications to common sense based decisions as well as to evolutionary games are discussed. An example exhibiting self-organization is computed using quantum computer simulation. Force on force and mutual aircraft engagements using the quantum decision maker dynamics are considered.

Relating the Resource Theories of Entanglement and Quantum Coherence.

PubMed

Chitambar, Eric; Hsieh, Min-Hsiu

2016-07-08

Quantum coherence and quantum entanglement represent two fundamental features of nonclassical systems that can each be characterized within an operational resource theory. In this Letter, we unify the resource theories of entanglement and coherence by studying their combined behavior in the operational setting of local incoherent operations and classical communication (LIOCC). Specifically, we analyze the coherence and entanglement trade-offs in the tasks of state formation and resource distillation. For pure states we identify the minimum coherence-entanglement resources needed to generate a given state, and we introduce a new LIOCC monotone that completely characterizes a state's optimal rate of bipartite coherence distillation. This result allows us to precisely quantify the difference in operational powers between global incoherent operations, LIOCC, and local incoherent operations without classical communication. Finally, a bipartite mixed state is shown to have distillable entanglement if and only if entanglement can be distilled by LIOCC, and we strengthen the well-known Horodecki criterion for distillability.

Relating the Resource Theories of Entanglement and Quantum Coherence

NASA Astrophysics Data System (ADS)

Chitambar, Eric; Hsieh, Min-Hsiu

2016-07-01

Quantum coherence and quantum entanglement represent two fundamental features of nonclassical systems that can each be characterized within an operational resource theory. In this Letter, we unify the resource theories of entanglement and coherence by studying their combined behavior in the operational setting of local incoherent operations and classical communication (LIOCC). Specifically, we analyze the coherence and entanglement trade-offs in the tasks of state formation and resource distillation. For pure states we identify the minimum coherence-entanglement resources needed to generate a given state, and we introduce a new LIOCC monotone that completely characterizes a state's optimal rate of bipartite coherence distillation. This result allows us to precisely quantify the difference in operational powers between global incoherent operations, LIOCC, and local incoherent operations without classical communication. Finally, a bipartite mixed state is shown to have distillable entanglement if and only if entanglement can be distilled by LIOCC, and we strengthen the well-known Horodecki criterion for distillability.

Architectures for Quantum Simulation Showing a Quantum Speedup

NASA Astrophysics Data System (ADS)

Bermejo-Vega, Juan; Hangleiter, Dominik; Schwarz, Martin; Raussendorf, Robert; Eisert, Jens

2018-04-01

One of the main aims in the field of quantum simulation is to achieve a quantum speedup, often referred to as "quantum computational supremacy," referring to the experimental realization of a quantum device that computationally outperforms classical computers. In this work, we show that one can devise versatile and feasible schemes of two-dimensional, dynamical, quantum simulators showing such a quantum speedup, building on intermediate problems involving nonadaptive, measurement-based, quantum computation. In each of the schemes, an initial product state is prepared, potentially involving an element of randomness as in disordered models, followed by a short-time evolution under a basic translationally invariant Hamiltonian with simple nearest-neighbor interactions and a mere sampling measurement in a fixed basis. The correctness of the final-state preparation in each scheme is fully efficiently certifiable. We discuss experimental necessities and possible physical architectures, inspired by platforms of cold atoms in optical lattices and a number of others, as well as specific assumptions that enter the complexity-theoretic arguments. This work shows that benchmark settings exhibiting a quantum speedup may require little control, in contrast to universal quantum computing. Thus, our proposal puts a convincing experimental demonstration of a quantum speedup within reach in the near term.

Dirac Cellular Automaton from Split-step Quantum Walk

PubMed Central

Mallick, Arindam; Chandrashekar, C. M.

2016-01-01

Simulations of one quantum system by an other has an implication in realization of quantum machine that can imitate any quantum system and solve problems that are not accessible to classical computers. One of the approach to engineer quantum simulations is to discretize the space-time degree of freedom in quantum dynamics and define the quantum cellular automata (QCA), a local unitary update rule on a lattice. Different models of QCA are constructed using set of conditions which are not unique and are not always in implementable configuration on any other system. Dirac Cellular Automata (DCA) is one such model constructed for Dirac Hamiltonian (DH) in free quantum field theory. Here, starting from a split-step discrete-time quantum walk (QW) which is uniquely defined for experimental implementation, we recover the DCA along with all the fine oscillations in position space and bridge the missing connection between DH-DCA-QW. We will present the contribution of the parameters resulting in the fine oscillations on the Zitterbewegung frequency and entanglement. The tuneability of the evolution parameters demonstrated in experimental implementation of QW will establish it as an efficient tool to design quantum simulator and approach quantum field theory from principles of quantum information theory. PMID:27184159

Exact treatment of the Jaynes-Cummings model under the action of an external classical field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abdalla, M. Sebawe, E-mail: m.sebaweh@physics.org; Khalil, E.M.; Mathematics Department, College of Science, Taibah University, Al-MaDinah

2011-09-15

We consider the usual Jaynes-Cummings model (JCM), in the presence of an external classical field. Under a certain canonical transformation for the Pauli operators, the system is transformed into the usual JCM. Using the equations of motion in the Heisenberg picture, exact solutions for the time-dependent dynamical operators are obtained. In order to calculate the expectation values of these operators, the wave function has been constructed. It has been shown that the classical field augments the atomic frequency {omega}{sub 0} and mixes the original atomic states. Changes of squeezing from one quadrature to another is also observed for a strongmore » value of the coupling parameter of the classical field. Furthermore, the system in this case displays partial entanglement and the state of the field losses its purity. - Highlights: > The time-dependent JCM, in the presence of the classical field, is still one of the essential problems in the quantum optics. > A new approach is applied through a certain canonical transformation. > The classical field augments the atomic frequency {omega}{sub 0} and mixes the original atomic states.« less

Methods for modeling non-equilibrium degenerate statistics and quantum-confined scattering in 3D ensemble Monte Carlo transport simulations

NASA Astrophysics Data System (ADS)

Crum, Dax M.; Valsaraj, Amithraj; David, John K.; Register, Leonard F.; Banerjee, Sanjay K.

2016-12-01

Particle-based ensemble semi-classical Monte Carlo (MC) methods employ quantum corrections (QCs) to address quantum confinement and degenerate carrier populations to model tomorrow's ultra-scaled metal-oxide-semiconductor-field-effect-transistors. Here, we present the most complete treatment of quantum confinement and carrier degeneracy effects in a three-dimensional (3D) MC device simulator to date, and illustrate their significance through simulation of n-channel Si and III-V FinFETs. Original contributions include our treatment of far-from-equilibrium degenerate statistics and QC-based modeling of surface-roughness scattering, as well as considering quantum-confined phonon and ionized-impurity scattering in 3D. Typical MC simulations approximate degenerate carrier populations as Fermi distributions to model the Pauli-blocking (PB) of scattering to occupied final states. To allow for increasingly far-from-equilibrium non-Fermi carrier distributions in ultra-scaled and III-V devices, we instead generate the final-state occupation probabilities used for PB by sampling the local carrier populations as function of energy and energy valley. This process is aided by the use of fractional carriers or sub-carriers, which minimizes classical carrier-carrier scattering intrinsically incompatible with degenerate statistics. Quantum-confinement effects are addressed through quantum-correction potentials (QCPs) generated from coupled Schrödinger-Poisson solvers, as commonly done. However, we use these valley- and orientation-dependent QCPs not just to redistribute carriers in real space, or even among energy valleys, but also to calculate confinement-dependent phonon, ionized-impurity, and surface-roughness scattering rates. FinFET simulations are used to illustrate the contributions of each of these QCs. Collectively, these quantum effects can substantially reduce and even eliminate otherwise expected benefits of considered In0.53Ga0.47 As FinFETs over otherwise identical Si FinFETs despite higher thermal velocities in In0.53Ga0.47 As. It also may be possible to extend these basic uses of QCPs, however calculated, to still more computationally efficient drift-diffusion and hydrodynamic simulations, and the basic concepts even to compact device modeling.

The canonical quantization of chaotic maps on the torus

NASA Astrophysics Data System (ADS)

Rubin, Ron Shai

In this thesis, a quantization method for classical maps on the torus is presented. The quantum algebra of observables is defined as the quantization of measurable functions on the torus with generators exp (2/pi ix) and exp (2/pi ip). The Hilbert space we use remains the infinite-dimensional L2/ (/IR, dx). The dynamics is given by a unitary quantum propagator such that as /hbar /to 0, the classical dynamics is returned. We construct such a quantization for the Kronecker map, the cat map, the baker's map, the kick map, and the Harper map. For the cat map, we find the same for the propagator on the plane the same integral kernel conjectured in (HB) using semiclassical methods. We also define a quantum 'integral over phase space' as a trace over the quantum algebra. Using this definition, we proceed to define quantum ergodicity and mixing for maps on the torus. We prove that the quantum cat map and Kronecker map are both ergodic, but only the cat map is mixing, true to its classical origins. For Planck's constant satisfying the integrality condition h = 1/N, with N/in doubz+, we construct an explicit isomorphism between L2/ (/IR, dx) and the Hilbert space of sections of an N-dimensional vector bundle over a θ-torus T2 of boundary conditions. The basis functions are distributions in L2/ (/IR, dx), given by an infinite comb of Dirac δ-functions. In Bargmann space these distributions take on the form of Jacobi ϑ-functions. Transformations from position to momentum representation can be implemented via a finite N-dimensional discrete Fourier transform. With the θ-torus, we provide a connection between the finite-dimensional quantum maps given in the physics literature and the canonical quantization presented here and found in the language of pseudo-differential operators elsewhere in mathematics circles. Specifically, at a fixed point of the dynamics on the θ-torus, we return a finite-dimensional matrix propagator. We present this connection explicitly for several examples.

Redundancy of einselected information in quantum Darwinism: The irrelevance of irrelevant environment bits

NASA Astrophysics Data System (ADS)

Zwolak, Michael; Zurek, Wojciech H.

2017-03-01

The objective, classical world emerges from the underlying quantum substrate via the proliferation of redundant copies of selected information into the environment, which acts as a communication channel, transmitting that information to observers. These copies are independently accessible, allowing many observers to reach consensus about the state of a quantum system via its imprints in the environment. Quantum Darwinism recognizes that the redundancy of information is thus central to the emergence of objective reality in the quantum world. However, in addition to the "quantum system of interest," there are many other systems "of no interest" in the Universe that can imprint information on the common environment. There is therefore a danger that the information of interest will be diluted with irrelevant bits, suppressing the redundancy responsible for objectivity. We show that mixing of the relevant (the "wheat") and irrelevant (the "chaff") bits of information makes little quantitative difference to the redundancy of the information of interest. Thus, we demonstrate that it does not matter whether one separates the wheat (relevant information) from the (irrelevant) chaff: The large redundancy of the relevant information survives dilution, providing evidence of the objective, effectively classical world.

The relation between the quantum discord and quantum teleportation: The physical interpretation of the transition point between different quantum discord decay regimes

NASA Astrophysics Data System (ADS)

Roszak, K.; Cywiński, Ł.

2015-10-01

We study quantum teleportation via Bell-diagonal mixed states of two qubits in the context of the intrinsic properties of the quantum discord. We show that when the quantum-correlated state of the two qubits is used for quantum teleportation, the character of the teleportation efficiency changes substantially depending on the Bell-diagonal-state parameters, which can be seen when the worst-case-scenario or best-case-scenario fidelity is studied. Depending on the parameter range, one of two types of single-qubit states is hardest/easiest to teleport. The transition between these two parameter ranges coincides exactly with the transition between the range of classical correlation decay and quantum correlation decay characteristic for the evolution of the quantum discord. The correspondence provides a physical interpretation for the prominent feature of the decay of the quantum discord.

Formulation and Analysis of the Quantum Radar Cross Section

NASA Astrophysics Data System (ADS)

Brandsema, Matthew J.

In radar, the amount of returns that an object sends back to the receiver after being struck by an electromagnetic wave is characterized by what is known as the radar cross section, denoted by sigma typically. There are many mechanisms that affect how much radiation is reflected back in the receiver direction, such as reflectivity, physical contours and dimensions, attenuation properties of the materials, projected cross sectional area and so on. All of these characteristics are lumped together in a single value of sigma, which has units of m2. Stealth aircrafts for example are designed to minimize its radar cross section and return the smallest amount of radiation possible in the receiver direction. A new concept has been introduced called quantum radar, that uses correlated quantum states of photons as well as the unique properties of quantum mechanics to ascertain information on a target at a distance. At the time of writing this dissertation, quantum radar is very much in its infancy. There still exist fundamental questions about the feasibility of its implementation, especially in the microwave spectrum. However, what has been theoretically determined, is that quantum radar has a fundamental advantage over classical radar in terms of resolution and returns in certain regimes. Analogous to the classical radar cross section (CRCS), the concept of the quantum radar cross section (QRCS) has been introduced. This quantity measures how an object looks to a quantum radar be describing how a single photon, or small cluster of photons scatter off of a macroscopic target. Preliminary simulations of the basic quantum radar cross section equation have yielded promising results showing an advantage in sidelobe response in comparison to the classical RCS. This document expands upon this idea by providing insight as to where this advantage originates, as well as developing more rigorous simulation analysis, and greatly expanding upon the theory. The expanded theory presented in this document includes re-deriving the QRCS formula to be a general bistatic formula, as the current equation is only valid for monostatic radar geometries. This re-derivation process also leads to the addition of terms that capture the effect of photon polarization, something that is not properly taken into account in the current literature. Most importantly, a new formulation of the QRCS formula will be derived that includes writing the equation in terms of Fourier transforms. This has a profound impact on the analysis of the theory of the QRCS as it allows for the derivation of closed form solutions of certain geometries, something that has never been possible due to the form of the current QRCS equation. All together, this document will provide a complete and general theory of the QRCS. After deriving the necessary equations, there will be extensive work in the utilization of these equations in deriving geometry dependent responses and comparing the closed form solutions to the classical solutions as well as comparing the solutions to the numerical simulations. The current literature relies exclusively on numerical simulations to analyze the behavior of the QRCS. The simulations done do not take into account the macroscopic nature of the target. Because the atoms are so numerous, and because of the underlying Fourier transform relationship, there are many issues of sampling that must be taken into account when performing simulations. Simulating an object with too few samples results in an aliased and incorrect version of the QRCS response. An extensive error analysis is presented which ensures an accurate simulation result based on sample number. Finally, possible future work endeavors will be presented which include QRCS diffraction, shadowing, more accurate simulation concepts, and the effect of quantum tunneling on the QRCS response.

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

DOE PAGES

Zhan, Cheng; Lian, Cheng; Zhang, Yu; ...

2017-04-24

Supercapacitors such as electric double-layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double-layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte-Carlo (MC) methods. In recent years, combining first-principles and classical simulations to investigate the carbon-based EDLCs has shed light on the importance of quantum capacitance in graphene-like 2D systems. More recently, the development of joint density functional theorymore » (JDFT) enables self-consistent electronic-structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.« less

Quantum-correlation breaking channels, quantum conditional probability and Perron-Frobenius theory

NASA Astrophysics Data System (ADS)

Chruściński, Dariusz

2013-03-01

Using the quantum analog of conditional probability and classical Bayes theorem we discuss some aspects of particular entanglement breaking channels: quantum-classical and classical-classical channels. Applying the quantum analog of Perron-Frobenius theorem we generalize the recent result of Korbicz et al. (2012) [8] on full and spectrum broadcasting from quantum-classical channels to arbitrary quantum channels.

Entanglement in a solid-state spin ensemble.

PubMed

Simmons, Stephanie; Brown, Richard M; Riemann, Helge; Abrosimov, Nikolai V; Becker, Peter; Pohl, Hans-Joachim; Thewalt, Mike L W; Itoh, Kohei M; Morton, John J L

2011-02-03

Entanglement is the quintessential quantum phenomenon. It is a necessary ingredient in most emerging quantum technologies, including quantum repeaters, quantum information processing and the strongest forms of quantum cryptography. Spin ensembles, such as those used in liquid-state nuclear magnetic resonance, have been important for the development of quantum control methods. However, these demonstrations contain no entanglement and ultimately constitute classical simulations of quantum algorithms. Here we report the on-demand generation of entanglement between an ensemble of electron and nuclear spins in isotopically engineered, phosphorus-doped silicon. We combined high-field (3.4 T), low-temperature (2.9 K) electron spin resonance with hyperpolarization of the (31)P nuclear spin to obtain an initial state of sufficient purity to create a non-classical, inseparable state. The state was verified using density matrix tomography based on geometric phase gates, and had a fidelity of 98% relative to the ideal state at this field and temperature. The entanglement operation was performed simultaneously, with high fidelity, on 10(10) spin pairs; this fulfils one of the essential requirements for a silicon-based quantum information processor.

Simultaneous classical communication and quantum key distribution using continuous variables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qi, Bing

Currently, classical optical communication systems employing strong laser pulses and quantum key distribution (QKD) systems working at single-photon levels are very different communication modalities. Dedicated devices are commonly required to implement QKD. In this paper, we propose a scheme which allows classical communication and QKD to be implemented simultaneously using the same communication infrastructure. More specially, we propose a coherent communication scheme where both the bits for classical communication and the Gaussian distributed random numbers for QKD are encoded on the same weak coherent pulse and decoded by the same coherent receiver. Simulation results based on practical system parameters showmore » that both deterministic classical communication with a bit error rate of 10 –9 and secure key distribution could be achieved over tens of kilometers of single-mode fibers. It is conceivable that in the future coherent optical communication network, QKD will be operated in the background of classical communication at a minimal cost.« less

Simultaneous classical communication and quantum key distribution using continuous variables

DOE PAGES

Qi, Bing

2016-10-26

Currently, classical optical communication systems employing strong laser pulses and quantum key distribution (QKD) systems working at single-photon levels are very different communication modalities. Dedicated devices are commonly required to implement QKD. In this paper, we propose a scheme which allows classical communication and QKD to be implemented simultaneously using the same communication infrastructure. More specially, we propose a coherent communication scheme where both the bits for classical communication and the Gaussian distributed random numbers for QKD are encoded on the same weak coherent pulse and decoded by the same coherent receiver. Simulation results based on practical system parameters showmore » that both deterministic classical communication with a bit error rate of 10 –9 and secure key distribution could be achieved over tens of kilometers of single-mode fibers. It is conceivable that in the future coherent optical communication network, QKD will be operated in the background of classical communication at a minimal cost.« less

Plasmon mass scale and quantum fluctuations of classical fields on a real time lattice

NASA Astrophysics Data System (ADS)

Kurkela, Aleksi; Lappi, Tuomas; Peuron, Jarkko

2018-03-01

Classical real-time lattice simulations play an important role in understanding non-equilibrium phenomena in gauge theories and are used in particular to model the prethermal evolution of heavy-ion collisions. Above the Debye scale the classical Yang-Mills (CYM) theory can be matched smoothly to kinetic theory. First we study the limits of the quasiparticle picture of the CYM fields by determining the plasmon mass of the system using 3 different methods. Then we argue that one needs a numerical calculation of a system of classical gauge fields and small linearized fluctuations, which correspond to quantum fluctuations, in a way that keeps the separation between the two manifest. We demonstrate and test an implementation of an algorithm with the linearized fluctuation showing that the linearization indeed works and that the Gauss's law is conserved.

Spacetime Replication of Quantum Information Using (2 , 3) Quantum Secret Sharing and Teleportation

NASA Astrophysics Data System (ADS)

Wu, Yadong; Khalid, Abdullah; Davijani, Masoud; Sanders, Barry

The aim of this work is to construct a protocol to replicate quantum information in any valid configuration of causal diamonds and assess resources required to physically realize spacetime replication. We present a set of codes to replicate quantum information along with a scheme to realize these codes using continuous-variable quantum optics. We use our proposed experimental realizations to determine upper bounds on the quantum and classical resources required to simulate spacetime replication. For four causal diamonds, our implementation scheme is more efficient than the one proposed previously. Our codes are designed using a decomposition algorithm for complete directed graphs, (2 , 3) quantum secret sharing, quantum teleportation and entanglement swapping. These results show the simulation of spacetime replication of quantum information is feasible with existing experimental methods. Alberta Innovates, NSERC, China's 1000 Talent Plan and the Institute for Quantum Information and Matter, which is an NSF Physics Frontiers Center (NSF Grant PHY-1125565) with support of the Gordon and Betty Moore Foundation (GBMF-2644).

