Universal Adiabatic Quantum Computing using Double Quantum Dot Charge Qubits

NASA Astrophysics Data System (ADS)

Ryan-Anderson, Ciaran; Jacobson, N. Tobias; Landahl, Andrew

Adiabatic quantum computation (AQC) provides one path to achieving universal quantum computing in experiment. Computation in the AQC model occurs by starting with an easy to prepare groundstate of some simple Hamiltonian and then adiabatically evolving the Hamiltonian to obtain the groundstate of a final, more complex Hamiltonian. It has been shown that the circuit model can be mapped to AQC Hamiltonians and, thus, AQC can be made universal. Further, these Hamiltonians can be made planar and two-local. We propose using double quantum dot charge qubits (DQDs) to implement such universal AQC Hamiltonians. However, the geometry and restricted set of interactions of DQDs make the application of even these 2-local planar Hamiltonians non-trivial. We present a construction tailored to DQDs to overcome the geometric and interaction contraints and allow for universal AQC. These constraints are dealt with in this construction by making use of perturbation gadgets, which introduce ancillary qubits to mediate interactions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Qubit lattice coherence induced by electromagnetic pulses in superconducting metamaterials.

PubMed

Ivić, Z; Lazarides, N; Tsironis, G P

2016-07-12

Quantum bits (qubits) are at the heart of quantum information processing schemes. Currently, solid-state qubits, and in particular the superconducting ones, seem to satisfy the requirements for being the building blocks of viable quantum computers, since they exhibit relatively long coherence times, extremely low dissipation, and scalability. The possibility of achieving quantum coherence in macroscopic circuits comprising Josephson junctions, envisioned by Legett in the 1980's, was demonstrated for the first time in a charge qubit; since then, the exploitation of macroscopic quantum effects in low-capacitance Josephson junction circuits allowed for the realization of several kinds of superconducting qubits. Furthermore, coupling between qubits has been successfully achieved that was followed by the construction of multiple-qubit logic gates and the implementation of several algorithms. Here it is demonstrated that induced qubit lattice coherence as well as two remarkable quantum coherent optical phenomena, i.e., self-induced transparency and Dicke-type superradiance, may occur during light-pulse propagation in quantum metamaterials comprising superconducting charge qubits. The generated qubit lattice pulse forms a compound "quantum breather" that propagates in synchrony with the electromagnetic pulse. The experimental confirmation of such effects in superconducting quantum metamaterials may open a new pathway to potentially powerful quantum computing.

Lithographically defined few-electron silicon quantum dots based on a silicon-on-insulator substrate

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

Horibe, Kosuke; Oda, Shunri; Kodera, Tetsuo, E-mail: kodera.t.ac@m.titech.ac.jp

2015-02-23

Silicon quantum dot (QD) devices with a proximal single-electron transistor (SET) charge sensor have been fabricated in a metal-oxide-semiconductor structure based on a silicon-on-insulator substrate. The charge state of the QDs was clearly read out using the charge sensor via the SET current. The lithographically defined small QDs enabled clear observation of the few-electron regime of a single QD and a double QD by charge sensing. Tunnel coupling on tunnel barriers of the QDs can be controlled by tuning the top-gate voltages, which can be used for manipulation of the spin quantum bit via exchange interaction between tunnel-coupled QDs. Themore » lithographically defined silicon QD device reported here is technologically simple and does not require electrical gates to create QD confinement potentials, which is advantageous for the integration of complicated constructs such as multiple QD structures with SET charge sensors for the purpose of spin-based quantum computing.« less

Comparison of low frequency charge noise in identically patterned Si/SiO{sub 2} and Si/SiGe quantum dots

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

Freeman, Blake M.; Schoenfield, Joshua S.; Jiang, HongWen

We investigate and compare the charge noise in Si/SiO{sub 2} and Si/SiGe gate defined quantum dots with identically patterned gates by measuring the low frequency 1/f current noise through the biased quantum dots in the coulomb blockade regime. The current noise is normalized and used to extract a measurement of the potential energy noise in the system. Additionally, the temperature dependence of this noise is investigated. The measured charge noise in Si/SiO{sub 2} compares favorably with that of the SiGe device as well as previous measurements made on other substrates suggesting Si/SiO{sub 2} is a potential candidate for spin basedmore » quantum computing.« less

State-conditional coherent charge qubit oscillations in a Si/SiGe quadruple quantum dot

NASA Astrophysics Data System (ADS)

Ward, Daniel R.; Kim, Dohun; Savage, Donald E.; Lagally, Max G.; Foote, Ryan H.; Friesen, Mark; Coppersmith, Susan N.; Eriksson, Mark A.