Genuine quantum correlations in quantum many-body systems: a review of recent progress.

PubMed

De Chiara, Gabriele; Sanpera, Anna

2018-04-19

Quantum information theory has considerably helped in the understanding of quantum many-body systems. The role of quantum correlations and in particular, bipartite entanglement, has become crucial to characterise, classify and simulate quantum many body systems. Furthermore, the scaling of entanglement has inspired modifications to numerical techniques for the simulation of many-body systems leading to the, now established, area of tensor networks. However, the notions and methods brought by quantum information do not end with bipartite entanglement. There are other forms of correlations embedded in the ground, excited and thermal states of quantum many-body systems that also need to be explored and might be utilised as potential resources for quantum technologies. The aim of this work is to review the most recent developments regarding correlations in quantum many-body systems focussing on multipartite entanglement, quantum nonlocality, quantum discord, mutual information but also other non classical measures of correlations based on quantum coherence. Moreover, we also discuss applications of quantum metrology in quantum many-body systems. © 2018 IOP Publishing Ltd.

Operational Markov Condition for Quantum Processes

NASA Astrophysics Data System (ADS)

Pollock, Felix A.; Rodríguez-Rosario, César; Frauenheim, Thomas; Paternostro, Mauro; Modi, Kavan

2018-01-01

We derive a necessary and sufficient condition for a quantum process to be Markovian which coincides with the classical one in the relevant limit. Our condition unifies all previously known definitions for quantum Markov processes by accounting for all potentially detectable memory effects. We then derive a family of measures of non-Markovianity with clear operational interpretations, such as the size of the memory required to simulate a process or the experimental falsifiability of a Markovian hypothesis.

Quantum-classical correspondence in the vicinity of periodic orbits

NASA Astrophysics Data System (ADS)

Kumari, Meenu; Ghose, Shohini

2018-05-01

Quantum-classical correspondence in chaotic systems is a long-standing problem. We describe a method to quantify Bohr's correspondence principle and calculate the size of quantum numbers for which we can expect to observe quantum-classical correspondence near periodic orbits of Floquet systems. Our method shows how the stability of classical periodic orbits affects quantum dynamics. We demonstrate our method by analyzing quantum-classical correspondence in the quantum kicked top (QKT), which exhibits both regular and chaotic behavior. We use our correspondence conditions to identify signatures of classical bifurcations even in a deep quantum regime. Our method can be used to explain the breakdown of quantum-classical correspondence in chaotic systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Osovski, Shmuel; Moiseyev, Nimrod

The recent pioneering experiments of the [Nature 412, 52 (2001)] and [Science, 293, 274 (2001)] groups have demonstrated the dynamical tunneling of cold atoms interacting with standing electromagnetic waves. It has been shown [Phys. Rev. Lett. 89, 253201 (2002)], that the tunneling oscillations observed in these experiments correspondingly stems from two- and three-Floquet quantum state mechanism and can be controlled by varying the experimental parameters. The question where are the fingerprints of the classical chaotic dynamics in a quantum dynamical process which is controlled by 2 or 3 quantum states remains open. Our calculations show that although the effective ({Dirac_h}/2{pi})more » associated with the two experiments is large, and the quantum system is far from its semiclassical limit, the quantum Floquet-Bloch quasienergy states still can be classified as regular and chaotic states. In both experiments the quantum and the classical phase-space entropies are quite similar, although the classical phase space is a mixed regular-chaotic space. It is also shown that as the wave packet which is initially localized at one of the two inner regular islands oscillates between them through the chaotic sea, it accumulates a random phase which causes the decay of the amplitude of the oscillating mean momentum, , as measured in both experiments. The extremely high sensitivity of the rate of decay of the oscillations of to the very small changes in the population of different Floquet-Bloch states, is another type of fingerprint of chaos in quantum dynamics that presumably was measured in the NIST and AUSTIN experiments for the first time.« less

Efficient Classical Algorithm for Boson Sampling with Partially Distinguishable Photons

NASA Astrophysics Data System (ADS)

Renema, J. J.; Menssen, A.; Clements, W. R.; Triginer, G.; Kolthammer, W. S.; Walmsley, I. A.

2018-06-01

We demonstrate how boson sampling with photons of partial distinguishability can be expressed in terms of interference of fewer photons. We use this observation to propose a classical algorithm to simulate the output of a boson sampler fed with photons of partial distinguishability. We find conditions for which this algorithm is efficient, which gives a lower limit on the required indistinguishability to demonstrate a quantum advantage. Under these conditions, adding more photons only polynomially increases the computational cost to simulate a boson sampling experiment.

Nuclear quantum effects and kinetic isotope effects in enzyme reactions.

PubMed

Vardi-Kilshtain, Alexandra; Nitoker, Neta; Major, Dan Thomas

2015-09-15

Enzymes are extraordinarily effective catalysts evolved to perform well-defined and highly specific chemical transformations. Studying the nature of rate enhancements and the mechanistic strategies in enzymes is very important, both from a basic scientific point of view, as well as in order to improve rational design of biomimetics. Kinetic isotope effect (KIE) is a very important tool in the study of chemical reactions and has been used extensively in the field of enzymology. Theoretically, the prediction of KIEs in condensed phase environments such as enzymes is challenging due to the need to include nuclear quantum effects (NQEs). Herein we describe recent progress in our group in the development of multi-scale simulation methods for the calculation of NQEs and accurate computation of KIEs. We also describe their application to several enzyme systems. In particular we describe the use of combined quantum mechanics/molecular mechanics (QM/MM) methods in classical and quantum simulations. The development of various novel path-integral methods is reviewed. These methods are tailor suited to enzyme systems, where only a few degrees of freedom involved in the chemistry need to be quantized. The application of the hybrid QM/MM quantum-classical simulation approach to three case studies is presented. The first case involves the proton transfer in alanine racemase. The second case presented involves orotidine 5'-monophosphate decarboxylase where multidimensional free energy simulations together with kinetic isotope effects are combined in the study of the reaction mechanism. Finally, we discuss the proton transfer in nitroalkane oxidase, where the enzyme employs tunneling as a catalytic fine-tuning tool. Copyright © 2015 Elsevier Inc. All rights reserved.

CUGatesDensity—Quantum circuit analyser extended to density matrices

NASA Astrophysics Data System (ADS)

Loke, T.; Wang, J. B.

2013-12-01

CUGatesDensity is an extension of the original quantum circuit analyser CUGates (Loke and Wang, 2011) [7] to provide explicit support for the use of density matrices. The new package enables simulation of quantum circuits involving statistical ensemble of mixed quantum states. Such analysis is of vital importance in dealing with quantum decoherence, measurements, noise and error correction, and fault tolerant computation. Several examples involving mixed state quantum computation are presented to illustrate the use of this package. Catalogue identifier: AEPY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPY_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5368 No. of bytes in distributed program, including test data, etc.: 143994 Distribution format: tar.gz Programming language: Mathematica. Computer: Any computer installed with a copy of Mathematica 6.0 or higher. Operating system: Any system with a copy of Mathematica 6.0 or higher installed. Classification: 4.15. Nature of problem: To simulate arbitrarily complex quantum circuits comprised of single/multiple qubit and qudit quantum gates with mixed state registers. Solution method: A density matrix representation for mixed states and a state vector representation for pure states are used. The construct is based on an irreducible form of matrix decomposition, which allows a highly efficient implementation of general controlled gates with multiple conditionals. Running time: The examples provided in the notebook CUGatesDensity.nb take approximately 30 s to run on a laptop PC.

Analyzing Three-Player Quantum Games in an EPR Type Setup

PubMed Central

Chappell, James M.; Iqbal, Azhar; Abbott, Derek

2011-01-01

We use the formalism of Clifford Geometric Algebra (GA) to develop an analysis of quantum versions of three-player non-cooperative games. The quantum games we explore are played in an Einstein-Podolsky-Rosen (EPR) type setting. In this setting, the players' strategy sets remain identical to the ones in the mixed-strategy version of the classical game that is obtained as a proper subset of the corresponding quantum game. Using GA we investigate the outcome of a realization of the game by players sharing GHZ state, W state, and a mixture of GHZ and W states. As a specific example, we study the game of three-player Prisoners' Dilemma. PMID:21818260

Experimental quantum simulations of many-body physics with trapped ions.

PubMed

Schneider, Ch; Porras, Diego; Schaetz, Tobias

2012-02-01

Direct experimental access to some of the most intriguing quantum phenomena is not granted due to the lack of precise control of the relevant parameters in their naturally intricate environment. Their simulation on conventional computers is impossible, since quantum behaviour arising with superposition states or entanglement is not efficiently translatable into the classical language. However, one could gain deeper insight into complex quantum dynamics by experimentally simulating the quantum behaviour of interest in another quantum system, where the relevant parameters and interactions can be controlled and robust effects detected sufficiently well. Systems of trapped ions provide unique control of both the internal (electronic) and external (motional) degrees of freedom. The mutual Coulomb interaction between the ions allows for large interaction strengths at comparatively large mutual ion distances enabling individual control and readout. Systems of trapped ions therefore exhibit a prominent system in several physical disciplines, for example, quantum information processing or metrology. Here, we will give an overview of different trapping techniques of ions as well as implementations for coherent manipulation of their quantum states and discuss the related theoretical basics. We then report on the experimental and theoretical progress in simulating quantum many-body physics with trapped ions and present current approaches for scaling up to more ions and more-dimensional systems.

Spectral fluctuations of quantum graphs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pluhař, Z.; Weidenmüller, H. A.

We prove the Bohigas-Giannoni-Schmit conjecture in its most general form for completely connected simple graphs with incommensurate bond lengths. We show that for graphs that are classically mixing (i.e., graphs for which the spectrum of the classical Perron-Frobenius operator possesses a finite gap), the generating functions for all (P,Q) correlation functions for both closed and open graphs coincide (in the limit of infinite graph size) with the corresponding expressions of random-matrix theory, both for orthogonal and for unitary symmetry.

Shortcuts to adiabaticity using flow fields

NASA Astrophysics Data System (ADS)

Patra, Ayoti; Jarzynski, Christopher

2017-12-01

A shortcut to adiabaticity is a recipe for generating adiabatic evolution at an arbitrary pace. Shortcuts have been developed for quantum, classical and (most recently) stochastic dynamics. A shortcut might involve a counterdiabatic (CD) Hamiltonian that causes a system to follow the adiabatic evolution at all times, or it might utilize a fast-forward (FF) potential, which returns the system to the adiabatic path at the end of the process. We develop a general framework for constructing shortcuts to adiabaticity from flow fields that describe the desired adiabatic evolution. Our approach encompasses quantum, classical and stochastic dynamics, and provides surprisingly compact expressions for both CD Hamiltonians and FF potentials. We illustrate our method with numerical simulations of a model system, and we compare our shortcuts with previously obtained results. We also consider the semiclassical connections between our quantum and classical shortcuts. Our method, like the FF approach developed by previous authors, is susceptible to singularities when applied to excited states of quantum systems; we propose a simple, intuitive criterion for determining whether these singularities will arise, for a given excited state.

Fully adaptive propagation of the quantum-classical Liouville equation

NASA Astrophysics Data System (ADS)

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-01

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Fully adaptive propagation of the quantum-classical Liouville equation.

PubMed

Horenko, Illia; Weiser, Martin; Schmidt, Burkhard; Schütte, Christof

2004-05-15

In mixed quantum-classical molecular dynamics few but important degrees of freedom of a dynamical system are modeled quantum-mechanically while the remaining ones are treated within the classical approximation. Rothe methods established in the theory of partial differential equations are used to control both temporal and spatial discretization errors on grounds of a global tolerance criterion. The TRAIL (trapezoidal rule for adaptive integration of Liouville dynamics) scheme [I. Horenko and M. Weiser, J. Comput. Chem. 24, 1921 (2003)] has been extended to account for nonadiabatic effects in molecular dynamics described by the quantum-classical Liouville equation. In the context of particle methods, the quality of the spatial approximation of the phase-space distributions is maximized while the numerical condition of the least-squares problem for the parameters of particles is minimized. The resulting dynamical scheme is based on a simultaneous propagation of moving particles (Gaussian and Dirac deltalike trajectories) in phase space employing a fully adaptive strategy to upgrade Dirac to Gaussian particles and, vice versa, downgrading Gaussians to Dirac-type trajectories. This allows for the combination of Monte-Carlo-based strategies for the sampling of densities and coherences in multidimensional problems with deterministic treatment of nonadiabatic effects. Numerical examples demonstrate the application of the method to spin-boson systems in different dimensionality. Nonadiabatic effects occurring at conical intersections are treated in the diabatic representation. By decreasing the global tolerance, the numerical solution obtained from the TRAIL scheme are shown to converge towards exact results.

Surface hopping simulation of vibrational predissociation of methanol dimer

NASA Astrophysics Data System (ADS)

Jiang, Ruomu; Sibert, Edwin L.

2012-06-01

The mixed quantum-classical surface hopping method is applied to the vibrational predissociation of methanol dimer, and the results are compared to more exact quantum calculations. Utilizing the vibrational SCF basis, the predissociation problem is cast into a curve crossing problem between dissociative and quasibound surfaces with different vibrational character. The varied features of the dissociative surfaces, arising from the large amplitude OH torsion, generate rich predissociation dynamics. The fewest switches surface hopping algorithm of Tully [J. Chem. Phys. 93, 1061 (1990), 10.1063/1.459170] is applied to both diabatic and adiabatic representations. The comparison affords new insight into the criterion for selecting the suitable representation. The adiabatic method's difficulty with low energy trajectories is highlighted. In the normal crossing case, the diabatic calculations yield good results, albeit showing its limitation in situations where tunneling is important. The quadratic scaling of the rates on coupling strength is confirmed. An interesting resonance behavior is identified and is dealt with using a simple decoherence scheme. For low lying dissociative surfaces that do not cross the quasibound surface, the diabatic method tends to overestimate the predissociation rate whereas the adiabatic method is qualitatively correct. Analysis reveals the major culprits involve Rabi-like oscillation, treatment of classically forbidden hops, and overcoherence. Improvements of the surface hopping results are achieved by adopting a few changes to the original surface hopping algorithms.

Computation in generalised probabilisitic theories

NASA Astrophysics Data System (ADS)

Lee, Ciarán M.; Barrett, Jonathan

2015-08-01

From the general difficulty of simulating quantum systems using classical systems, and in particular the existence of an efficient quantum algorithm for factoring, it is likely that quantum computation is intrinsically more powerful than classical computation. At present, the best upper bound known for the power of quantum computation is that {{BQP}}\\subseteq {{AWPP}}, where {{AWPP}} is a classical complexity class (known to be included in {{PP}}, hence {{PSPACE}}). This work investigates limits on computational power that are imposed by simple physical, or information theoretic, principles. To this end, we define a circuit-based model of computation in a class of operationally-defined theories more general than quantum theory, and ask: what is the minimal set of physical assumptions under which the above inclusions still hold? We show that given only an assumption of tomographic locality (roughly, that multipartite states and transformations can be characterized by local measurements), efficient computations are contained in {{AWPP}}. This inclusion still holds even without assuming a basic notion of causality (where the notion is, roughly, that probabilities for outcomes cannot depend on future measurement choices). Following Aaronson, we extend the computational model by allowing post-selection on measurement outcomes. Aaronson showed that the corresponding quantum complexity class, {{PostBQP}}, is equal to {{PP}}. Given only the assumption of tomographic locality, the inclusion in {{PP}} still holds for post-selected computation in general theories. Hence in a world with post-selection, quantum theory is optimal for computation in the space of all operational theories. We then consider whether one can obtain relativized complexity results for general theories. It is not obvious how to define a sensible notion of a computational oracle in the general framework that reduces to the standard notion in the quantum case. Nevertheless, it is possible to define computation relative to a ‘classical oracle’. Then, we show there exists a classical oracle relative to which efficient computation in any theory satisfying the causality assumption does not include {{NP}}.

Efficient tomography of a quantum many-body system

NASA Astrophysics Data System (ADS)

Lanyon, B. P.; Maier, C.; Holzäpfel, M.; Baumgratz, T.; Hempel, C.; Jurcevic, P.; Dhand, I.; Buyskikh, A. S.; Daley, A. J.; Cramer, M.; Plenio, M. B.; Blatt, R.; Roos, C. F.

2017-12-01

Quantum state tomography is the standard technique for estimating the quantum state of small systems. But its application to larger systems soon becomes impractical as the required resources scale exponentially with the size. Therefore, considerable effort is dedicated to the development of new characterization tools for quantum many-body states. Here we demonstrate matrix product state tomography, which is theoretically proven to allow for the efficient and accurate estimation of a broad class of quantum states. We use this technique to reconstruct the dynamical state of a trapped-ion quantum simulator comprising up to 14 entangled and individually controlled spins: a size far beyond the practical limits of quantum state tomography. Our results reveal the dynamical growth of entanglement and describe its complexity as correlations spread out during a quench: a necessary condition for future demonstrations of better-than-classical performance. Matrix product state tomography should therefore find widespread use in the study of large quantum many-body systems and the benchmarking and verification of quantum simulators and computers.

Assessing the Performance of Classical Test Theory Item Discrimination Estimators in Monte Carlo Simulations

ERIC Educational Resources Information Center

Bazaldua, Diego A. Luna; Lee, Young-Sun; Keller, Bryan; Fellers, Lauren

2017-01-01

The performance of various classical test theory (CTT) item discrimination estimators has been compared in the literature using both empirical and simulated data, resulting in mixed results regarding the preference of some discrimination estimators over others. This study analyzes the performance of various item discrimination estimators in CTT:…

Quantum Speed Limits across the Quantum-to-Classical Transition

NASA Astrophysics Data System (ADS)

Shanahan, B.; Chenu, A.; Margolus, N.; del Campo, A.

2018-02-01

Quantum speed limits set an upper bound to the rate at which a quantum system can evolve. Adopting a phase-space approach, we explore quantum speed limits across the quantum-to-classical transition and identify equivalent bounds in the classical world. As a result, and contrary to common belief, we show that speed limits exist for both quantum and classical systems. As in the quantum domain, classical speed limits are set by a given norm of the generator of time evolution.

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators.

PubMed

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H-S; Ahn, Jaewook

2018-05-04

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators

NASA Astrophysics Data System (ADS)

Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H.-S.; Ahn, Jaewook

2018-05-01

Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

The role of the tunneling matrix element and nuclear reorganization in the design of quantum-dot cellular automata molecules

NASA Astrophysics Data System (ADS)

Henry, Jackson; Blair, Enrique P.

2018-02-01

Mixed-valence molecules provide an implementation for a high-speed, energy-efficient paradigm for classical computing known as quantum-dot cellular automata (QCA). The primitive device in QCA is a cell, a structure with multiple quantum dots and a few mobile charges. A single mixed-valence molecule can function as a cell, with redox centers providing quantum dots. The charge configuration of a molecule encodes binary information, and device switching occurs via intramolecular electron transfer between dots. Arrays of molecular cells adsorbed onto a substrate form QCA logic. Individual cells in the array are coupled locally via the electrostatic electric field. This device networking enables general-purpose computing. Here, a quantum model of a two-dot molecule is built in which the two-state electronic system is coupled to the dominant nuclear vibrational mode via a reorganization energy. This model is used to explore the effects of the electronic inter-dot tunneling (coupling) matrix element and the reorganization energy on device switching. A semi-classical reduction of the model also is made to investigate the competition between field-driven device switching and the electron-vibrational self-trapping. A strong electron-vibrational coupling (high reorganization energy) gives rise to self-trapping, which inhibits the molecule's ability to switch. Nonetheless, there remains an expansive area in the tunneling-reorganization phase space where molecules can support adequate tunneling. Thus, the relationship between the tunneling matrix element and the reorganization energy affords significant leeway in the design of molecules viable for QCA applications.

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE PAGES

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

2018-03-22

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sornborger, Andrew Tyler; Stancil, Phillip; Geller, Michael R.

Here, one of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputedmore » potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born–Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3–8 channels and circuit depths < 1000.« less

Toward prethreshold gate-based quantum simulation of chemical dynamics: using potential energy surfaces to simulate few-channel molecular collisions

NASA Astrophysics Data System (ADS)

Sornborger, Andrew T.; Stancil, Phillip; Geller, Michael R.