2016-10-01

Universal quantum computation requires high-fidelity single-qubit rotations and controlled two-qubit gates. Along with high-fidelity single-qubit gates, strong efforts have been made in developing robust two-qubit logic gates in electrically gated quantum dot systems to realise a compact and nanofabrication-compatible architecture. Here we perform measurements of state-conditional coherent oscillations of a charge qubit. Using a quadruple quantum dot formed in a Si/SiGe heterostructure, we show the first demonstration of coherent two-axis control of a double quantum dot charge qubit in undoped Si/SiGe, performing Larmor and Ramsey oscillation measurements. We extract the strength of the capacitive coupling between a pair of double quantum dots by measuring the detuning energy shift (≈75 μeV) of one double dot depending on the excess charge configuration of the other double dot. We further demonstrate that the strong capacitive coupling allows fast, state-conditional Landau-Zener-Stückelberg oscillations with a conditional π phase flip time of about 80 ps, showing a promising pathway towards multi-qubit entanglement and control in semiconductor quantum dots.

State-conditional coherent charge qubit oscillations in a Si/SiGe quadruple quantum dot

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

Ward, Daniel R.; Kim, Dohun; Savage, Donald E.

Universal quantum computation requires high-fidelity single-qubit rotations and controlled two-qubit gates. Along with high-fidelity single-qubit gates, strong efforts have been made in developing robust two-qubit logic gates in electrically gated quantum dot systems to realise a compact and nanofabrication-compatible architecture. Here we perform measurements of state-conditional coherent oscillations of a charge qubit. Using a quadruple quantum dot formed in a Si/SiGe heterostructure, we show the first demonstration of coherent two-axis control of a double quantum dot charge qubit in undoped Si/SiGe, performing Larmor and Ramsey oscillation measurements. We extract the strength of the capacitive coupling between a pair of doublemore » quantum dots by measuring the detuning energy shift (≈75 μeV) of one double dot depending on the excess charge configuration of the other double dot. Finally, we further demonstrate that the strong capacitive coupling allows fast, state-conditional Landau–Zener–Stückelberg oscillations with a conditional π phase flip time of about 80 ps, showing a promising pathway towards multi-qubit entanglement and control in semiconductor quantum dots.« less

State-conditional coherent charge qubit oscillations in a Si/SiGe quadruple quantum dot

DOE PAGES

Ward, Daniel R.; Kim, Dohun; Savage, Donald E.; ...

2016-10-18

Universal quantum computation requires high-fidelity single-qubit rotations and controlled two-qubit gates. Along with high-fidelity single-qubit gates, strong efforts have been made in developing robust two-qubit logic gates in electrically gated quantum dot systems to realise a compact and nanofabrication-compatible architecture. Here we perform measurements of state-conditional coherent oscillations of a charge qubit. Using a quadruple quantum dot formed in a Si/SiGe heterostructure, we show the first demonstration of coherent two-axis control of a double quantum dot charge qubit in undoped Si/SiGe, performing Larmor and Ramsey oscillation measurements. We extract the strength of the capacitive coupling between a pair of doublemore » quantum dots by measuring the detuning energy shift (≈75 μeV) of one double dot depending on the excess charge configuration of the other double dot. Finally, we further demonstrate that the strong capacitive coupling allows fast, state-conditional Landau–Zener–Stückelberg oscillations with a conditional π phase flip time of about 80 ps, showing a promising pathway towards multi-qubit entanglement and control in semiconductor quantum dots.« less

Qubit lattice coherence induced by electromagnetic pulses in superconducting metamaterials

PubMed Central

Ivić, Z.; Lazarides, N.; Tsironis, G. P.

2016-01-01

Quantum bits (qubits) are at the heart of quantum information processing schemes. Currently, solid-state qubits, and in particular the superconducting ones, seem to satisfy the requirements for being the building blocks of viable quantum computers, since they exhibit relatively long coherence times, extremely low dissipation, and scalability. The possibility of achieving quantum coherence in macroscopic circuits comprising Josephson junctions, envisioned by Legett in the 1980’s, was demonstrated for the first time in a charge qubit; since then, the exploitation of macroscopic quantum effects in low-capacitance Josephson junction circuits allowed for the realization of several kinds of superconducting qubits. Furthermore, coupling between qubits has been successfully achieved that was followed by the construction of multiple-qubit logic gates and the implementation of several algorithms. Here it is demonstrated that induced qubit lattice coherence as well as two remarkable quantum coherent optical phenomena, i.e., self-induced transparency and Dicke-type superradiance, may occur during light-pulse propagation in quantum metamaterials comprising superconducting charge qubits. The generated qubit lattice pulse forms a compound ”quantum breather” that propagates in synchrony with the electromagnetic pulse. The experimental confirmation of such effects in superconducting quantum metamaterials may open a new pathway to potentially powerful quantum computing. PMID:27403780

Qubit lattice coherence induced by electromagnetic pulses in superconducting metamaterials

NASA Astrophysics Data System (ADS)

Ivić, Z.; Lazarides, N.; Tsironis, G. P.

2016-07-01

Quantum bits (qubits) are at the heart of quantum information processing schemes. Currently, solid-state qubits, and in particular the superconducting ones, seem to satisfy the requirements for being the building blocks of viable quantum computers, since they exhibit relatively long coherence times, extremely low dissipation, and scalability. The possibility of achieving quantum coherence in macroscopic circuits comprising Josephson junctions, envisioned by Legett in the 1980’s, was demonstrated for the first time in a charge qubit; since then, the exploitation of macroscopic quantum effects in low-capacitance Josephson junction circuits allowed for the realization of several kinds of superconducting qubits. Furthermore, coupling between qubits has been successfully achieved that was followed by the construction of multiple-qubit logic gates and the implementation of several algorithms. Here it is demonstrated that induced qubit lattice coherence as well as two remarkable quantum coherent optical phenomena, i.e., self-induced transparency and Dicke-type superradiance, may occur during light-pulse propagation in quantum metamaterials comprising superconducting charge qubits. The generated qubit lattice pulse forms a compound ”quantum breather” that propagates in synchrony with the electromagnetic pulse. The experimental confirmation of such effects in superconducting quantum metamaterials may open a new pathway to potentially powerful quantum computing.

Scalar quantum electrodynamics via Duffin-Kemmer-Petiau gauge theory in the Heisenberg picture: Vacuum polarization

NASA Astrophysics Data System (ADS)

Beltran, J.; Maia, N. T.; Pimentel, B. M.

2018-04-01

Scalar Quantum Electrodynamics is investigated in the Heisenberg picture via the Duffin-Kemmer-Petiau gauge theory. On this framework, a perturbative method is used to compute the vacuum polarization tensor and its corresponding induced current for the case of a charged scalar field in the presence of an external electromagnetic field. Charge renormalization is brought into discussion for the interpretation of the results for the vacuum polarization.

Quantum chemical approach to estimating the thermodynamics of metabolic reactions.

PubMed

Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

2014-11-12

Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism.

Operation of a quantum dot in the finite-state machine mode: Single-electron dynamic memory

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

Klymenko, M. V.; Klein, M.; Levine, R. D.

2016-07-14

A single electron dynamic memory is designed based on the non-equilibrium dynamics of charge states in electrostatically defined metallic quantum dots. Using the orthodox theory for computing the transfer rates and a master equation, we model the dynamical response of devices consisting of a charge sensor coupled to either a single and or a double quantum dot subjected to a pulsed gate voltage. We show that transition rates between charge states in metallic quantum dots are characterized by an asymmetry that can be controlled by the gate voltage. This effect is more pronounced when the switching between charge states correspondsmore » to a Markovian process involving electron transport through a chain of several quantum dots. By simulating the dynamics of electron transport we demonstrate that the quantum box operates as a finite-state machine that can be addressed by choosing suitable shapes and switching rates of the gate pulses. We further show that writing times in the ns range and retention memory times six orders of magnitude longer, in the ms range, can be achieved on the double quantum dot system using experimentally feasible parameters, thereby demonstrating that the device can operate as a dynamic single electron memory.« less

Bohm's Quantum Potential and the Visualization of Molecular Structure

NASA Technical Reports Server (NTRS)

Levit, Creon; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

David Bohm's ontological interpretation of quantum theory can shed light on otherwise counter-intuitive quantum mechanical phenomena including chemical bonding. In the field of quantum chemistry, Richard Bader has shown that the topology of the Laplacian of the electronic charge density characterizes many features of molecular structure and reactivity. Visual and computational examination suggests that the Laplacian of Bader and the quantum potential of Bohm are morphologically equivalent. It appears that Bohmian mechanics and the quantum potential can make chemistry as clear as they makes physics.