2018-05-01

One of the most promising applications of an error-corrected universal quantum computer is the efficient simulation of complex quantum systems such as large molecular systems. In this application, one is interested in both the electronic structure such as the ground state energy and dynamical properties such as the scattering cross section and chemical reaction rates. However, most theoretical work and experimental demonstrations have focused on the quantum computation of energies and energy surfaces. In this work, we attempt to make the prethreshold (not error-corrected) quantum simulation of dynamical properties practical as well. We show that the use of precomputed potential energy surfaces and couplings enables the gate-based simulation of few-channel but otherwise realistic molecular collisions. Our approach is based on the widely used Born-Oppenheimer approximation for the structure problem coupled with a semiclassical method for the dynamics. In the latter the electrons are treated quantum mechanically but the nuclei are classical, which restricts the collisions to high energy or temperature (typically above ≈ 10 eV). By using operator splitting techniques optimized for the resulting time-dependent Hamiltonian simulation problem, we give several physically realistic collision examples, with 3-8 channels and circuit depths < 1000.

Dynamics of Topological Excitations in a Model Quantum Spin Ice

NASA Astrophysics Data System (ADS)

Huang, Chun-Jiong; Deng, Youjin; Wan, Yuan; Meng, Zi Yang

2018-04-01

We study the quantum spin dynamics of a frustrated X X Z model on a pyrochlore lattice by using large-scale quantum Monte Carlo simulation and stochastic analytic continuation. In the low-temperature quantum spin ice regime, we observe signatures of coherent photon and spinon excitations in the dynamic spin structure factor. As the temperature rises to the classical spin ice regime, the photon disappears from the dynamic spin structure factor, whereas the dynamics of the spinon remain coherent in a broad temperature window. Our results provide experimentally relevant, quantitative information for the ongoing pursuit of quantum spin ice materials.

Quantum computation and analysis of Wigner and Husimi functions: toward a quantum image treatment.

PubMed

Terraneo, M; Georgeot, B; Shepelyansky, D L

2005-06-01

We study the efficiency of quantum algorithms which aim at obtaining phase-space distribution functions of quantum systems. Wigner and Husimi functions are considered. Different quantum algorithms are envisioned to build these functions, and compared with the classical computation. Different procedures to extract more efficiently information from the final wave function of these algorithms are studied, including coarse-grained measurements, amplitude amplification, and measure of wavelet-transformed wave function. The algorithms are analyzed and numerically tested on a complex quantum system showing different behavior depending on parameters: namely, the kicked rotator. The results for the Wigner function show in particular that the use of the quantum wavelet transform gives a polynomial gain over classical computation. For the Husimi distribution, the gain is much larger than for the Wigner function and is larger with the help of amplitude amplification and wavelet transforms. We discuss the generalization of these results to the simulation of other quantum systems. We also apply the same set of techniques to the analysis of real images. The results show that the use of the quantum wavelet transform allows one to lower dramatically the number of measurements needed, but at the cost of a large loss of information.

Enhanced Si-O Bond Breaking in Silica Glass by Water Dimer: A Hybrid Quantum-Classical Simulation Study

NASA Astrophysics Data System (ADS)

Kouno, Takahisa; Ogata, Shuji; Shimada, Takaaki; Tamura, Tomoyuki; Kobayashi, Ryo

2016-05-01

A hybrid quantum-classical simulation of a 4,608-atom silica glass is performed at a temperature of 400 K with either a water monomer or dimer inserted in a void. The quantum region that includes the water and the surrounding atoms is treated by the density-functional theory (DFT). During a simulation, the silica glass is gradually compressed or expanded. No Si-O bond breaking occurs with a water monomer until the silica glass collapses. With a water dimer, we find that Si-O bond breaking occurs through three steps in 3 out of 24 compression cases: (i) H-transfer as 2H2O → OH- + H3O+ accompanied by the adsorption of OH- at a strained Si to make it five-coordinated, (ii) breaking of a Si-O bond that originates from the five-coordinated Si, and (iii) H-transfer from H3O+ to the O of the broken Si-O bond. A separate DFT calculation confirms that the barrier energy of the bond breaking with a water dimer under compression is smaller than that with a water monomer and that the barrier energy decreases significantly when the silica glass is compressed further.

GENERAL: Thermal entanglement and teleportation of a thermally mixed entangled state of a Heisenberg chain through a Werner state

NASA Astrophysics Data System (ADS)

Huang, Li-Yuan; Fang, Mao-Fa

2008-07-01

The thermal entanglement and teleportation of a thermally mixed entangled state of a two-qubit Heisenberg XXX chain under the Dzyaloshinski-Moriya (DM) anisotropic antisymmetric interaction through a noisy quantum channel given by a Werner state is investigated. The dependences of the thermal entanglement of the teleported state on the DM coupling constant, the temperature and the entanglement of the noisy quantum channel are studied in detail for both the ferromagnetic and the antiferromagnetic cases. The result shows that a minimum entanglement of the noisy quantum channel must be provided in order to realize the entanglement teleportation. The values of fidelity of the teleported state are also studied for these two cases. It is found that under certain conditions, we can transfer an initial state with a better fidelity than that for any classical communication protocol.

Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register.

PubMed

Wang, Ya; Dolde, Florian; Biamonte, Jacob; Babbush, Ryan; Bergholm, Ville; Yang, Sen; Jakobi, Ingmar; Neumann, Philipp; Aspuru-Guzik, Alán; Whitfield, James D; Wrachtrup, Jörg

2015-08-25

Ab initio computation of molecular properties is one of the most promising applications of quantum computing. While this problem is widely believed to be intractable for classical computers, efficient quantum algorithms exist which have the potential to vastly accelerate research throughput in fields ranging from material science to drug discovery. Using a solid-state quantum register realized in a nitrogen-vacancy (NV) defect in diamond, we compute the bond dissociation curve of the minimal basis helium hydride cation, HeH(+). Moreover, we report an energy uncertainty (given our model basis) of the order of 10(-14) hartree, which is 10 orders of magnitude below the desired chemical precision. As NV centers in diamond provide a robust and straightforward platform for quantum information processing, our work provides an important step toward a fully scalable solid-state implementation of a quantum chemistry simulator.

Generalized classical and quantum signal theories

NASA Astrophysics Data System (ADS)

Rundblad, E.; Labunets, V.; Novak, P.

2005-05-01

In this paper we develop two topics and show their inter- and cross-relation. The first centers on general notions of the generalized classical signal theory on finite Abelian hypergroups. The second concerns the generalized quantum hyperharmonic analysis of quantum signals (Hermitean operators associated with classical signals). We study classical and quantum generalized convolution hypergroup algebras of classical and quantum signals.

Competing Spin Liquids and Hidden Spin-Nematic Order in Spin Ice with Frustrated Transverse Exchange

NASA Astrophysics Data System (ADS)

Taillefumier, Mathieu; Benton, Owen; Yan, Han; Jaubert, L. D. C.; Shannon, Nic

2017-10-01

Frustration in magnetic interactions can give rise to disordered ground states with subtle and beautiful properties. The spin ices Ho2 Ti2 O7 and Dy2 Ti2 O7 exemplify this phenomenon, displaying a classical spin-liquid state, with fractionalized magnetic-monopole excitations. Recently, there has been great interest in closely related "quantum spin-ice" materials, following the realization that anisotropic exchange interactions could convert spin ice into a massively entangled, quantum spin liquid, where magnetic monopoles become the charges of an emergent quantum electrodynamics. Here we show that even the simplest model of a quantum spin ice, the XXZ model on the pyrochlore lattice, can realize a still-richer scenario. Using a combination of classical Monte Carlo simulation, semiclassical molecular-dynamics simulation, and analytic field theory, we explore the properties of this model for frustrated transverse exchange. We find not one, but three competing forms of spin liquid, as well as a phase with hidden, spin-nematic order. We explore the experimental signatures of each of these different states, making explicit predictions for inelastic neutron scattering. These results show an intriguing similarity to experiments on a range of pyrochlore oxides.

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops

NASA Astrophysics Data System (ADS)

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M . The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BD I0 (chiral orthogonal class with no zero modes), BD I1 (chiral orthogonal class with one zero mode), and C I (antichiral orthogonal class) as well as the standard symmetry class A I (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Quantum chaos for nonstandard symmetry classes in the Feingold-Peres model of coupled tops.

PubMed

Fan, Yiyun; Gnutzmann, Sven; Liang, Yuqi

2017-12-01

We consider two coupled quantum tops with angular momentum vectors L and M. The coupling Hamiltonian defines the Feingold-Peres model, which is a known paradigm of quantum chaos. We show that this model has a nonstandard symmetry with respect to the Altland-Zirnbauer tenfold symmetry classification of quantum systems, which extends the well-known threefold way of Wigner and Dyson (referred to as "standard" symmetry classes here). We identify the nonstandard symmetry classes BDI_{0} (chiral orthogonal class with no zero modes), BDI_{1} (chiral orthogonal class with one zero mode), and CI (antichiral orthogonal class) as well as the standard symmetry class AI (orthogonal class). We numerically analyze the specific spectral quantum signatures of chaos related to the nonstandard symmetries. In the microscopic density of states and in the distribution of the lowest positive energy eigenvalue, we show that the Feingold-Peres model follows the predictions of the Gaussian ensembles of random-matrix theory in the appropriate symmetry class if the corresponding classical dynamics is chaotic. In a crossover to mixed and near-integrable classical dynamics, we show that these signatures disappear or strongly change.

Duration of classicality in highly degenerate interacting Bosonic systems

DOE PAGES

Sikivie, Pierre; Todarello, Elisa M.

2017-04-28

We study sets of oscillators that have high quantum occupancy and that interact by exchanging quanta. It is shown by analytical arguments and numerical simulation that such systems obey classical equations of motion only on time scales of order their relaxation time τ and not longer than that. The results are relevant to the cosmology of axions and axion-like particles.

Non-Markovian Complexity in the Quantum-to-Classical Transition

PubMed Central

Xiong, Heng-Na; Lo, Ping-Yuan; Zhang, Wei-Min; Feng, Da Hsuan; Nori, Franco

2015-01-01

The quantum-to-classical transition is due to environment-induced decoherence, and it depicts how classical dynamics emerges from quantum systems. Previously, the quantum-to-classical transition has mainly been described with memory-less (Markovian) quantum processes. Here we study the complexity of the quantum-to-classical transition through general non-Markovian memory processes. That is, the influence of various reservoirs results in a given initial quantum state evolving into one of the following four scenarios: thermal state, thermal-like state, quantum steady state, or oscillating quantum nonstationary state. In the latter two scenarios, the system maintains partial or full quantum coherence due to the strong non-Markovian memory effect, so that in these cases, the quantum-to-classical transition never occurs. This unexpected new feature provides a new avenue for the development of future quantum technologies because the remaining quantum oscillations in steady states are decoherence-free. PMID:26303002

Emergence of coherence and the dynamics of quantum phase transitions

PubMed Central

Braun, Simon; Friesdorf, Mathis; Hodgman, Sean S.; Schreiber, Michael; Ronzheimer, Jens Philipp; Riera, Arnau; del Rey, Marco; Bloch, Immanuel; Eisert, Jens

2015-01-01

The dynamics of quantum phase transitions pose one of the most challenging problems in modern many-body physics. Here, we study a prototypical example in a clean and well-controlled ultracold atom setup by observing the emergence of coherence when crossing the Mott insulator to superfluid quantum phase transition. In the 1D Bose–Hubbard model, we find perfect agreement between experimental observations and numerical simulations for the resulting coherence length. We, thereby, perform a largely certified analog quantum simulation of this strongly correlated system reaching beyond the regime of free quasiparticles. Experimentally, we additionally explore the emergence of coherence in higher dimensions, where no classical simulations are available, as well as for negative temperatures. For intermediate quench velocities, we observe a power-law behavior of the coherence length, reminiscent of the Kibble–Zurek mechanism. However, we find nonuniversal exponents that cannot be captured by this mechanism or any other known model. PMID:25775515

Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations

NASA Technical Reports Server (NTRS)

Kikuchi, Hideaki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya; Shimojo, Fuyuki; Saini, Subhash

2003-01-01

Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.

Witnessing eigenstates for quantum simulation of Hamiltonian spectra

PubMed Central

Santagati, Raffaele; Wang, Jianwei; Gentile, Antonio A.; Paesani, Stefano; Wiebe, Nathan; McClean, Jarrod R.; Morley-Short, Sam; Shadbolt, Peter J.; Bonneau, Damien; Silverstone, Joshua W.; Tew, David P.; Zhou, Xiaoqi; O’Brien, Jeremy L.; Thompson, Mark G.

2018-01-01

The efficient calculation of Hamiltonian spectra, a problem often intractable on classical machines, can find application in many fields, from physics to chemistry. We introduce the concept of an “eigenstate witness” and, through it, provide a new quantum approach that combines variational methods and phase estimation to approximate eigenvalues for both ground and excited states. This protocol is experimentally verified on a programmable silicon quantum photonic chip, a mass-manufacturable platform, which embeds entangled state generation, arbitrary controlled unitary operations, and projective measurements. Both ground and excited states are experimentally found with fidelities >99%, and their eigenvalues are estimated with 32 bits of precision. We also investigate and discuss the scalability of the approach and study its performance through numerical simulations of more complex Hamiltonians. This result shows promising progress toward quantum chemistry on quantum computers. PMID:29387796

Verifiable fault tolerance in measurement-based quantum computation

NASA Astrophysics Data System (ADS)

Fujii, Keisuke; Hayashi, Masahito

2017-09-01

Quantum systems, in general, cannot be simulated efficiently by a classical computer, and hence are useful for solving certain mathematical problems and simulating quantum many-body systems. This also implies, unfortunately, that verification of the output of the quantum systems is not so trivial, since predicting the output is exponentially hard. As another problem, the quantum system is very delicate for noise and thus needs an error correction. Here, we propose a framework for verification of the output of fault-tolerant quantum computation in a measurement-based model. In contrast to existing analyses on fault tolerance, we do not assume any noise model on the resource state, but an arbitrary resource state is tested by using only single-qubit measurements to verify whether or not the output of measurement-based quantum computation on it is correct. Verifiability is equipped by a constant time repetition of the original measurement-based quantum computation in appropriate measurement bases. Since full characterization of quantum noise is exponentially hard for large-scale quantum computing systems, our framework provides an efficient way to practically verify the experimental quantum error correction.

A discussion on the origin of quantum probabilities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holik, Federico, E-mail: olentiev2@gmail.com; Departamento de Matemática - Ciclo Básico Común, Universidad de Buenos Aires - Pabellón III, Ciudad Universitaria, Buenos Aires; Sáenz, Manuel

We study the origin of quantum probabilities as arising from non-Boolean propositional-operational structures. We apply the method developed by Cox to non distributive lattices and develop an alternative formulation of non-Kolmogorovian probability measures for quantum mechanics. By generalizing the method presented in previous works, we outline a general framework for the deduction of probabilities in general propositional structures represented by lattices (including the non-distributive case). -- Highlights: •Several recent works use a derivation similar to that of R.T. Cox to obtain quantum probabilities. •We apply Cox’s method to the lattice of subspaces of the Hilbert space. •We obtain a derivationmore » of quantum probabilities which includes mixed states. •The method presented in this work is susceptible to generalization. •It includes quantum mechanics and classical mechanics as particular cases.« less

Semiclassical evaluation of quantum fidelity

NASA Astrophysics Data System (ADS)

Vanicek, Jiri

2004-03-01

We present a numerically feasible semiclassical method to evaluate quantum fidelity (Loschmidt echo) in a classically chaotic system. It was thought that such evaluation would be intractable, but instead we show that a uniform semiclassical expression not only is tractable but it gives remarkably accurate numerical results for the standard map in both the Fermi-golden-rule and Lyapunov regimes. Because it allows a Monte-Carlo evaluation, this uniform expression is accurate at times where there are 10^70 semiclassical contributions. Remarkably, the method also explicitly contains the ``building blocks'' of analytical theories of recent literature, and thus permits a direct test of approximations made by other authors in these regimes, rather than an a posteriori comparison with numerical results. We explain in more detail the extended validity of the classical perturbation approximation and thus provide a ``defense" of the linear response theory from the famous Van Kampen objection. We point out the potential use of our uniform expression in other areas because it gives a most direct link between the quantum Feynman propagator based on the path integral and the semiclassical Van Vleck propagator based on the sum over classical trajectories. Finally, we test the applicability of our method in integrable and mixed systems.

Quantum Field Theories Coupled to Supergravity: AdS/CFT and Local Couplings

NASA Astrophysics Data System (ADS)

Große, Johannes

2007-11-01

This article is based on my PhD thesis and covers the following topics: Holographic meson spectra in a dilaton flow background, the mixed Coulomb-Higgs branch in terms of instantons on D7 branes, and a dual description of heavy-light mesons. Moreover, in a second part the conformal anomaly of four dimensional supersymmetric quantum field theories coupled to classical N=1 supergravity is explored in a superfield formulation. The complete basis for the anomaly and consistency conditions, which arise from cohomological considerations, are given. Possible implications for an extension of Zamolodchikov's c-theorem to four dimensional supersymmetric quantum field theories are discussed.

Classical investigation of long-range coherence in biological systems

NASA Astrophysics Data System (ADS)

Preto, Jordane

2016-12-01

Almost five decades ago, H. Fröhlich [H. Fröhlich, "Long-range coherence and energy storage in biological systems," Int. J. Quantum Chem. 2(5), 641-649 (1968)] reported, on a theoretical basis, that the excitation of quantum modes of vibration in contact with a thermal reservoir may lead to steady states, where under high enough rate of energy supply, only specific low-frequency modes of vibration are strongly excited. This nonlinear phenomenon was predicted to occur in biomolecular systems, which are known to exhibit complex vibrational spectral properties, especially in the terahertz frequency domain. However, since the effects of terahertz or lower-frequency modes are mainly classical at physiological temperatures, there are serious doubts that Fröhlich's quantum description can be applied to predict such a coherent behavior in a biological environment, as suggested by the author. In addition, a quantum formalism makes the phenomenon hard to investigate using realistic molecular dynamics simulations (MD) as they are usually based on the classical principles. In the current paper, we provide a general classical Hamiltonian description of a nonlinear open system composed of many degrees of freedom (biomolecular structure) excited by an external energy source. It is shown that a coherent behaviour similar to Fröhlich's effect is to be expected in the classical case for a given range of parameter values. Thus, the supplied energy is not completely thermalized but stored in a highly ordered fashion. The connection between our Hamiltonian description, carried out in the space of normal modes, and a more standard treatment in the physical space is emphasized in order to facilitate the prediction of the effect from MD simulations. It is shown how such a coherent phenomenon may induce long-range resonance effects that could be of critical importance at the biomolecular level. The present work is motivated by recent experimental evidences of long-lived excited low-frequency modes in protein structures, which were reported as a consequence of the Fröhlich's effect.

Explicit polarization: a quantum mechanical framework for developing next generation force fields.

PubMed

Gao, Jiali; Truhlar, Donald G; Wang, Yingjie; Mazack, Michael J M; Löffler, Patrick; Provorse, Makenzie R; Rehak, Pavel

2014-09-16

Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit analytic force fields. In this spirit, this approach is called a quantum mechanical force field (QMFF). X-Pol is a general fragment method for electronic structure calculations based on the partition of a condensed-phase or macromolecular system into subsystems ("fragments") to achieve computational efficiency. Here, intrafragment energy and the mutual electronic polarization of interfragment interactions are treated explicitly using quantum mechanics. X-Pol can be used as a general, multilevel electronic structure model for macromolecular systems, and it can also serve as a new-generation force field. As a quantum chemical model, a variational many-body (VMB) expansion approach is used to systematically improve interfragment interactions, including exchange repulsion, charge delocalization, dispersion, and other correlation energies. As a quantum mechanical force field, these energy terms are approximated by empirical functions in the spirit of conventional molecular mechanics. This Account first reviews the formulation of X-Pol, in the full variationally correct version, in the faster embedded version, and with systematic many-body improvements. We discuss illustrative examples involving water clusters (which show the power of two-body corrections), ethylmethylimidazolium acetate ionic liquids (which reveal that the amount of charge transfer between anion and cation is much smaller than what has been assumed in some classical simulations), and a solvated protein in aqueous solution (which shows that the average charge distribution of carbonyl groups along the polypeptide chain depends strongly on their position in the sequence, whereas they are fixed in most classical force fields). The development of QMFFs also offers an opportunity to extend the accuracy of biochemical simulations to areas where classical force fields are often insufficient, especially in the areas of spectroscopy, reactivity, and enzyme catalysis.

A Quantum Non-Demolition Parity measurement in a mixed-species trapped-ion quantum processor

NASA Astrophysics Data System (ADS)

Marinelli, Matteo; Negnevitsky, Vlad; Lo, Hsiang-Yu; Flühmann, Christa; Mehta, Karan; Home, Jonathan

2017-04-01

Quantum non-demolition measurements of multi-qubit systems are an important tool in quantum information processing, in particular for syndrome extraction in quantum error correction. We have recently demonstrated a protocol for quantum non-demolition measurement of the parity of two beryllium ions by detection of a co-trapped calcium ion. The measurement requires a sequence of quantum gates between the three ions, using mixed-species gates between beryllium hyperfine qubits and a calcium optical qubit. Our work takes place in a multi-zone segmented trap setup in which we have demonstrated high fidelity control of both species and multi-well ion shuttling. The advantage of using two species of ion is that we can individually manipulate and read out the state of each ion species without disturbing the internal state of the other. The methods demonstrated here can be used for quantum error correcting codes as well as quantum metrology and are key ingredients for realizing a hybrid universal quantum computer based on trapped ions. Mixed-species control may also enable the investigation of new avenues in quantum simulation and quantum state control. left the group and working in a company now.

Quantum-like model of brain's functioning: decision making from decoherence.

PubMed

Asano, Masanari; Ohya, Masanori; Tanaka, Yoshiharu; Basieva, Irina; Khrennikov, Andrei

2011-07-21

We present a quantum-like model of decision making in games of the Prisoner's Dilemma type. By this model the brain processes information by using representation of mental states in a complex Hilbert space. Driven by the master equation the mental state of a player, say Alice, approaches an equilibrium point in the space of density matrices (representing mental states). This equilibrium state determines Alice's mixed (i.e., probabilistic) strategy. We use a master equation in which quantum physics describes the process of decoherence as the result of interaction with environment. Thus our model is a model of thinking through decoherence of the initially pure mental state. Decoherence is induced by the interaction with memory and the external mental environment. We study (numerically) the dynamics of quantum entropy of Alice's mental state in the process of decision making. We also consider classical entropy corresponding to Alice's choices. We introduce a measure of Alice's diffidence as the difference between classical and quantum entropies of Alice's mental state. We see that (at least in our model example) diffidence decreases (approaching zero) in the process of decision making. Finally, we discuss the problem of neuronal realization of quantum-like dynamics in the brain; especially roles played by lateral prefrontal cortex or/and orbitofrontal cortex. Copyright © 2011 Elsevier Ltd. All rights reserved.

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

NASA Technical Reports Server (NTRS)

Ma, Q.; Boulet, C.; Tipping, R. H.

2015-01-01

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Comparison of Quantum and Classical Monte Carlo on a Simple Model Phase Transition

NASA Astrophysics Data System (ADS)

Cohen, D. E.; Cohen, R. E.

2005-12-01

Most simulations of phase transitions in minerals use classical molecular dynamics or classical Monte Carlo. However, it is known that in some cases, quantum effects are quite large, even for perovskite oxides [1]. We have studied the simplest model of a phase transition where this can be tested, that of interacting of double wells with an infinite- range interaction. The energy is E = ∑i (-A xi2 + B xi4 + ξ xi) . We used the same parameters used in a study of vibrational spectra and soft- mode behavior [4], A=0.01902, B=0.14294, ξ=0.025 in Hartree atomic units. This gives Tc of about 400 K. We varied the oscillator mass from 18 to 100. Classical Monte Carlo and path integral Monte Carlo (PIMC) were performed on this model. The maximum effect was for the lightest mass, in which PIMC gave a 75K lower Tc than the classical simulation. This is similar to the reduction in Tc observed in PIMC simulations for BaTiO3 at zero pressure [1]. We will explore the effects of varying the well depths. Shallower wells would show a greater quantum effect, as was seen in the high pressure BaTiO3 simulations, since pressure reduces the double well depths [5]. [1] Iniguez, J. & Vanderbilt, D. First-principles study of the temperature-pressure phase diagram of BaTiO3. Phys. Rev. Lett. 89, 115503 (2002). [2] Gillis, N. S. & Koehler, T. R. Phase transitions in a simple model ferroelectric-- -comparison of exact and variational treatments of a molecular-field Hamiltonian. Phys. Rev. B 9, 3806 (1974). [3] Koehler, T. R. & Gillis, N. S. Phase Transitions in a Model of Interacting Anharmonic Oscillators. Phys. Rev. B 7, 4980 (1973). [4] Flocken, J. W., Guenther, R. A., Hardy, J. R. & Boyer, L. L. Dielectric response spectrum of a damped one-dimensional double-well oscillator. Phys. Rev. B 40, 11496-11501 (1989). [5] Cohen, R. E. Origin of ferroelectricity in oxide ferroelectrics and the difference in ferroelectric behavior of BaTiO3 and PbTiO3. Nature 358, 136-138 (1992).

Editorial:

NASA Astrophysics Data System (ADS)

Wald, Robert M.

2004-01-01

I am very pleased to be assuming the Editorship of Classical and Quantum Gravity for the next five years. I hope to continue the successful policies that have made this journal well known for its openness to new developments in the field, for the efficiency of its editorial process, and for the quality and importance of its articles. Classical and Quantum Gravity has truly blossomed under the guidance of its previous Editors-in-Chief, Malcolm MacCallum, Kellogg Stelle, Gary Gibbons and Hermann Nicolai. During the past 12 months, a total of 847 manuscripts have been submitted, representing an increase of nearly 50% over the past four years alone. Beginning in 2000, the frequency of publication was increased from 12 to 24 issues per year. The rate of full-text downloads is now 7200 per month, nearly a three-fold increase over four years. For regular manuscripts, the average time between receipt and first decision now stands at only 59 days, the receipt-to-acceptance time is now only 72 days, and the receipt-to-online publication time is only 116 days. The corresponding times for letters are 36 days, 44 days and 62 days, respectively. Much of the improvement in refereeing and publication times can be directly attributed to the state-of-the art Web-based refereeing system, maintained by the able administration of the IOP editorial team, consisting of Andrew Wray, Joe Tennant, Joanne Rowse and Susannah Bruce. Both the growth in journal size and the decrease in publication times have been accomplished without any decrease in quality. As one objective measure of this, the 'impact factor' index of Classical and Quantum Gravity has risen steadily over the past four years. Even more significantly, Classical and Quantum Gravity has undergone major intellectual growth since its founding. In 1984, modern string theory was in the process of being born, the subject of 'loop quantum gravity' did not exist at all, 'new inflation' truly was 'new', and the possibility of observing gravitational radiation by laser interferometry was not much more than a dream. Similarly, neither the power of modern desktop computers nor the wealth of present cosmological data was widely anticipated. The subjects of 'classical and quantum gravity' were very different in 1984 from what they are in 2004, but the journal Classical and Quantum Gravity has kept up with the changes and developments (and, in some cases, revolutions) that have occurred in these areas. Much of this openness towards new developments in the field can be attributed to the distinguished Editorial Board of Classical and Quantum Gravity, comprising a very broad mix of leading researchers, many of whom are working at the cutting edge of research in their sub-fields. My goal during the next five years is to maintain the open and forward-looking approach that has been characteristic of Classical and Quantum Gravity, while at the same time ensuring that the highest intellectual standards are applied to all work published by the journal.

Theoretical study of dynamic electron-spin-polarization via the doublet-quartet quantum-mixed state and time-resolved ESR spectra of the quartet high-spin state.

PubMed

Teki, Yoshio; Matsumoto, Takafumi

2011-04-07

The mechanism of the unique dynamic electron polarization of the quartet (S = 3/2) high-spin state via a doublet-quartet quantum-mixed state and detail theoretical calculations of the population transfer are reported. By the photo-induced electron transfer, the quantum-mixed charge-separate state is generated in acceptor-donor-radical triad (A-D-R). This mechanism explains well the unique dynamic electron polarization of the quartet state of A-D-R. The generation of the selectively populated quantum-mixed state and its transfer to the strongly coupled pure quartet and doublet states have been treated both by a perturbation approach and by exact numerical calculations. The analytical solutions show that generation of the quantum-mixed states with the selective populations after de-coherence and/or accompanying the (complete) dephasing during the charge-recombination are essential for the unique dynamic electron polarization. Thus, the elimination of the quantum coherence (loss of the quantum information) is the key process for the population transfer from the quantum-mixed state to the quartet state. The generation of high-field polarization on the strongly coupled quartet state by the charge-recombination process can be explained by a polarization transfer from the quantum-mixed charge-separate state. Typical time-resolved ESR patterns of the quantum-mixed state and of the strongly coupled quartet state are simulated based on the generation mechanism of the dynamic electron polarization. The dependence of the spectral pattern of the quartet high-spin state has been clarified for the fine-structure tensor and the exchange interaction of the quantum-mixed state. The spectral pattern of the quartet state is not sensitive towards the fine-structure tensor of the quantum-mixed state, because this tensor contributes only as a perturbation in the population transfer to the spin-sublevels of the quartet state. Based on the stochastic Liouville equation, it is also discussed why the selective population in the quantum-mixed state is generated for the "finite field" spin-sublevels. The numerical calculations of the elimination of the quantum coherence (de-coherence and/or dephasing) are demonstrated. A new possibility of the enhanced intersystem crossing pathway in solution is also proposed.

QM/MM Molecular Dynamics Studies of Metal Binding Proteins

PubMed Central

Vidossich, Pietro; Magistrato, Alessandra

2014-01-01

Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. They played a particularly important role in metal binding proteins, where the electronic effects of transition metals have to be explicitly taken into account for the correct representation of the underlying biochemical process. In this review, after a brief description of the basic concepts of the QM/MM method, we provide an overview of its capabilities using selected examples taken from our work. Specifically, we will focus on heme peroxidases, metallo-β-lactamases, α-synuclein and ligase ribozymes to show how this approach is capable of describing the catalytic and/or structural role played by transition (Fe, Zn or Cu) and main group (Mg) metals. Applications will reveal how metal ions influence the formation and reduction of high redox intermediates in catalytic cycles and enhance drug metabolism, amyloidogenic aggregate formation and nucleic acid synthesis. In turn, it will become manifest that the protein frame directs and modulates the properties and reactivity of the metal ions. PMID:25006697

Dynamical Casimir Effect for Gaussian Boson Sampling.

PubMed

Peropadre, Borja; Huh, Joonsuk; Sabín, Carlos

2018-02-28

We show that the Dynamical Casimir Effect (DCE), realized on two multimode coplanar waveg-uide resonators, implements a gaussian boson sampler (GBS). The appropriate choice of the mirror acceleration that couples both resonators translates into the desired initial gaussian state and many-boson interference in a boson sampling network. In particular, we show that the proposed quantum simulator naturally performs a classically hard task, known as scattershot boson sampling. Our result unveils an unprecedented computational power of DCE, and paves the way for using DCE as a resource for quantum simulation.

Molecular dynamics simulations of dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Collins, L.A.; Kress, J.D.; Kwon, I.

1993-12-31

We have performed quantum molecular dynamics simulations of hot, dense plasmas of hydrogen over a range of temperatures(0.1-5eV) and densities(0.0625-5g/cc). We determine the forces quantum mechanically from density functional, extended Huckel, and tight binding techniques and move the nuclei according to the classical equations of motion. We determine pair-correlation functions, diffusion coefficients, and electrical conductivities. We find that many-body effects predominate in this regime. We begin to obtain agreement with the OCP and Thomas-Fermi models only at the higher temperatures and densities.

Synergies from using higher order symplectic decompositions both for ordinary differential equations and quantum Monte Carlo methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matuttis, Hans-Georg; Wang, Xiaoxing

Decomposition methods of the Suzuki-Trotter type of various orders have been derived in different fields. Applying them both to classical ordinary differential equations (ODEs) and quantum systems allows to judge their effectiveness and gives new insights for many body quantum mechanics where reference data are scarce. Further, based on data for 6 × 6 system we conclude that sampling with sign (minus-sign problem) is probably detrimental to the accuracy of fermionic simulations with determinant algorithms.

Optically simulating a quantum associative memory

NASA Astrophysics Data System (ADS)

Howell, John C.; Yeazell, John A.; Ventura, Dan

2000-10-01

This paper discusses the realization of a quantum associative memory using linear integrated optics. An associative memory produces a full pattern of bits when presented with only a partial pattern. Quantum computers have the potential to store large numbers of patterns and hence have the ability to far surpass any classical neural-network realization of an associative memory. In this work two three-qubit associative memories will be discussed using linear integrated optics. In addition, corrupted, invented and degenerate memories are discussed.

Evolution of entanglement between distinguishable light states.

PubMed

Stevenson, R Mark; Hudson, Andrew J; Bennett, Anthony J; Young, Robert J; Nicoll, Christine A; Ritchie, David A; Shields, Andrew J

2008-10-24

We investigate the evolution of quantum correlations over the lifetime of a multiphoton state. Measurements reveal time-dependent oscillations of the entanglement fidelity for photon pairs created by a single semiconductor quantum dot. The oscillations are attributed to the phase acquired in the intermediate, nondegenerate, exciton-photon state and are consistent with simulations. We conclude that emission of photon pairs by a typical quantum dot with finite polarization splitting is in fact entangled in a time-evolving state, and not classically correlated as previously regarded.

Quantum annealing of the traveling-salesman problem.

PubMed

Martonák, Roman; Santoro, Giuseppe E; Tosatti, Erio

2004-11-01

We propose a path-integral Monte Carlo quantum annealing scheme for the symmetric traveling-salesman problem, based on a highly constrained Ising-like representation, and we compare its performance against standard thermal simulated annealing. The Monte Carlo moves implemented are standard, and consist in restructuring a tour by exchanging two links (two-opt moves). The quantum annealing scheme, even with a drastically simple form of kinetic energy, appears definitely superior to the classical one, when tested on a 1002-city instance of the standard TSPLIB.

Magnetic resonance: Using computer simulations and visualizations to connect quantum theory with classical concepts

NASA Astrophysics Data System (ADS)

Engelhardt, Larry

2015-12-01

We discuss how computers can be used to solve the ordinary differential equations that provide a quantum mechanical description of magnetic resonance. By varying the parameters in these equations and visually exploring how these parameters affect the results, students can quickly gain insights into the nature of magnetic resonance that go beyond the standard presentation found in quantum mechanics textbooks. The results were generated using an IPython notebook, which we provide as an online supplement with interactive plots and animations.

Monte Carlo simulation of a noisy quantum channel with memory.

PubMed

Akhalwaya, Ismail; Moodley, Mervlyn; Petruccione, Francesco

2015-10-01

The classical capacity of quantum channels is well understood for channels with uncorrelated noise. For the case of correlated noise, however, there are still open questions. We calculate the classical capacity of a forgetful channel constructed by Markov switching between two depolarizing channels. Techniques have previously been applied to approximate the output entropy of this channel and thus its capacity. In this paper, we use a Metropolis-Hastings Monte Carlo approach to numerically calculate the entropy. The algorithm is implemented in parallel and its performance is studied and optimized. The effects of memory on the capacity are explored and previous results are confirmed to higher precision.

Criticality in the quantum kicked rotor with a smooth potential.

PubMed

Dutta, Rina; Shukla, Pragya

2008-09-01

We investigate the possibility of an Anderson-type transition in the quantum kicked rotor with a smooth potential due to dynamical localization of the wave functions. Our results show the typical characteristics of a critical behavior, i.e., multifractal eigenfunctions and a scale-invariant level statistics at a critical kicking strength which classically corresponds to a mixed regime. This indicates the existence of a localization to delocalization transition in the quantum kicked rotor. Our study also reveals the possibility of other types of transition in the quantum kicked rotor, with a kicking strength well within the strongly chaotic regime. These transitions, driven by the breaking of exact symmetries, e.g., time reversal and parity, are similar to weak-localization transitions in disordered metals.

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy.

PubMed

Basire, Marie; Borgis, Daniel; Vuilleumier, Rodolphe

2013-08-14

Langevin dynamics coupled to a quantum thermal bath (QTB) allows for the inclusion of vibrational quantum effects in molecular dynamics simulations at virtually no additional computer cost. We investigate here the ability of the QTB method to reproduce the quantum Wigner distribution of a variety of model potentials, designed to assess the performances and limits of the method. We further compute the infrared spectrum of a multidimensional model of proton transfer in the gas phase and in solution, using classical trajectories sampled initially from the Wigner distribution. It is shown that for this type of system involving large anharmonicities and strong nonlinear coupling to the environment, the quantum thermal bath is able to sample the Wigner distribution satisfactorily and to account for both zero point energy and tunneling effects. It leads to quantum time correlation functions having the correct short-time behavior, and the correct associated spectral frequencies, but that are slightly too overdamped. This is attributed to the classical propagation approximation rather than the generation of the quantized initial conditions themselves.

On the hypothesis that quantum mechanism manifests classical mechanics: Numerical approach to the correspondence in search of quantum chaos

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Sang-Bong

1993-09-01

Quantum manifestation of classical chaos has been one of the extensively studied subjects for more than a decade. Yet clear understanding of its nature still remains to be an open question partly due to the lack of a canonical definition of quantum chaos. The classical definition seems to be unsuitable in quantum mechanics partly because of the Heisenberg quantum uncertainty. In this regard, quantum chaos is somewhat misleading and needs to be clarified at the very fundamental level of physics. Since it is well known that quantum mechanics is more fundamental than classical mechanics, the quantum description of classically chaoticmore » nature should be attainable in the limit of large quantum numbers. The focus of my research, therefore, lies on the correspondence principle for classically chaotic systems. The chaotic damped driven pendulum is mainly studied numerically using the split operator method that solves the time-dependent Schroedinger equation. For classically dissipative chaotic systems in which (multi)fractal strange attractors often emerge, several quantum dissipative mechanisms are also considered. For instance, Hoover`s and Kubo-Fox-Keizer`s approaches are studied with some computational analyses. But the notion of complex energy with non-Hermiticity is extensively applied. Moreover, the Wigner and Husimi distribution functions are examined with an equivalent classical distribution in phase-space, and dynamical properties of the wave packet in configuration and momentum spaces are also explored. The results indicate that quantum dynamics embraces classical dynamics although the classicalquantum correspondence fails to be observed in the classically chaotic regime. Even in the semi-classical limits, classically chaotic phenomena would eventually be suppressed by the quantum uncertainty.« less

Quantum image median filtering in the spatial domain

NASA Astrophysics Data System (ADS)

Li, Panchi; Liu, Xiande; Xiao, Hong

2018-03-01

Spatial filtering is one principal tool used in image processing for a broad spectrum of applications. Median filtering has become a prominent representation of spatial filtering because its performance in noise reduction is excellent. Although filtering of quantum images in the frequency domain has been described in the literature, and there is a one-to-one correspondence between linear spatial filters and filters in the frequency domain, median filtering is a nonlinear process that cannot be achieved in the frequency domain. We therefore investigated the spatial filtering of quantum image, focusing on the design method of the quantum median filter and applications in image de-noising. To this end, first, we presented the quantum circuits for three basic modules (i.e., Cycle Shift, Comparator, and Swap), and then, we design two composite modules (i.e., Sort and Median Calculation). We next constructed a complete quantum circuit that implements the median filtering task and present the results of several simulation experiments on some grayscale images with different noise patterns. Although experimental results show that the proposed scheme has almost the same noise suppression capacity as its classical counterpart, the complexity analysis shows that the proposed scheme can reduce the computational complexity of the classical median filter from the exponential function of image size n to the second-order polynomial function of image size n, so that the classical method can be speeded up.

Trajectory-based understanding of the quantum-classical transition for barrier scattering

NASA Astrophysics Data System (ADS)

Chou, Chia-Chun

2018-06-01

The quantum-classical transition of wave packet barrier scattering is investigated using a hydrodynamic description in the framework of a nonlinear Schrödinger equation. The nonlinear equation provides a continuous description for the quantum-classical transition of physical systems by introducing a degree of quantumness. Based on the transition equation, the transition trajectory formalism is developed to establish the connection between classical and quantum trajectories. The quantum-classical transition is then analyzed for the scattering of a Gaussian wave packet from an Eckart barrier and the decay of a metastable state. Computational results for the evolution of the wave packet and the transmission probabilities indicate that classical results are recovered when the degree of quantumness tends to zero. Classical trajectories are in excellent agreement with the transition trajectories in the classical limit, except in some regions where transition trajectories cannot cross because of the single-valuedness of the transition wave function. As the computational results demonstrate, the process that the Planck constant tends to zero is equivalent to the gradual removal of quantum effects originating from the quantum potential. This study provides an insightful trajectory interpretation for the quantum-classical transition of wave packet barrier scattering.

Removing the barrier to the calculation of activation energies

DOE PAGES

Mesele, Oluwaseun O.; Thompson, Ward H.

2016-10-06

Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

Tunable spin-spin interactions and entanglement of ions in separate potential wells.

PubMed

Wilson, A C; Colombe, Y; Brown, K R; Knill, E; Leibfried, D; Wineland, D J

2014-08-07

Quantum simulation--the use of one quantum system to simulate a less controllable one--may provide an understanding of the many quantum systems which cannot be modelled using classical computers. Considerable progress in control and manipulation has been achieved for various quantum systems, but one of the remaining challenges is the implementation of scalable devices. In this regard, individual ions trapped in separate tunable potential wells are promising. Here we implement the basic features of this approach and demonstrate deterministic tuning of the Coulomb interaction between two ions, independently controlling their local wells. The scheme is suitable for emulating a range of spin-spin interactions, but to characterize the performance of our set-up we select one that entangles the internal states of the two ions with a fidelity of 0.82(1) (the digit in parentheses shows the standard error of the mean). Extension of this building block to a two-dimensional network, which is possible using ion-trap microfabrication processes, may provide a new quantum simulator architecture with broad flexibility in designing and scaling the arrangement of ions and their mutual interactions. To perform useful quantum simulations, including those of condensed-matter phenomena such as the fractional quantum Hall effect, an array of tens of ions might be sufficient.

Emergent quantum mechanics without wavefunctions

NASA Astrophysics Data System (ADS)

Mesa Pascasio, J.; Fussy, S.; Schwabl, H.; Grössing, G.

2016-03-01

We present our model of an Emergent Quantum Mechanics which can be characterized by “realism without pre-determination”. This is illustrated by our analytic description and corresponding computer simulations of Bohmian-like “surreal” trajectories, which are obtained classically, i.e. without the use of any quantum mechanical tool such as wavefunctions. However, these trajectories do not necessarily represent ontological paths of particles but rather mappings of the probability density flux in a hydrodynamical sense. Modelling emergent quantum mechanics in a high-low intesity double slit scenario gives rise to the “quantum sweeper effect” with a characteristic intensity pattern. This phenomenon should be experimentally testable via weak measurement techniques.

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

PubMed

Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

2013-08-15

Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

Quantum Iterative Deepening with an Application to the Halting Problem

PubMed Central

Tarrataca, Luís; Wichert, Andreas

2013-01-01

Classical models of computation traditionally resort to halting schemes in order to enquire about the state of a computation. In such schemes, a computational process is responsible for signaling an end of a calculation by setting a halt bit, which needs to be systematically checked by an observer. The capacity of quantum computational models to operate on a superposition of states requires an alternative approach. From a quantum perspective, any measurement of an equivalent halt qubit would have the potential to inherently interfere with the computation by provoking a random collapse amongst the states. This issue is exacerbated by undecidable problems such as the Entscheidungsproblem which require universal computational models, e.g. the classical Turing machine, to be able to proceed indefinitely. In this work we present an alternative view of quantum computation based on production system theory in conjunction with Grover's amplitude amplification scheme that allows for (1) a detection of halt states without interfering with the final result of a computation; (2) the possibility of non-terminating computation and (3) an inherent speedup to occur during computations susceptible of parallelization. We discuss how such a strategy can be employed in order to simulate classical Turing machines. PMID:23520465

Robust quantum optimizer with full connectivity.

PubMed

Nigg, Simon E; Lörch, Niels; Tiwari, Rakesh P

2017-04-01

Quantum phenomena have the potential to speed up the solution of hard optimization problems. For example, quantum annealing, based on the quantum tunneling effect, has recently been shown to scale exponentially better with system size than classical simulated annealing. However, current realizations of quantum annealers with superconducting qubits face two major challenges. First, the connectivity between the qubits is limited, excluding many optimization problems from a direct implementation. Second, decoherence degrades the success probability of the optimization. We address both of these shortcomings and propose an architecture in which the qubits are robustly encoded in continuous variable degrees of freedom. By leveraging the phenomenon of flux quantization, all-to-all connectivity with sufficient tunability to implement many relevant optimization problems is obtained without overhead. Furthermore, we demonstrate the robustness of this architecture by simulating the optimal solution of a small instance of the nondeterministic polynomial-time hard (NP-hard) and fully connected number partitioning problem in the presence of dissipation.

A topological quantum optics interface

NASA Astrophysics Data System (ADS)

Barik, Sabyasachi; Karasahin, Aziz; Flower, Christopher; Cai, Tao; Miyake, Hirokazu; DeGottardi, Wade; Hafezi, Mohammad; Waks, Edo

2018-02-01

The application of topology in optics has led to a new paradigm in developing photonic devices with robust properties against disorder. Although considerable progress on topological phenomena has been achieved in the classical domain, the realization of strong light-matter coupling in the quantum domain remains unexplored. We demonstrate a strong interface between single quantum emitters and topological photonic states. Our approach creates robust counterpropagating edge states at the boundary of two distinct topological photonic crystals. We demonstrate the chiral emission of a quantum emitter into these modes and establish their robustness against sharp bends. This approach may enable the development of quantum optics devices with built-in protection, with potential applications in quantum simulation and sensing.

Interactive simulations for quantum key distribution

NASA Astrophysics Data System (ADS)

Kohnle, Antje; Rizzoli, Aluna

2017-05-01

Secure communication protocols are becoming increasingly important, e.g. for internet-based communication. Quantum key distribution (QKD) allows two parties, commonly called Alice and Bob, to generate a secret sequence of 0s and 1s called a key that is only known to themselves. Classically, Alice and Bob could never be certain that their communication was not compromised by a malicious eavesdropper. Quantum mechanics however makes secure communication possible. The fundamental principle of quantum mechanics that taking a measurement perturbs the system (unless the measurement is compatible with the quantum state) also applies to an eavesdropper. Using appropriate protocols to create the key, Alice and Bob can detect the presence of an eavesdropper by errors in their measurements. As part of the QuVis Quantum Mechanics Visualisation Project, we have developed a suite of four interactive simulations that demonstrate the basic principles of three different QKD protocols. The simulations use either polarised photons or spin 1/2 particles as physical realisations. The simulations and accompanying activities are freely available for use online or download, and run on a wide range of devices including tablets and PCs. Evaluation with students over three years was used to refine the simulations and activities. Preliminary studies show that the refined simulations and activities help students learn the basic principles of QKD at both the introductory and advanced undergraduate levels.

Operational framework for quantum measurement simulability

NASA Astrophysics Data System (ADS)

Guerini, Leonardo; Bavaresco, Jessica; Terra Cunha, Marcelo; Acín, Antonio

2017-09-01

We introduce a framework for simulating quantum measurements based on classical processing of a set of accessible measurements. Well-known concepts such as joint measurability and projective simulability naturally emerge as particular cases of our framework, but our study also leads to novel results and questions. First, a generalisation of joint measurability is derived, which yields a hierarchy for the incompatibility of sets of measurements. A similar hierarchy is defined based on the number of outcomes necessary to perform a simulation of a given measurement. This general approach also allows us to identify connections between different kinds of simulability and, in particular, we characterise the qubit measurements that are projective-simulable in terms of joint measurability. Finally, we discuss how our framework can be interpreted in the context of resource theories.

| NREL

Science.gov Websites

of NREL's Computational Science Center, where he uses electronic structure calculations and other introductory chemistry and physical chemistry. Research Interests Electronic structure and dynamics in the quantum/classical molecular dynamics simulation|Coupling of molecular electronic structure to

Carbon Nanotube Based Molecular Electronics and Motors: A View from Classical and Quantum Dynamics Simulations

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Saini, Subhash (Technical Monitor)

1998-01-01

The tubular forms of fullerenes popularly known as carbon nanotubes are experimentally produced as single-, multiwall, and rope configurations. The nanotubes and nanoropes have shown to exhibit unusual mechanical and electronic properties. The single wall nanotubes exhibit both semiconducting and metallic behavior. In short undefected lengths they are the known strongest fibers which are unbreakable even when bent in half. Grown in ropes their tensile strength is approximately 100 times greater than steel at only one sixth the weight. Employing large scale classical and quantum molecular dynamics simulations we will explore the use of carbon nanotubes and carbon nanotube junctions in 2-, 3-, and 4-point molecular electronic device components, dynamic strength characterization for compressive, bending and torsional strains, and chemical functionalization for possible use in a nanoscale molecular motor. The above is an unclassified material produced for non-competitive basic research in the nanotechnology area.

Multiscale Study of Plasmonic Scattering and Light Trapping Effect in Silicon Nanowire Array Solar Cells.

PubMed

Meng, Lingyi; Zhang, Yu; Yam, ChiYung

2017-02-02

Nanometallic structures that support surface plasmons provide new ways to confine light at deep-subwavelength scales. The effect of light scattering in nanowire array solar cells is studied by a multiscale approach combining classical electromagnetic (EM) and quantum mechanical simulations. A photovoltaic device is constructed by integrating a silicon nanowire array with a plasmonic silver nanosphere. The light scatterings by plasmonic element and nanowire array are obtained via classical EM simulations, while current-voltage characteristics and optical properties of the nanowire cells are evaluated quantum mechanically. We found that the power conversion efficiency (PCE) of photovoltaic device is substantially improved due to the local field enhancement of the plasmonic effect and light trapping by the nanowire array. In addition, we showed that there exists an optimal nanowire number density in terms of optical confinement and solar cell PCE.

Routing protocol for wireless quantum multi-hop mesh backbone network based on partially entangled GHZ state

NASA Astrophysics Data System (ADS)

Xiong, Pei-Ying; Yu, Xu-Tao; Zhang, Zai-Chen; Zhan, Hai-Tao; Hua, Jing-Yu

2017-08-01

Quantum multi-hop teleportation is important in the field of quantum communication. In this study, we propose a quantum multi-hop communication model and a quantum routing protocol with multihop teleportation for wireless mesh backbone networks. Based on an analysis of quantum multi-hop protocols, a partially entangled Greenberger-Horne-Zeilinger (GHZ) state is selected as the quantum channel for the proposed protocol. Both quantum and classical wireless channels exist between two neighboring nodes along the route. With the proposed routing protocol, quantum information can be transmitted hop by hop from the source node to the destination node. Based on multi-hop teleportation based on the partially entangled GHZ state, a quantum route established with the minimum number of hops. The difference between our routing protocol and the classical one is that in the former, the processes used to find a quantum route and establish quantum channel entanglement occur simultaneously. The Bell state measurement results of each hop are piggybacked to quantum route finding information. This method reduces the total number of packets and the magnitude of air interface delay. The deduction of the establishment of a quantum channel between source and destination is also presented here. The final success probability of quantum multi-hop teleportation in wireless mesh backbone networks was simulated and analyzed. Our research shows that quantum multi-hop teleportation in wireless mesh backbone networks through a partially entangled GHZ state is feasible.

Enhanced Thermal Diffusion of Li in Graphite by Alternating Vertical Electric Field: A Hybrid Quantum-Classical Simulation Study

NASA Astrophysics Data System (ADS)

Ohba, Nobuko; Ogata, Shuji; Tamura, Tomoyuki; Kobayashi, Ryo; Yamakawa, Shunsuke; Asahi, Ryoji

2012-02-01

Enhancing the diffusivity of the Li ion in a Li-graphite intercalation compound that has been used as a negative electrode in the Li-ion rechargeable battery, is important in improving both the recharging speed and power of the battery. In the compound, the Li ion creates a long-range stress field around itself by expanding the interlayer spacing of graphite. We advance the hybrid quantum-classical simulation code to include the external electric field in addition to the long-range stress field by first-principles simulation. In the hybrid code, the quantum region selected adaptively around the Li ion is treated using the real-space density-functional theory for electrons. The rest of the system is described with an empirical interatomic potential that includes the term relating to the dispersion force between the C atoms in different layers. Hybrid simulation runs for Li dynamics in graphite are performed at 423 K under various settings of the amplitude and frequency of alternating electric fields perpendicular to C-layers. We find that the in-plane diffusivity of the Li ion is enhanced significantly by the electric field if the amplitude is larger than 0.2 V/Å within its order and the frequency is as high as 1.7 THz. The microscopic mechanisms of the enhancement are explained.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vongehr, Sascha, E-mail: vongehr@usc.edu

There are increasingly suggestions for computer simulations of quantum statistics which try to violate Bell type inequalities via classical, common cause correlations. The Clauser–Horne–Shimony–Holt (CHSH) inequality is very robust. However, we argue that with the Einstein–Podolsky–Rosen setup, the CHSH is inferior to the Bell inequality, although and because the latter must assume anti-correlation of entangled photon singlet states. We simulate how often quantum behavior violates both inequalities, depending on the number of photons. Violating Bell 99% of the time is argued to be an ideal benchmark. We present hidden variables that violate the Bell and CHSH inequalities with 50% probability,more » and ones which violate Bell 85% of the time when missing 13% anti-correlation. We discuss how to present the quantum correlations to a wide audience and conclude that, when defending against claims of hidden classicality, one should demand numerical simulations and insist on anti-correlation and the full amount of Bell violation. -- Highlights: •The widely assumed superiority of the CHSH fails in the EPR problem. •We simulate Bell type inequalities behavior depending on the number of photons. •The core of Bell’s theorem in the EPR setup is introduced in a simple way understandable to a wide audience. •We present hidden variables that violate both inequalities with 50% probability. •Algorithms have been supplied in form of Mathematica programs.« less

Quantum Algorithms to Simulate Many-Body Physics of Correlated Fermions

NASA Astrophysics Data System (ADS)

Jiang, Zhang; Sung, Kevin J.; Kechedzhi, Kostyantyn; Smelyanskiy, Vadim N.; Boixo, Sergio

2018-04-01

Simulating strongly correlated fermionic systems is notoriously hard on classical computers. An alternative approach, as proposed by Feynman, is to use a quantum computer. We discuss simulating strongly correlated fermionic systems using near-term quantum devices. We focus specifically on two-dimensional (2D) or linear geometry with nearest-neighbor qubit-qubit couplings, typical for superconducting transmon qubit arrays. We improve an existing algorithm to prepare an arbitrary Slater determinant by exploiting a unitary symmetry. We also present a quantum algorithm to prepare an arbitrary fermionic Gaussian state with O (N2) gates and O (N ) circuit depth. Both algorithms are optimal in the sense that the numbers of parameters in the quantum circuits are equal to those describing the quantum states. Furthermore, we propose an algorithm to implement the 2D fermionic Fourier transformation on a 2D qubit array with only O (N1.5) gates and O (√{N }) circuit depth, which is the minimum depth required for quantum information to travel across the qubit array. We also present methods to simulate each time step in the evolution of the 2D Fermi-Hubbard model—again on a 2D qubit array—with O (N ) gates and O (√{N }) circuit depth. Finally, we discuss how these algorithms can be used to determine the ground-state properties and phase diagrams of strongly correlated quantum systems using the Hubbard model as an example.

Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline

NASA Astrophysics Data System (ADS)

Roy, Santanu; Lessing, Joshua; Meisl, Georg; Ganim, Ziad; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L. C.

2011-12-01

We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D2O and compare with experimental observations.

Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline.

PubMed

Roy, Santanu; Lessing, Joshua; Meisl, Georg; Ganim, Ziad; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L C

2011-12-21

We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D(2)O and compare with experimental observations.

Continuous quantum measurement and the quantum to classical transition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhattacharya, Tanmoy; Habib, Salman; Jacobs, Kurt

2003-04-01

While ultimately they are described by quantum mechanics, macroscopic mechanical systems are nevertheless observed to follow the trajectories predicted by classical mechanics. Hence, in the regime defining macroscopic physics, the trajectories of the correct classical motion must emerge from quantum mechanics, a process referred to as the quantum to classical transition. Extending previous work [Bhattacharya, Habib, and Jacobs, Phys. Rev. Lett. 85, 4852 (2000)], here we elucidate this transition in some detail, showing that once the measurement processes that affect all macroscopic systems are taken into account, quantum mechanics indeed predicts the emergence of classical motion. We derive inequalities thatmore » describe the parameter regime in which classical motion is obtained, and provide numerical examples. We also demonstrate two further important properties of the classical limit: first, that multiple observers all agree on the motion of an object, and second, that classical statistical inference may be used to correctly track the classical motion.« less

Mixed quantum-classical studies of energy partitioning in unimolecular chemical reactions

NASA Astrophysics Data System (ADS)

Bladow, Landon Lowell

A mixed quantum-classical reaction path Hamiltonian method is utilized to study the dynamics of unimolecular reactions. The method treats motion along the reaction path classically and treats the transverse vibrations quantum mechanically. The theory leads to equations that predict the disposai of the exit-channel potential energy to product translation and vibration. In addition, vibrational state distributions are obtained for the product normal modes. Vibrational excitation results from the curvature of the minimum energy reaction path. The method is applied to six unimolecular reactions: HF elimination from fluoroethane, 1,1-difluoroethane, 1,1-difluoroethene, and trifluoromethane; and HCl elimination from chloroethane and acetyl chloride. The minimum energy paths were calculated at either the MP2 or B3LYP level of theory. In all cases, the majority of the vibrational excitation of the products occurs in the HX fragment. The results are compared to experimental data and other theoretical results, where available. The best agreement between the experimental and calculated HX vibrational distributions is found for the halogenated ethanes, and the experimental deduction that the majority of the HX vibrational excitation arises from the potential energy release is supported. It is believed that the excess energy provided in experiments contributes to the poorer agreement between experiment and theory observed for HF elimination from 1,1-difluoroethene and trifluoromethane. An attempt is described to incorporate a treatment of the excess energy into the present method. However, the sign of the curvature coupling elements is then found to affect the dynamics. Overall, the method appears to be an efficient dynamical tool for modeling the disposal of the exit-channel potential energy in unimolecular reactions.

Computer Simulation for Calculating the Second-Order Correlation Function of Classical and Quantum Light

ERIC Educational Resources Information Center

Facao, M.; Lopes, A.; Silva, A. L.; Silva, P.

2011-01-01

We propose an undergraduate numerical project for simulating the results of the second-order correlation function as obtained by an intensity interference experiment for two kinds of light, namely bunched light with Gaussian or Lorentzian power density spectrum and antibunched light obtained from single-photon sources. While the algorithm for…

Quantum-Dot Single-Photon Sources for Entanglement Enhanced Interferometry.

PubMed

Müller, M; Vural, H; Schneider, C; Rastelli, A; Schmidt, O G; Höfling, S; Michler, P

2017-06-23

Multiphoton entangled states such as "N00N states" have attracted a lot of attention because of their possible application in high-precision, quantum enhanced phase determination. So far, N00N states have been generated in spontaneous parametric down-conversion processes and by mixing quantum and classical light on a beam splitter. Here, in contrast, we demonstrate superresolving phase measurements based on two-photon N00N states generated by quantum dot single-photon sources making use of the Hong-Ou-Mandel effect on a beam splitter. By means of pulsed resonance fluorescence of a charged exciton state, we achieve, in postselection, a quantum enhanced improvement of the precision in phase uncertainty, higher than prescribed by the standard quantum limit. An analytical description of the measurement scheme is provided, reflecting requirements, capability, and restraints of single-photon emitters in optical quantum metrology. Our results point toward the realization of a real-world quantum sensor in the near future.

Tuning the Photon Statistics of a Strongly Coupled Nanophotonic System

NASA Astrophysics Data System (ADS)

Dory, C.; Fischer, K. A.; Müller, K.; Lagoudakis, K. G.; Sarmiento, T.; Rundquist, A.; Zhang, J. L.; Kelaita, Y.; Sapra, N. V.; Vučković, J.

Strongly coupled quantum-dot-photonic-crystal cavity systems provide a nonlinear ladder of hybridized light-matter states, which are a promising platform for non-classical light generation. The transmission of light through such systems enables light generation with tunable photon counting statistics. By detuning the frequencies of quantum emitter and cavity, we can tune the transmission of light to strongly enhance either single- or two-photon emission processes. However, these nanophotonic systems show a strongly dissipative nature and classical light obscures any quantum character of the emission. In this work, we utilize a self-homodyne interference technique combined with frequency-filtering to overcome this obstacle. This allows us to generate emission with a strong two-photon component in the multi-photon regime, where we measure a second-order coherence value of g (2) [ 0 ] = 1 . 490 +/- 0 . 034 . We propose rate equation models that capture the dominant processes of emission both in the single- and multi-photon regimes and support them by quantum-optical simulations that fully capture the frequency filtering of emission from our solid-state system. Finally, we simulate a third-order coherence value of g (3) [ 0 ] = 0 . 872 +/- 0 . 021 . Army Research Office (ARO) (W911NF1310309), National Science Foundation (1503759), Stanford Graduate Fellowship.

Path-integral simulation of solids.

PubMed

Herrero, C P; Ramírez, R

2014-06-11

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

Simulating Open Quantum Systems with Hamiltonian Ensembles and the Nonclassicality of the Dynamics

NASA Astrophysics Data System (ADS)

Chen, Hong-Bin; Gneiting, Clemens; Lo, Ping-Yuan; Chen, Yueh-Nan; Nori, Franco

2018-01-01

The incoherent dynamical properties of open quantum systems are generically attributed to an ongoing correlation between the system and its environment. Here, we propose a novel way to assess the nature of these system-environment correlations by examining the system dynamics alone. Our approach is based on the possibility or impossibility to simulate open-system dynamics with Hamiltonian ensembles. As we show, such (im)possibility to simulate is closely linked to the system-environment correlations. We thus define the nonclassicality of open-system dynamics in terms of the nonexistence of a Hamiltonian-ensemble simulation. This classifies any nonunital open-system dynamics as nonclassical. We give examples for open-system dynamics that are unital and classical, as well as unital and nonclassical.

Designing, programming, and optimizing a (small) quantum computer

NASA Astrophysics Data System (ADS)

Svore, Krysta

In 1982, Richard Feynman proposed to use a computer founded on the laws of quantum physics to simulate physical systems. In the more than thirty years since, quantum computers have shown promise to solve problems in number theory, chemistry, and materials science that would otherwise take longer than the lifetime of the universe to solve on an exascale classical machine. The practical realization of a quantum computer requires understanding and manipulating subtle quantum states while experimentally controlling quantum interference. It also requires an end-to-end software architecture for programming, optimizing, and implementing a quantum algorithm on the quantum device hardware. In this talk, we will introduce recent advances in connecting abstract theory to present-day real-world applications through software. We will highlight recent advancement of quantum algorithms and the challenges in ultimately performing a scalable solution on a quantum device.

Sudden death of entanglement and non-locality in two- and three-component quantum systems

NASA Astrophysics Data System (ADS)

Ann, Kevin

2011-12-01

Quantum entanglement and non-locality are non-classical characteristics of quantum states with phase coherence that are of central importance to physics, and relevant to the foundations of quantum mechanics and quantum information science. This thesis examines quantum entanglement and non-locality in two- and three-component quantum states with phase coherence when they are subject to statistically independent, classical, Markovian, phase noise in various combinations at the local and collective level. Because this noise reduces phase coherence, it can also reduce quantum entanglement and Bell non-locality. After introducing and contextualizing the research, the results are presented in three broad areas. The first area characterizes the relative time scales of decoherence and disentanglement in 2 x 2 and 3 x 3 quantum states, as well as the various subsystems of the two classes of entangled tripartite two-level quantum states. In all cases, it was found that disentanglement time scales are less than or equal to decoherence time scales. The second area examines the finite-time loss of entanglement, even as quantum state coherence is lost only asymptotically in time due to local dephasing noise, a phenomenon entitled "Entanglement Sudden Death" (ESD). Extending the initial discovery in the simplest 2 x 2 case, ESD is shown to exist in all other systems where mixed-state entanglement measures exist, the 2 x 3 and d x d systems, for finite d > 2. The third area concerns non-locality, which is a physical phenomenon independent of quantum mechanics and related to, though fundamentally different from, entanglement. Non-locality, as quantified by classes of Bell inequalities, is shown to be lost in finite time, even when decoherence occurs only asymptotically. This phenomenon was named "Bell Non-locality Sudden Death" (BNSD).

Quantum computer games: quantum minesweeper

NASA Astrophysics Data System (ADS)

Gordon, Michal; Gordon, Goren

2010-07-01

The computer game of quantum minesweeper is introduced as a quantum extension of the well-known classical minesweeper. Its main objective is to teach the unique concepts of quantum mechanics in a fun way. Quantum minesweeper demonstrates the effects of superposition, entanglement and their non-local characteristics. While in the classical minesweeper the goal of the game is to discover all the mines laid out on a board without triggering them, in the quantum version there are several classical boards in superposition. The goal is to know the exact quantum state, i.e. the precise layout of all the mines in all the superposed classical boards. The player can perform three types of measurement: a classical measurement that probabilistically collapses the superposition; a quantum interaction-free measurement that can detect a mine without triggering it; and an entanglement measurement that provides non-local information. The application of the concepts taught by quantum minesweeper to one-way quantum computing are also presented.

Quantum machine learning with glow for episodic tasks and decision games

NASA Astrophysics Data System (ADS)

Clausen, Jens; Briegel, Hans J.

2018-02-01

We consider a general class of models, where a reinforcement learning (RL) agent learns from cyclic interactions with an external environment via classical signals. Perceptual inputs are encoded as quantum states, which are subsequently transformed by a quantum channel representing the agent's memory, while the outcomes of measurements performed at the channel's output determine the agent's actions. The learning takes place via stepwise modifications of the channel properties. They are described by an update rule that is inspired by the projective simulation (PS) model and equipped with a glow mechanism that allows for a backpropagation of policy changes, analogous to the eligibility traces in RL and edge glow in PS. In this way, the model combines features of PS with the ability for generalization, offered by its physical embodiment as a quantum system. We apply the agent to various setups of an invasion game and a grid world, which serve as elementary model tasks allowing a direct comparison with a basic classical PS agent.

Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

PubMed

Liu, Jinfeng; Zhu, Tong; Wang, Xianwei; He, Xiao; Zhang, John Z H

2015-12-08

Developing ab initio molecular dynamics (AIMD) methods for practical application in protein dynamics is of significant interest. Due to the large size of biomolecules, applying standard quantum chemical methods to compute energies for dynamic simulation is computationally prohibitive. In this work, a fragment based ab initio molecular dynamics approach is presented for practical application in protein dynamics study. In this approach, the energy and forces of the protein are calculated by a recently developed electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method. For simulation in explicit solvent, mechanical embedding is introduced to treat protein interaction with explicit water molecules. This AIMD approach has been applied to MD simulations of a small benchmark protein Trpcage (with 20 residues and 304 atoms) in both the gas phase and in solution. Comparison to the simulation result using the AMBER force field shows that the AIMD gives a more stable protein structure in the simulation, indicating that quantum chemical energy is more reliable. Importantly, the present fragment-based AIMD simulation captures quantum effects including electrostatic polarization and charge transfer that are missing in standard classical MD simulations. The current approach is linear-scaling, trivially parallel, and applicable to performing the AIMD simulation of proteins with a large size.

Quantum to classical transition in the Hořava-Lifshitz quantum cosmology

NASA Astrophysics Data System (ADS)

Bernardini, A. E.; Leal, P.; Bertolami, O.

2018-02-01

A quasi-Gaussian quantum superposition of Hořava-Lifshitz (HL) stationary states is built in order to describe the transition of the quantum cosmological problem to the related classical dynamics. The obtained HL phase-space superposed Wigner function and its associated Wigner currents describe the conditions for the matching between classical and quantum phase-space trajectories. The matching quantum superposition parameter is associated to the total energy of the classical trajectory which, at the same time, drives the engendered Wigner function to the classical stationary regime. Through the analysis of the Wigner flows, the quantum fluctuations that distort the classical regime can be quantified as a measure of (non)classicality. Finally, the modifications to the Wigner currents due to the inclusion of perturbative potentials are computed in the HL quantum cosmological context. In particular, the inclusion of a cosmological constant provides complementary information that allows for connecting the age of the Universe with the overall stiff matter density profile.

Light-induced nonadiabatic dynamics in molecular assemblies and nanostructures

NASA Astrophysics Data System (ADS)

Mitric, Roland

The combination of mixed quantum-classical dynamics with efficient electronic structure methods was developed in order to simulate the light-induced processes in complex molecules, multichromophoric aggregates and metallic nanostructures. We will demonstrate how the combination of nonadiabatic dynamics with experimental pump-probe techniques such as time-resolved photoelectron imaging (TRPEI) allows to fully resolve the mechanism of excited state relaxation through conical intersections in several prototype organic- and biomolecules. Specifically, the role of the solvent in the excited state relaxation in microsolvated and fully solvated systems will be addressed. Currently there is growing evidence that nonadiabatic relaxation processes also play a fundamental role in determining the efficiency of excitonic transfer or charge injection in multichromophoric assemblies. Since such systems are currently out of the reach of the state-of-the-art quantum chemistry a development of even more efficient quantum chemical approaches is necessary in order to describe the excited state dynamics in such assemblies. For this purpose we have recently developed long-range corrected time-dependent density functional tight binding (LC-TDDFTB) nonadiabatic dynamics and combined it with the QM/MM approach in order to simulate exciton relaxation in complex systems. The applications of the method to the investigation of the optical properties and dynamics in multichromophoric assemblies including stacked pi-conjugated organic chromophores, model molecular crystals as well as self-organized dye aggregates will be presented. Finally, we will address exciton transport dynamics coupled with the light propagation in hybrid exciton-plasmon nanostructures, which represent promising materials fort the development of novel light-harvesting systems.

Quantum generalisation of feedforward neural networks

NASA Astrophysics Data System (ADS)

Wan, Kwok Ho; Dahlsten, Oscar; Kristjánsson, Hlér; Gardner, Robert; Kim, M. S.

2017-09-01

We propose a quantum generalisation of a classical neural network. The classical neurons are firstly rendered reversible by adding ancillary bits. Then they are generalised to being quantum reversible, i.e., unitary (the classical networks we generalise are called feedforward, and have step-function activation functions). The quantum network can be trained efficiently using gradient descent on a cost function to perform quantum generalisations of classical tasks. We demonstrate numerically that it can: (i) compress quantum states onto a minimal number of qubits, creating a quantum autoencoder, and (ii) discover quantum communication protocols such as teleportation. Our general recipe is theoretical and implementation-independent. The quantum neuron module can naturally be implemented photonically.

Emerging Connections: Quantum & Classical Optics Incubator Program Book

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lesky, Marcia

The Emerging Connections: Quantum & Classical Optics Incubator was a scientific meeting held in Washington, DC on 6-8 November 2016. This Incubator provided unique and focused experiences and valuable opportunities to discuss advances, challenges and opportunities regarding this important area of research. Quantum optics and classical optics have coexisted for nearly a century as two distinct, but consistent descriptions of light in their respective domains. Recently, a number of detailed examinations of the structure of classical light beams have revealed that effects widely thought to be solely quantum in origin also have a place in classical optics. These new quantum-classicalmore » connections are informing classical optics in meaningful ways specifically by expanding understanding of optical coherence. Simultaneously, relationships discovered with classical light beams now also serve as a vehicle to illuminate concepts that no longer solely belong to the quantum realm. Interference, polarization, coherence, complementarity and entanglement are a partial list of elementary notions that now appear to belong to both quantum and classical optics. The goal of this meeting was to bring emerging quantum-classical links into wider view and to indicate directions in which forthcoming and future work would promote discussion and lead to a more unified understanding of optics.« less

Fast Quantum Algorithm for Predicting Descriptive Statistics of Stochastic Processes

NASA Technical Reports Server (NTRS)

Williams Colin P.

1999-01-01

Stochastic processes are used as a modeling tool in several sub-fields of physics, biology, and finance. Analytic understanding of the long term behavior of such processes is only tractable for very simple types of stochastic processes such as Markovian processes. However, in real world applications more complex stochastic processes often arise. In physics, the complicating factor might be nonlinearities; in biology it might be memory effects; and in finance is might be the non-random intentional behavior of participants in a market. In the absence of analytic insight, one is forced to understand these more complex stochastic processes via numerical simulation techniques. In this paper we present a quantum algorithm for performing such simulations. In particular, we show how a quantum algorithm can predict arbitrary descriptive statistics (moments) of N-step stochastic processes in just O(square root of N) time. That is, the quantum complexity is the square root of the classical complexity for performing such simulations. This is a significant speedup in comparison to the current state of the art.

Bi-photon spectral correlation measurements from a silicon nanowire in the quantum and classical regimes

PubMed Central

Jizan, Iman; Helt, L. G.; Xiong, Chunle; Collins, Matthew J.; Choi, Duk-Yong; Joon Chae, Chang; Liscidini, Marco; Steel, M. J.; Eggleton, Benjamin J.; Clark, Alex S.

2015-01-01

The growing requirement for photon pairs with specific spectral correlations in quantum optics experiments has created a demand for fast, high resolution and accurate source characterisation. A promising tool for such characterisation uses classical stimulated processes, in which an additional seed laser stimulates photon generation yielding much higher count rates, as recently demonstrated for a χ(2) integrated source in A. Eckstein et al. Laser Photon. Rev. 8, L76 (2014). In this work we extend these results to χ(3) integrated sources, directly measuring for the first time the relation between spectral correlation measurements via stimulated and spontaneous four wave mixing in an integrated optical waveguide, a silicon nanowire. We directly confirm the speed-up due to higher count rates and demonstrate that this allows additional resolution to be gained when compared to traditional coincidence measurements without any increase in measurement time. As the pump pulse duration can influence the degree of spectral correlation, all of our measurements are taken for two different pump pulse widths. This allows us to confirm that the classical stimulated process correctly captures the degree of spectral correlation regardless of pump pulse duration, and cements its place as an essential characterisation method for the development of future quantum integrated devices. PMID:26218609

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu

2016-03-28

We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

Quantum and classical behavior in interacting bosonic systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hertzberg, Mark P.

It is understood that in free bosonic theories, the classical field theory accurately describes the full quantum theory when the occupancy numbers of systems are very large. However, the situation is less understood in interacting theories, especially on time scales longer than the dynamical relaxation time. Recently there have been claims that the quantum theory deviates spectacularly from the classical theory on this time scale, even if the occupancy numbers are extremely large. Furthermore, it is claimed that the quantum theory quickly thermalizes while the classical theory does not. The evidence for these claims comes from noticing a spectacular differencemore » in the time evolution of expectation values of quantum operators compared to the classical micro-state evolution. If true, this would have dramatic consequences for many important phenomena, including laboratory studies of interacting BECs, dark matter axions, preheating after inflation, etc. In this work we critically examine these claims. We show that in fact the classical theory can describe the quantum behavior in the high occupancy regime, even when interactions are large. The connection is that the expectation values of quantum operators in a single quantum micro-state are approximated by a corresponding classical ensemble average over many classical micro-states. Furthermore, by the ergodic theorem, a classical ensemble average of local fields with statistical translation invariance is the spatial average of a single micro-state. So the correlation functions of the quantum and classical field theories of a single micro-state approximately agree at high occupancy, even in interacting systems. Furthermore, both quantum and classical field theories can thermalize, when appropriate coarse graining is introduced, with the classical case requiring a cutoff on low occupancy UV modes. We discuss applications of our results.« less

Controlling lightwave in Riemann space by merging geometrical optics with transformation optics.

PubMed

Liu, Yichao; Sun, Fei; He, Sailing

2018-01-11

In geometrical optical design, we only need to choose a suitable combination of lenses, prims, and mirrors to design an optical path. It is a simple and classic method for engineers. However, people cannot design fantastical optical devices such as invisibility cloaks, optical wormholes, etc. by geometrical optics. Transformation optics has paved the way for these complicated designs. However, controlling the propagation of light by transformation optics is not a direct design process like geometrical optics. In this study, a novel mixed method for optical design is proposed which has both the simplicity of classic geometrical optics and the flexibility of transformation optics. This mixed method overcomes the limitations of classic optical design; at the same time, it gives intuitive guidance for optical design by transformation optics. Three novel optical devices with fantastic functions have been designed using this mixed method, including asymmetrical transmissions, bidirectional focusing, and bidirectional cloaking. These optical devices cannot be implemented by classic optics alone and are also too complicated to be designed by pure transformation optics. Numerical simulations based on both the ray tracing method and full-wave simulation method are carried out to verify the performance of these three optical devices.

On the quantum Landau collision operator and electron collisions in dense plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Daligault, Jérôme, E-mail: daligaul@lanl.gov

2016-03-15

The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck formmore » of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.« less

On the quantum Landau collision operator and electron collisions in dense plasmas

NASA Astrophysics Data System (ADS)

Daligault, Jérôme

2016-03-01

The quantum Landau collision operator, which extends the widely used Landau/Fokker-Planck collision operator to include quantum statistical effects, is discussed. The quantum extension can serve as a reference model for including electron collisions in non-equilibrium dense plasmas, in which the quantum nature of electrons cannot be neglected. In this paper, the properties of the Landau collision operator that have been useful in traditional plasma kinetic theory and plasma transport theory are extended to the quantum case. We outline basic properties in connection with the conservation laws, the H-theorem, and the global and local equilibrium distributions. We discuss the Fokker-Planck form of the operator in terms of three potentials that extend the usual two Rosenbluth potentials. We establish practical closed-form expressions for these potentials under local thermal equilibrium conditions in terms of Fermi-Dirac and Bose-Einstein integrals. We study the properties of linearized quantum Landau operator, and extend two popular approximations used in plasma physics to include collisions in kinetic simulations. We apply the quantum Landau operator to the classic test-particle problem to illustrate the physical effects embodied in the quantum extension. We present useful closed-form expressions for the electron-ion momentum and energy transfer rates. Throughout the paper, similarities and differences between the quantum and classical Landau collision operators are emphasized.

Bit-level quantum color image encryption scheme with quantum cross-exchange operation and hyper-chaotic system

NASA Astrophysics Data System (ADS)

Zhou, Nanrun; Chen, Weiwei; Yan, Xinyu; Wang, Yunqian

2018-06-01

In order to obtain higher encryption efficiency, a bit-level quantum color image encryption scheme by exploiting quantum cross-exchange operation and a 5D hyper-chaotic system is designed. Additionally, to enhance the scrambling effect, the quantum channel swapping operation is employed to swap the gray values of corresponding pixels. The proposed color image encryption algorithm has larger key space and higher security since the 5D hyper-chaotic system has more complex dynamic behavior, better randomness and unpredictability than those based on low-dimensional hyper-chaotic systems. Simulations and theoretical analyses demonstrate that the presented bit-level quantum color image encryption scheme outperforms its classical counterparts in efficiency and security.

Secure quantum communication using classical correlated channel

NASA Astrophysics Data System (ADS)

Costa, D.; de Almeida, N. G.; Villas-Boas, C. J.

2016-10-01

We propose a secure protocol to send quantum information from one part to another without a quantum channel. In our protocol, which resembles quantum teleportation, a sender (Alice) and a receiver (Bob) share classical correlated states instead of EPR ones, with Alice performing measurements in two different bases and then communicating her results to Bob through a classical channel. Our secure quantum communication protocol requires the same amount of classical bits as the standard quantum teleportation protocol. In our scheme, as in the usual quantum teleportation protocol, once the classical channel is established in a secure way, a spy (Eve) will never be able to recover the information of the unknown quantum state, even if she is aware of Alice's measurement results. Security, advantages, and limitations of our protocol are discussed and compared with the standard quantum teleportation protocol.

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames

NASA Astrophysics Data System (ADS)

Semenov, Alexander; Babikov, Dmitri

2013-11-01

We formulated the mixed quantum/classical theory for rotationally and vibrationally inelastic scattering process in the diatomic molecule + atom system. Two versions of theory are presented, first in the space-fixed and second in the body-fixed reference frame. First version is easy to derive and the resultant equations of motion are transparent, but the state-to-state transition matrix is complex-valued and dense. Such calculations may be computationally demanding for heavier molecules and/or higher temperatures, when the number of accessible channels becomes large. In contrast, the second version of theory requires some tedious derivations and the final equations of motion are rather complicated (not particularly intuitive). However, the state-to-state transitions are driven by real-valued sparse matrixes of much smaller size. Thus, this formulation is the method of choice from the computational point of view, while the space-fixed formulation can serve as a test of the body-fixed equations of motion, and the code. Rigorous numerical tests were carried out for a model system to ensure that all equations, matrixes, and computer codes in both formulations are correct.

From classical to quantum mechanics: ``How to translate physical ideas into mathematical language''

NASA Astrophysics Data System (ADS)

Bergeron, H.

2001-09-01

Following previous works by E. Prugovečki [Physica A 91A, 202 (1978) and Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)] on common features of classical and quantum mechanics, we develop a unified mathematical framework for classical and quantum mechanics (based on L2-spaces over classical phase space), in order to investigate to what extent quantum mechanics can be obtained as a simple modification of classical mechanics (on both logical and analytical levels). To obtain this unified framework, we split quantum theory in two parts: (i) general quantum axiomatics (a system is described by a state in a Hilbert space, observables are self-adjoints operators, and so on) and (ii) quantum mechanics proper that specifies the Hilbert space as L2(Rn); the Heisenberg rule [pi,qj]=-iℏδij with p=-iℏ∇, the free Hamiltonian H=-ℏ2Δ/2m and so on. We show that general quantum axiomatics (up to a supplementary "axiom of classicity") can be used as a nonstandard mathematical ground to formulate physical ideas and equations of ordinary classical statistical mechanics. So, the question of a "true quantization" with "ℏ" must be seen as an independent physical problem not directly related with quantum formalism. At this stage, we show that this nonstandard formulation of classical mechanics exhibits a new kind of operation that has no classical counterpart: this operation is related to the "quantization process," and we show why quantization physically depends on group theory (the Galilei group). This analytical procedure of quantization replaces the "correspondence principle" (or canonical quantization) and allows us to map classical mechanics into quantum mechanics, giving all operators of quantum dynamics and the Schrödinger equation. The great advantage of this point of view is that quantization is based on concrete physical arguments and not derived from some "pure algebraic rule" (we exhibit also some limit of the correspondence principle). Moreover spins for particles are naturally generated, including an approximation of their interaction with magnetic fields. We also recover by this approach the semi-classical formalism developed by E. Prugovečki [Stochastic Quantum Mechanics and Quantum Space-time (Reidel, Dordrecht, 1986)].

Real-time dynamics of lattice gauge theories with a few-qubit quantum computer

NASA Astrophysics Data System (ADS)

Martinez, Esteban A.; Muschik, Christine A.; Schindler, Philipp; Nigg, Daniel; Erhard, Alexander; Heyl, Markus; Hauke, Philipp; Dalmonte, Marcello; Monz, Thomas; Zoller, Peter; Blatt, Rainer

2016-06-01

Gauge theories are fundamental to our understanding of interactions between the elementary constituents of matter as mediated by gauge bosons. However, computing the real-time dynamics in gauge theories is a notorious challenge for classical computational methods. This has recently stimulated theoretical effort, using Feynman’s idea of a quantum simulator, to devise schemes for simulating such theories on engineered quantum-mechanical devices, with the difficulty that gauge invariance and the associated local conservation laws (Gauss laws) need to be implemented. Here we report the experimental demonstration of a digital quantum simulation of a lattice gauge theory, by realizing (1 + 1)-dimensional quantum electrodynamics (the Schwinger model) on a few-qubit trapped-ion quantum computer. We are interested in the real-time evolution of the Schwinger mechanism, describing the instability of the bare vacuum due to quantum fluctuations, which manifests itself in the spontaneous creation of electron-positron pairs. To make efficient use of our quantum resources, we map the original problem to a spin model by eliminating the gauge fields in favour of exotic long-range interactions, which can be directly and efficiently implemented on an ion trap architecture. We explore the Schwinger mechanism of particle-antiparticle generation by monitoring the mass production and the vacuum persistence amplitude. Moreover, we track the real-time evolution of entanglement in the system, which illustrates how particle creation and entanglement generation are directly related. Our work represents a first step towards quantum simulation of high-energy theories using atomic physics experiments—the long-term intention is to extend this approach to real-time quantum simulations of non-Abelian lattice gauge theories.

Fate of classical solitons in one-dimensional quantum systems.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pustilnik, M.; Matveev, K. A.

We study one-dimensional quantum systems near the classical limit described by the Korteweg-de Vries (KdV) equation. The excitations near this limit are the well-known solitons and phonons. The classical description breaks down at long wavelengths, where quantum effects become dominant. Focusing on the spectra of the elementary excitations, we describe analytically the entire classical-to-quantum crossover. We show that the ultimate quantum fate of the classical KdV excitations is to become fermionic quasiparticles and quasiholes. We discuss in detail two exactly solvable models exhibiting such crossover, the Lieb-Liniger model of bosons with weak contact repulsion and the quantum Toda model, andmore » argue that the results obtained for these models are universally applicable to all quantum one-dimensional systems with a well-defined classical limit described by the KdV equation.« less

On the physical realizability of quantum stochastic walks

NASA Astrophysics Data System (ADS)

Taketani, Bruno; Govia, Luke; Schuhmacher, Peter; Wilhelm, Frank

Quantum walks are a promising framework that can be used to both understand and implement quantum information processing tasks. The recently developed quantum stochastic walk combines the concepts of a quantum walk and a classical random walk through open system evolution of a quantum system, and have been shown to have applications in as far reaching fields as artificial intelligence. However, nature puts significant constraints on the kind of open system evolutions that can be realized in a physical experiment. In this work, we discuss the restrictions on the allowed open system evolution, and the physical assumptions underpinning them. We then introduce a way to circumvent some of these restrictions, and simulate a more general quantum stochastic walk on a quantum computer, using a technique we call quantum trajectories on a quantum computer. We finally describe a circuit QED approach to implement discrete time quantum stochastic walks.

Towards Quantum Simulation with Circular Rydberg Atoms

NASA Astrophysics Data System (ADS)

Nguyen, T. L.; Raimond, J. M.; Sayrin, C.; Cortiñas, R.; Cantat-Moltrecht, T.; Assemat, F.; Dotsenko, I.; Gleyzes, S.; Haroche, S.; Roux, G.; Jolicoeur, Th.; Brune, M.

2018-01-01

The main objective of quantum simulation is an in-depth understanding of many-body physics, which is important for fundamental issues (quantum phase transitions, transport, …) and for the development of innovative materials. Analytic approaches to many-body systems are limited, and the huge size of their Hilbert space makes numerical simulations on classical computers intractable. A quantum simulator avoids these limitations by transcribing the system of interest into another, with the same dynamics but with interaction parameters under control and with experimental access to all relevant observables. Quantum simulation of spin systems is being explored with trapped ions, neutral atoms, and superconducting devices. We propose here a new paradigm for quantum simulation of spin-1 /2 arrays, providing unprecedented flexibility and allowing one to explore domains beyond the reach of other platforms. It is based on laser-trapped circular Rydberg atoms. Their long intrinsic lifetimes, combined with the inhibition of their microwave spontaneous emission and their low sensitivity to collisions and photoionization, make trapping lifetimes in the minute range realistic with state-of-the-art techniques. Ultracold defect-free circular atom chains can be prepared by a variant of the evaporative cooling method. This method also leads to the detection of arbitrary spin observables with single-site resolution. The proposed simulator realizes an X X Z spin-1 /2 Hamiltonian with nearest-neighbor couplings ranging from a few to tens of kilohertz. All the model parameters can be dynamically tuned at will, making a large range of simulations accessible. The system evolution can be followed over times in the range of seconds, long enough to be relevant for ground-state adiabatic preparation and for the study of thermalization, disorder, or Floquet time crystals. The proposed platform already presents unrivaled features for quantum simulation of regular spin chains. We discuss extensions towards more general quantum simulations of interacting spin systems with full control on individual interactions.

Quantum demolition filtering and optimal control of unstable systems.

PubMed

Belavkin, V P

2012-11-28

A brief account of the quantum information dynamics and dynamical programming methods for optimal control of quantum unstable systems is given to both open loop and feedback control schemes corresponding respectively to deterministic and stochastic semi-Markov dynamics of stable or unstable systems. For the quantum feedback control scheme, we exploit the separation theorem of filtering and control aspects as in the usual case of quantum stable systems with non-demolition observation. This allows us to start with the Belavkin quantum filtering equation generalized to demolition observations and derive the generalized Hamilton-Jacobi-Bellman equation using standard arguments of classical control theory. This is equivalent to a Hamilton-Jacobi equation with an extra linear dissipative term if the control is restricted to Hamiltonian terms in the filtering equation. An unstable controlled qubit is considered as an example throughout the development of the formalism. Finally, we discuss optimum observation strategies to obtain a pure quantum qubit state from a mixed one.

Simulability of observables in general probabilistic theories

NASA Astrophysics Data System (ADS)

Filippov, Sergey N.; Heinosaari, Teiko; Leppäjärvi, Leevi

2018-06-01

The existence of incompatibility is one of the most fundamental features of quantum theory and can be found at the core of many of the theory's distinguishing features, such as Bell inequality violations and the no-broadcasting theorem. A scheme for obtaining new observables from existing ones via classical operations, the so-called simulation of observables, has led to an extension of the notion of compatibility for measurements. We consider the simulation of observables within the operational framework of general probabilistic theories and introduce the concept of simulation irreducibility. While a simulation irreducible observable can only be simulated by itself, we show that any observable can be simulated by simulation irreducible observables, which in the quantum case correspond to extreme rank-1 positive-operator-valued measures. We also consider cases where the set of simulators is restricted in one of two ways: in terms of either the number of simulating observables or their number of outcomes. The former is seen to be closely connected to compatibility and k compatibility, whereas the latter leads to a partial characterization for dichotomic observables. In addition to the quantum case, we further demonstrate these concepts in state spaces described by regular polygons.

First experimental test of a trace formula for billiard systems showing mixed dynamics.

PubMed

Dembowski, C; Gräf, H D; Heine, A; Hesse, T; Rehfeld, H; Richter, A

2001-04-09

In general, trace formulas relate the density of states for a given quantum mechanical system to the properties of the periodic orbits of its classical counterpart. Here we report for the first time on a semiclassical description of microwave spectra taken from superconducting billiards of the Limaçon family showing mixed dynamics in terms of a generalized trace formula derived by Ullmo et al. [Phys. Rev. E 54, 136 (1996)]. This expression not only describes mixed-typed behavior but also the limiting cases of fully regular and fully chaotic systems and thus presents a continuous interpolation between the Berry-Tabor and Gutzwiller formulas.

Statistics of transmission eigenvalues in two-dimensional quantum cavities: Ballistic versus stochastic scattering

NASA Astrophysics Data System (ADS)

Rotter, Stefan; Aigner, Florian; Burgdörfer, Joachim

2007-03-01

We investigate the statistical distribution of transmission eigenvalues in phase-coherent transport through quantum dots. In two-dimensional ab initio simulations for both clean and disordered two-dimensional cavities, we find markedly different quantum-to-classical crossover scenarios for these two cases. In particular, we observe the emergence of “noiseless scattering states” in clean cavities, irrespective of sharp-edged entrance and exit lead mouths. We find the onset of these “classical” states to be largely independent of the cavity’s classical chaoticity, but very sensitive with respect to bulk disorder. Our results suggest that for weakly disordered cavities, the transmission eigenvalue distribution is determined both by scattering at the disorder potential and the cavity walls. To properly account for this intermediate parameter regime, we introduce a hybrid crossover scheme, which combines previous models that are valid in the ballistic and the stochastic limit, respectively.

EPR Steering inequalities with Communication Assistance

PubMed Central

Nagy, Sándor; Vértesi, Tamás

2016-01-01

In this paper, we investigate the communication cost of reproducing Einstein-Podolsky-Rosen (EPR) steering correlations arising from bipartite quantum systems. We characterize the set of bipartite quantum states which admits a local hidden state model augmented with c bits of classical communication from an untrusted party (Alice) to a trusted party (Bob). In case of one bit of information (c = 1), we show that this set has a nontrivial intersection with the sets admitting a local hidden state and a local hidden variables model for projective measurements. On the other hand, we find that an infinite amount of classical communication is required from an untrusted Alice to a trusted Bob to simulate the EPR steering correlations produced by a two-qubit maximally entangled state. It is conjectured that a state-of-the-art quantum experiment would be able to falsify two bits of communication this way. PMID:26880376

Exploring Ultrahigh-Intensity Laser-Plasma Interaction Physics with QED Particle-in-Cell Simulations

NASA Astrophysics Data System (ADS)

Luedtke, S. V.; Yin, L.; Labun, L. A.; Albright, B. J.; Stark, D. J.; Bird, R. F.; Nystrom, W. D.; Hegelich, B. M.

2017-10-01

Next generation high-intensity lasers are reaching intensity regimes where new physics-quantum electrodynamics (QED) corrections to otherwise classical plasma dynamics-becomes important. Modeling laser-plasma interactions in these extreme settings presents a challenge to traditional particle-in-cell (PIC) codes, which either do not have radiation reaction or include only classical radiation reaction. We discuss a semi-classical approach to adding quantum radiation reaction and photon production to the PIC code VPIC. We explore these intensity regimes with VPIC, compare with results from the PIC code PSC, and report on ongoing work to expand the capability of VPIC in these regimes. This work was supported by the U.S. DOE, Los Alamos National Laboratory Science program, LDRD program, NNSA (DE-NA0002008), and AFOSR (FA9550-14-1-0045). HPC resources provided by TACC, XSEDE, and LANL Institutional Computing.

Nonlinear low-frequency electrostatic wave dynamics in a two-dimensional quantum plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Samiran, E-mail: sran_g@yahoo.com; Chakrabarti, Nikhil, E-mail: nikhil.chakrabarti@saha.ac.in

2016-08-15

The problem of two-dimensional arbitrary amplitude low-frequency electrostatic oscillation in a quasi-neutral quantum plasma is solved exactly by elementary means. In such quantum plasmas we have treated electrons quantum mechanically and ions classically. The exact analytical solution of the nonlinear system exhibits the formation of dark and black solitons. Numerical simulation also predicts the possible periodic solution of the nonlinear system. Nonlinear analysis reveals that the system does have a bifurcation at a critical Mach number that depends on the angle of propagation of the wave. The small-amplitude limit leads to the formation of weakly nonlinear Kadomstev–Petviashvili solitons.

Nonexponential Decoherence and Subdiffusion in Atom-Optics Kicked Rotor.

PubMed

Sarkar, Sumit; Paul, Sanku; Vishwakarma, Chetan; Kumar, Sunil; Verma, Gunjan; Sainath, M; Rapol, Umakant D; Santhanam, M S

2017-04-28

Quantum systems lose coherence upon interaction with the environment and tend towards classical states. Quantum coherence is known to exponentially decay in time so that macroscopic quantum superpositions are generally unsustainable. In this work, slower than exponential decay of coherences is experimentally realized in an atom-optics kicked rotor system subjected to nonstationary Lévy noise in the applied kick sequence. The slower coherence decay manifests in the form of quantum subdiffusion that can be controlled through the Lévy exponent. The experimental results are in good agreement with the analytical estimates and numerical simulations for the mean energy growth and momentum profiles of an atom-optics kicked rotor.

Entanglement in Self-Supervised Dynamics

NASA Technical Reports Server (NTRS)

Zak, Michail

2011-01-01

A new type of correlation has been developed similar to quantum entanglement in self-supervised dynamics (SSD). SSDs have been introduced as a quantum-classical hybrid based upon the Madelung equation in which the quantum potential is replaced by an information potential. As a result, SSD preserves the quantum topology along with superposition, entanglement, and wave-particle duality. At the same time, it can be implemented in any scale including the Newtonian scale. The main properties of SSD associated with simulating intelligence have been formulated. The attention with this innovation is focused on intelligent agents interaction based upon the new fundamental non-New tonian effect; namely, entanglement.

A novel quantum steganography scheme for color images

NASA Astrophysics Data System (ADS)

Li, Panchi; Liu, Xiande

In quantum image steganography, embedding capacity and security are two important issues. This paper presents a novel quantum steganography scheme using color images as cover images. First, the secret information is divided into 3-bit segments, and then each 3-bit segment is embedded into the LSB of one color pixel in the cover image according to its own value and using Gray code mapping rules. Extraction is the inverse of embedding. We designed the quantum circuits that implement the embedding and extracting process. The simulation results on a classical computer show that the proposed scheme outperforms several other existing schemes in terms of embedding capacity and security.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lindoy, Lachlan P.; Kolmann, Stephen J.; D’Arcy, Jordan H.

Finite temperature quantum and anharmonic effects are studied in H{sub 2}–Li{sup +}-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H{sub 2}. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of themore » center-of-mass of the H{sub 2} molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔU{sub ads}, and enthalpy, ΔH{sub ads}, for H{sub 2} adsorption onto Li{sup +}-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H{sub 2}–Li{sup +}-benzene are the “helicopter” and “ferris wheel” H{sub 2} rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔU{sub ads} and ΔH{sub ads} are −13.3 ± 0.1 and −14.5 ± 0.1 kJ mol{sup −1}, respectively.« less

Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon

NASA Astrophysics Data System (ADS)

Vlasiuk, Maryna; Frascoli, Federico; Sadus, Richard J.

2016-09-01

The thermodynamic, structural, and vapor-liquid equilibrium properties of neon are comprehensively studied using ab initio, empirical, and semi-classical intermolecular potentials and classical Monte Carlo simulations. Path integral Monte Carlo simulations for isochoric heat capacity and structural properties are also reported for two empirical potentials and one ab initio potential. The isobaric and isochoric heat capacities, thermal expansion coefficient, thermal pressure coefficient, isothermal and adiabatic compressibilities, Joule-Thomson coefficient, and the speed of sound are reported and compared with experimental data for the entire range of liquid densities from the triple point to the critical point. Lustig's thermodynamic approach is formally extended for temperature-dependent intermolecular potentials. Quantum effects are incorporated using the Feynman-Hibbs quantum correction, which results in significant improvement in the accuracy of predicted thermodynamic properties. The new Feynman-Hibbs version of the Hellmann-Bich-Vogel potential predicts the isochoric heat capacity to an accuracy of 1.4% over the entire range of liquid densities. It also predicts other thermodynamic properties more accurately than alternative intermolecular potentials.

Diffractive paths for weak localization in quantum billiards

NASA Astrophysics Data System (ADS)

Březinová, Iva; Stampfer, Christoph; Wirtz, Ludger; Rotter, Stefan; Burgdörfer, Joachim

2008-04-01

We study the weak-localization effect in quantum transport through a clean ballistic cavity with regular classical dynamics. We address the question which paths account for the suppression of conductance through a system where disorder and chaos are absent. By exploiting both quantum and semiclassical methods, we unambiguously identify paths that are diffractively backscattered into the cavity (when approaching the lead mouths from the cavity interior) to play a key role. Diffractive scattering couples transmitted and reflected paths and is thus essential to reproduce the weak-localization peak in reflection and the corresponding antipeak in transmission. A comparison of semiclassical calculations featuring these diffractive paths yields good agreement with full quantum calculations and experimental data. Our theory provides system-specific predictions for the quantum regime of few open lead modes and can be expected to be relevant also for mixed as well as chaotic systems.

Efficient quantum-classical method for computing thermal rate constant of recombination: application to ozone formation.

PubMed

Ivanov, Mikhail V; Babikov, Dmitri

2012-05-14

Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

Computation of the properties of liquid neon, methane, and gas helium at low temperature by the Feynman-Hibbs approach.

PubMed

Tchouar, N; Ould-Kaddour, F; Levesque, D

2004-10-15

The properties of liquid methane, liquid neon, and gas helium are calculated at low temperatures over a large range of pressure from the classical molecular-dynamics simulations. The molecular interactions are represented by the Lennard-Jones pair potentials supplemented by quantum corrections following the Feynman-Hibbs approach. The equations of state, diffusion, and shear viscosity coefficients are determined for neon at 45 K, helium at 80 K, and methane at 110 K. A comparison is made with the existing experimental data and for thermodynamical quantities, with results computed from quantum numerical simulations when they are available. The theoretical variation of the viscosity coefficient with pressure is in good agreement with the experimental data when the quantum corrections are taken into account, thus reducing considerably the 60% discrepancy between the simulations and experiments in the absence of these corrections.

Signatures of chaos in the Brillouin zone.

PubMed

Barr, Aaron; Barr, Ariel; Porter, Max D; Reichl, Linda E

2017-10-01

When the classical dynamics of a particle in a finite two-dimensional billiard undergoes a transition to chaos, the quantum dynamics of the particle also shows manifestations of chaos in the form of scarring of wave functions and changes in energy level spacing distributions. If we "tile" an infinite plane with such billiards, we find that the Bloch states on the lattice undergo avoided crossings, energy level spacing statistics change from Poisson-like to Wigner-like, and energy sheets of the Brillouin zone begin to "mix" as the classical dynamics of the billiard changes from regular to chaotic behavior.

Application of quantum master equation for long-term prognosis of asset-prices

NASA Astrophysics Data System (ADS)

Khrennikova, Polina

2016-05-01

This study combines the disciplines of behavioral finance and an extension of econophysics, namely the concepts and mathematical structure of quantum physics. We apply the formalism of quantum theory to model the dynamics of some correlated financial assets, where the proposed model can be potentially applied for developing a long-term prognosis of asset price formation. At the informational level, the asset price states interact with each other by the means of a ;financial bath;. The latter is composed of agents' expectations about the future developments of asset prices on the finance market, as well as financially important information from mass-media, society, and politicians. One of the essential behavioral factors leading to the quantum-like dynamics of asset prices is the irrationality of agents' expectations operating on the finance market. These expectations lead to a deeper type of uncertainty concerning the future price dynamics of the assets, than given by a classical probability theory, e.g., in the framework of the classical financial mathematics, which is based on the theory of stochastic processes. The quantum dimension of the uncertainty in price dynamics is expressed in the form of the price-states superposition and entanglement between the prices of the different financial assets. In our model, the resolution of this deep quantum uncertainty is mathematically captured with the aid of the quantum master equation (its quantum Markov approximation). We illustrate our model of preparation of a future asset price prognosis by a numerical simulation, involving two correlated assets. Their returns interact more intensively, than understood by a classical statistical correlation. The model predictions can be extended to more complex models to obtain price configuration for multiple assets and portfolios.

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

NASA Technical Reports Server (NTRS)

Kikuchi, Hideaki; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; Iyetomi, Hiroshi; Ogata, Shuji; Kouno, Takahisa; Shimojo, Fuyuki; Tsuruta, Kanji; Saini, Subhash;

Public classical communication in quantum cryptography: Error correction, integrity, and authentication

DOE Office of Scientific and Technical Information (OSTI.GOV)

Timofeev, A. V.; Pomozov, D. I.; Makkaveev, A. P.

2007-05-15

Quantum cryptography systems combine two communication channels: a quantum and a classical one. (They can be physically implemented in the same fiber-optic link, which is employed as a quantum channel when one-photon states are transmitted and as a classical one when it carries classical data traffic.) Both channels are supposed to be insecure and accessible to an eavesdropper. Error correction in raw keys, interferometer balancing, and other procedures are performed by using the public classical channel. A discussion of the requirements to be met by the classical channel is presented.

Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states

DOE Office of Scientific and Technical Information (OSTI.GOV)

McClean, Jarrod R.; Kimchi-Schwartz, Mollie E.; Carter, Jonathan

Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One powerful example of such a hybrid quantum-classical approach optimized for classically intractable eigenvalue problems is the variational quantum eigensolver, built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed as leaders among the candidates for the first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even nonsystematic decoherence errors by introducing an exactly solvable channelmore » model of variational state preparation. Moreover, we develop a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions by leveraging additional measurements and classical resources. In conclusion, we demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error-correction codes.« less

Out-of-time-ordered measurements as a probe of quantum dynamics

NASA Astrophysics Data System (ADS)

Bordia, Pranjal; Alet, Fabien; Hosur, Pavan

2018-03-01

Probing the out-of-equilibrium dynamics of quantum matter has gained renewed interest owing to immense experimental progress in artificial quantum systems. Dynamical quantum measures such as the growth of entanglement entropy and out-of-time-ordered correlators (OTOCs) have been shown to provide great insight by exposing subtle quantum features invisible to traditional measures such as mass transport. However, measuring them in experiments requires either identical copies of the system, an ancilla qubit coupled to the whole system, or many measurements on a single copy, thereby making scalability extremely complex and hence, severely limiting their potential. Here, we introduce an alternative quantity, the out-of-time-ordered measurement (OTOM), which involves measuring a single observable on a single copy of the system, while retaining the distinctive features of the OTOCs. We show, theoretically, that OTOMs are closely related to OTOCs in a doubled system with the same quantum statistical properties as the original system. Using exact diagonalization, we numerically simulate classical mass transport, as well as quantum dynamics through computations of the OTOC, the OTOM, and the entanglement entropy in quantum spin chain models in various interesting regimes (including chaotic and many-body localized systems). Our results demonstrate that an OTOM can successfully reveal subtle aspects of quantum dynamics hidden to classical measures and, crucially, provide experimental access to them.

Workflow of the Grover algorithm simulation incorporating CUDA and GPGPU

NASA Astrophysics Data System (ADS)

Lu, Xiangwen; Yuan, Jiabin; Zhang, Weiwei

2013-09-01

The Grover quantum search algorithm, one of only a few representative quantum algorithms, can speed up many classical algorithms that use search heuristics. No true quantum computer has yet been developed. For the present, simulation is one effective means of verifying the search algorithm. In this work, we focus on the simulation workflow using a compute unified device architecture (CUDA). Two simulation workflow schemes are proposed. These schemes combine the characteristics of the Grover algorithm and the parallelism of general-purpose computing on graphics processing units (GPGPU). We also analyzed the optimization of memory space and memory access from this perspective. We implemented four programs on CUDA to evaluate the performance of schemes and optimization. Through experimentation, we analyzed the organization of threads suited to Grover algorithm simulations, compared the storage costs of the four programs, and validated the effectiveness of optimization. Experimental results also showed that the distinguished program on CUDA outperformed the serial program of libquantum on a CPU with a speedup of up to 23 times (12 times on average), depending on the scale of the simulation.

Proliferation of Observables and Measurement in Quantum-Classical Hybrids

NASA Astrophysics Data System (ADS)

Elze, Hans-Thomas

2012-01-01

Following a review of quantum-classical hybrid dynamics, we discuss the ensuing proliferation of observables and relate it to measurements of (would-be) quantum mechanical degrees of freedom performed by (would-be) classical ones (if they were separable). Hybrids consist in coupled classical (CL) and quantum mechanical (QM) objects. Numerous consistency requirements for their description have been discussed and are fulfilled here. We summarize a representation of quantum mechanics in terms of classical analytical mechanics which is naturally extended to QM-CL hybrids. This framework allows for superposition, separable, and entangled states originating in the QM sector, admits experimenter's "Free Will", and is local and nonsignaling. Presently, we study the set of hybrid observables, which is larger than the Cartesian product of QM and CL observables of its components; yet it is smaller than a corresponding product of all-classical observables. Thus, quantumness and classicality infect each other.

Quantum Social Science

NASA Astrophysics Data System (ADS)

Haven, Emmanuel; Khrennikov, Andrei

2013-01-01

Preface; Part I. Physics Concepts in Social Science? A Discussion: 1. Classical, statistical and quantum mechanics: all in one; 2. Econophysics: statistical physics and social science; 3. Quantum social science: a non-mathematical motivation; Part II. Mathematics and Physics Preliminaries: 4. Vector calculus and other mathematical preliminaries; 5. Basic elements of quantum mechanics; 6. Basic elements of Bohmian mechanics; Part III. Quantum Probabilistic Effects in Psychology: Basic Questions and Answers: 7. A brief overview; 8. Interference effects in psychology - an introduction; 9. A quantum-like model of decision making; Part IV. Other Quantum Probabilistic Effects in Economics, Finance and Brain Sciences: 10. Financial/economic theory in crisis; 11. Bohmian mechanics in finance and economics; 12. The Bohm-Vigier Model and path simulation; 13. Other applications to economic/financial theory; 14. The neurophysiological sources of quantum-like processing in the brain; Conclusion; Glossary; Index.

Quantum adiabatic computation with a constant gap is not useful in one dimension.

PubMed

Hastings, M B

2009-07-31

We show that it is possible to use a classical computer to efficiently simulate the adiabatic evolution of a quantum system in one dimension with a constant spectral gap, starting the adiabatic evolution from a known initial product state. The proof relies on a recently proven area law for such systems, implying the existence of a good matrix product representation of the ground state, combined with an appropriate algorithm to update the matrix product state as the Hamiltonian is changed. This implies that adiabatic evolution with such Hamiltonians is not useful for universal quantum computation. Therefore, adiabatic algorithms which are useful for universal quantum computation either require a spectral gap tending to zero or need to be implemented in more than one dimension (we leave open the question of the computational power of adiabatic simulation with a constant gap in more than one dimension).

Diffusion Monte Carlo approach versus adiabatic computation for local Hamiltonians

NASA Astrophysics Data System (ADS)

Bringewatt, Jacob; Dorland, William; Jordan, Stephen P.; Mink, Alan

2018-02-01

Most research regarding quantum adiabatic optimization has focused on stoquastic Hamiltonians, whose ground states can be expressed with only real non-negative amplitudes and thus for whom destructive interference is not manifest. This raises the question of whether classical Monte Carlo algorithms can efficiently simulate quantum adiabatic optimization with stoquastic Hamiltonians. Recent results have given counterexamples in which path-integral and diffusion Monte Carlo fail to do so. However, most adiabatic optimization algorithms, such as for solving MAX-k -SAT problems, use k -local Hamiltonians, whereas our previous counterexample for diffusion Monte Carlo involved n -body interactions. Here we present a 6-local counterexample which demonstrates that even for these local Hamiltonians there are cases where diffusion Monte Carlo cannot efficiently simulate quantum adiabatic optimization. Furthermore, we perform empirical testing of diffusion Monte Carlo on a standard well-studied class of permutation-symmetric tunneling problems and similarly find large advantages for quantum optimization over diffusion Monte Carlo.

Thermodynamics of Small Alkali Metal Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlcek, Lukas; Uhlik, Filip; Moucka, Filip

We evaluate the ability of selected classical molecular models to describe the thermodynamic and structural aspects of gas-phase hydration of alkali halide ions and the formation of small water clusters. To understand the effect of many-body interactions (polarization) and charge penetration effects on the accuracy of a force field, we perform Monte Carlo simulations with three rigid water models using different functional forms to account for these effects: (i) point charge non-polarizable SPC/E, (ii) Drude point charge polarizable SWM4- DP, and (iii) Drude Gaussian charge polarizable BK3. Model predictions are compared with experimental Gibbs free energies and enthalpies of ionmore » hydration, and with microscopic structural properties obtained from quantum DFT calculations. We find that all three models provide comparable predictions for pure water clusters and cation hydration, but differ significantly in their description of anion hydration. None of the investigated classical force fields can consistently and quantitatively reproduce the experimental gas phase hydration thermodynamics. The outcome of this study highlights the relation between the functional form that describes the effective intermolecular interactions and the accuracy of the resulting ion hydration properties.« less

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

Quantum information to the home

NASA Astrophysics Data System (ADS)

Choi, Iris; Young, Robert J.; Townsend, Paul D.

2011-06-01

Information encoded on individual quanta will play an important role in our future lives, much as classically encoded digital information does today. Combining quantum information carried by single photons with classical signals encoded on strong laser pulses in modern fibre-to-the-home (FTTH) networks is a significant challenge, the solution to which will facilitate the global distribution of quantum information to the home and with it a quantum internet [1]. In real-world networks, spontaneous Raman scattering in the optical fibre would induce crosstalk between the high-power classical channels and a single-photon quantum channel, such that the latter is unable to operate. Here, we show that the integration of quantum and classical information on an FTTH network is possible by performing quantum key distribution (QKD) on a network while simultaneously transferring realistic levels of classical data. Our novel scheme involves synchronously interleaving a channel of quantum data with the Raman scattered photons from a classical channel, exploiting the periodic minima in the instantaneous crosstalk and thereby enabling secure QKD to be performed.

Towards Quantum Cybernetics:. Optimal Feedback Control in Quantum Bio Informatics

NASA Astrophysics Data System (ADS)

Belavkin, V. P.

2009-02-01

A brief account of the quantum information dynamics and dynamical programming methods for the purpose of optimal control in quantum cybernetics with convex constraints and cońcave cost and bequest functions of the quantum state is given. Consideration is given to both open loop and feedback control schemes corresponding respectively to deterministic and stochastic semi-Markov dynamics of stable or unstable systems. For the quantum feedback control scheme with continuous observations we exploit the separation theorem of filtering and control aspects for quantum stochastic micro-dynamics of the total system. This allows to start with the Belavkin quantum filtering equation and derive the generalized Hamilton-Jacobi-Bellman equation using standard arguments of classical control theory. This is equivalent to a Hamilton-Jacobi equation with an extra linear dissipative term if the control is restricted to only Hamiltonian terms in the filtering equation. A controlled qubit is considered as an example throughout the development of the formalism. Finally, we discuss optimum observation strategies to obtain a pure quantum qubit state from a mixed one.

Quantum spatial propagation of squeezed light in a degenerate parametric amplifier

NASA Technical Reports Server (NTRS)

Deutsch, Ivan H.; Garrison, John C.

1992-01-01

Differential equations which describe the steady state spatial evolution of nonclassical light are established using standard quantum field theoretic techniques. A Schroedinger equation for the state vector of the optical field is derived using the quantum analog of the slowly varying envelope approximation (SVEA). The steady state solutions are those that satisfy the time independent Schroedinger equation. The resulting eigenvalue problem then leads to the spatial propagation equations. For the degenerate parametric amplifier this method shows that the squeezing parameter obey nonlinear differential equations coupled by the amplifier gain and phase mismatch. The solution to these differential equations is equivalent to one obtained from the classical three wave mixing steady state solution to the parametric amplifier with a nondepleted pump.

Experimental Verification of a Jarzynski-Related Information-Theoretic Equality by a Single Trapped Ion.

PubMed

Xiong, T P; Yan, L L; Zhou, F; Rehan, K; Liang, D F; Chen, L; Yang, W L; Ma, Z H; Feng, M; Vedral, V

2018-01-05

Most nonequilibrium processes in thermodynamics are quantified only by inequalities; however, the Jarzynski relation presents a remarkably simple and general equality relating nonequilibrium quantities with the equilibrium free energy, and this equality holds in both the classical and quantum regimes. We report a single-spin test and confirmation of the Jarzynski relation in the quantum regime using a single ultracold ^{40}Ca^{+} ion trapped in a harmonic potential, based on a general information-theoretic equality for a temporal evolution of the system sandwiched between two projective measurements. By considering both initially pure and mixed states, respectively, we verify, in an exact and fundamental fashion, the nonequilibrium quantum thermodynamics relevant to the mutual information and Jarzynski equality.

A quantum-classical theory with nonlinear and stochastic dynamics

NASA Astrophysics Data System (ADS)

Burić, N.; Popović, D. B.; Radonjić, M.; Prvanović, S.

2014-12-01

The method of constrained dynamical systems on the quantum-classical phase space is utilized to develop a theory of quantum-classical hybrid systems. Effects of the classical degrees of freedom on the quantum part are modeled using an appropriate constraint, and the interaction also includes the effects of neglected degrees of freedom. Dynamical law of the theory is given in terms of nonlinear stochastic differential equations with Hamiltonian and gradient terms. The theory provides a successful dynamical description of the collapse during quantum measurement.

Evidence for a Quantum-to-Classical Transition in a Pair of Coupled Quantum Rotors

NASA Astrophysics Data System (ADS)

Gadway, Bryce; Reeves, Jeremy; Krinner, Ludwig; Schneble, Dominik

2013-05-01

The understanding of how classical dynamics can emerge in closed quantum systems is a problem of fundamental importance. Remarkably, while classical behavior usually arises from coupling to thermal fluctuations or random spectral noise, it may also be an innate property of certain isolated, periodically driven quantum systems. Here, we experimentally realize the simplest such system, consisting of two coupled, kicked quantum rotors, by subjecting a coherent atomic matter wave to two periodically pulsed, incommensurate optical lattices. Momentum transport in this system is found to be radically different from that in a single kicked rotor, with a breakdown of dynamical localization and the emergence of classical diffusion. Our observation, which confirms a long-standing prediction for many-dimensional quantum-chaotic systems, sheds new light on the quantum-classical correspondence.

Robust quantum optimizer with full connectivity

PubMed Central

Nigg, Simon E.; Lörch, Niels; Tiwari, Rakesh P.

2017-01-01

Quantum phenomena have the potential to speed up the solution of hard optimization problems. For example, quantum annealing, based on the quantum tunneling effect, has recently been shown to scale exponentially better with system size than classical simulated annealing. However, current realizations of quantum annealers with superconducting qubits face two major challenges. First, the connectivity between the qubits is limited, excluding many optimization problems from a direct implementation. Second, decoherence degrades the success probability of the optimization. We address both of these shortcomings and propose an architecture in which the qubits are robustly encoded in continuous variable degrees of freedom. By leveraging the phenomenon of flux quantization, all-to-all connectivity with sufficient tunability to implement many relevant optimization problems is obtained without overhead. Furthermore, we demonstrate the robustness of this architecture by simulating the optimal solution of a small instance of the nondeterministic polynomial-time hard (NP-hard) and fully connected number partitioning problem in the presence of dissipation. PMID:28435880

Signatures of bifurcation on quantum correlations: Case of the quantum kicked top

NASA Astrophysics Data System (ADS)

Bhosale, Udaysinh T.; Santhanam, M. S.

2017-01-01

Quantum correlations reflect the quantumness of a system and are useful resources for quantum information and computational processes. Measures of quantum correlations do not have a classical analog and yet are influenced by classical dynamics. In this work, by modeling the quantum kicked top as a multiqubit system, the effect of classical bifurcations on measures of quantum correlations such as the quantum discord, geometric discord, and Meyer and Wallach Q measure is studied. The quantum correlation measures change rapidly in the vicinity of a classical bifurcation point. If the classical system is largely chaotic, time averages of the correlation measures are in good agreement with the values obtained by considering the appropriate random matrix ensembles. The quantum correlations scale with the total spin of the system, representing its semiclassical limit. In the vicinity of trivial fixed points of the kicked top, the scaling function decays as a power law. In the chaotic limit, for large total spin, quantum correlations saturate to a constant, which we obtain analytically, based on random matrix theory, for the Q measure. We also suggest that it can have experimental consequences.

Mixed quantum/classical approach to OH-stretch inelastic incoherent neutron scattering spectroscopy for ambient and supercooled liquid water and ice Ih

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, L.; Skinner, J. L.

2015-07-07

OH-stretch inelastic incoherent neutron scattering (IINS) has been measured to determine the vibrational density of states (VDOS) in the OH-stretch region for liquid water, supercooled water, and ice Ih, providing complementary information to IR and Raman spectroscopies about hydrogen bonding in these phases. In this work, we extend the combined electronic-structure/molecular-dynamics (ES/MD) method, originally developed by Skinner and co-workers to simulate OH-stretch IR and Raman spectra, to the calculation of IINS spectra with small k values. The agreement between theory and experiment in the limit k → 0 is reasonable, further validating the reliability of the ES/MD method in simulatingmore » OH-stretch spectroscopy in condensed phases. The connections and differences between IINS and IR spectra are analyzed to illustrate the advantages of IINS over IR in estimating the OH-stretch VDOS.« less

Finite-range Coulomb gas models of banded random matrices and quantum kicked rotors

NASA Astrophysics Data System (ADS)

Pandey, Akhilesh; Kumar, Avanish; Puri, Sanjay

2017-11-01

Dyson demonstrated an equivalence between infinite-range Coulomb gas models and classical random matrix ensembles for the study of eigenvalue statistics. We introduce finite-range Coulomb gas (FRCG) models via a Brownian matrix process, and study them analytically and by Monte Carlo simulations. These models yield new universality classes, and provide a theoretical framework for the study of banded random matrices (BRMs) and quantum kicked rotors (QKRs). We demonstrate that, for a BRM of bandwidth b and a QKR of chaos parameter α , the appropriate FRCG model has the effective range d =b2/N =α2/N , for large N matrix dimensionality. As d increases, there is a transition from Poisson to classical random matrix statistics.