Silicon Quantum Dots with Counted Antimony Donor Implants

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

Singh, Meenakshi; Pacheco, Jose L.; Perry, Daniel Lee

2015-10-01

Deterministic control over the location and number of donors is crucial to donor spin quantum bits (qubits) in semiconductor based quantum computing. A focused ion beam is used to implant close to quantum dots. Ion detectors are integrated next to the quantum dots to sense the implants. The numbers of ions implanted can be counted to a precision of a single ion. Regular coulomb blockade is observed from the quantum dots. Charge offsets indicative of donor ionization, are observed in devices with counted implants.

Local Gate Control of a Carbon Nanotube Double Quantum Dot

DTIC Science & Technology

2016-04-04

Nanotube Double Quantum Dot N. Mason,*† M. J. Biercuk,* C. M. Marcus† We have measured carbon nanotube quantum dots with multiple electro- static gates and...computation. Carbon nanotubes have been considered lead- ing candidates for nanoscale electronic applica- tions (1, 2). Previous measurements of nano- tube...electronics have shown electron confine- ment (quantum dot) effects such as single- electron charging and energy-level quantization (3–5). Nanotube

Improving the gate fidelity of capacitively coupled spin qubits

NASA Astrophysics Data System (ADS)

Wang, Xin; Barnes, Edwin

2015-03-01

Precise execution of quantum gates acting on two or multiple qubits is essential to quantum computation. For semiconductor spin qubits coupled via capacitive interaction, the best fidelity for a two-qubit gate demonstrated so far is around 70%, insufficient for fault-tolerant quantum computation. In this talk we present control protocols that may substantially improve the robustness of two-qubit gates against both nuclear noise and charge noise. Our pulse sequences incorporate simultaneous dynamical decoupling protocols and are simple enough for immediate experimental realization. Together with existing control protocols for single-qubit gates, our results constitute an important step toward scalable quantum computation using spin qubits. This work is done in collaboration with Sankar Das Sarma and supported by LPS-NSA-CMTC and IARPA-MQCO.

Jahn-Teller effect in molecular electronics: quantum cellular automata

NASA Astrophysics Data System (ADS)

Tsukerblat, B.; Palii, A.; Clemente-Juan, J. M.; Coronado, E.

2017-05-01

The article summarizes the main results of application of the theory of the Jahn-Teller (JT) and pseudo JT effects to the description of molecular quantum dot cellular automata (QCA), a new paradigm of quantum computing. The following issues are discussed: 1) QCA as a new paradigm of quantum computing, principles and advantages; 2) molecular implementation of QCA; 3) role of the JT effect in charge trapping, encoding of binary information in the quantum cell and non-linear cell-cell response; 4) spin-switching in molecular QCA based on mixed-valence cell; 5) intervalence optical absorption in tetrameric molecular mixed-valence cell through the symmetry assisted approach to the multimode/multilevel JT and pseudo JT problems.

Time Division Multiplexing of Semiconductor Qubits

NASA Astrophysics Data System (ADS)

Jarratt, Marie Claire; Hornibrook, John; Croot, Xanthe; Watson, John; Gardner, Geoff; Fallahi, Saeed; Manfra, Michael; Reilly, David

Readout chains, comprising resonators, amplifiers, and demodulators, are likely to be precious resources in quantum computing architectures. The potential to share readout resources is contingent on realising efficient means of time-division multiplexing (TDM) schemes that are compatible with quantum computing. Here, we demonstrate TDM using a GaAs quantum dot device with multiple charge sensors. Our device incorporates chip-level switches that do not load the impedance matching network. When used in conjunction with frequency multiplexing, each frequency tone addresses multiple time-multiplexed qubits, vastly increasing the capacity of a single readout line.

Quantum computers based on electron spins controlled by ultrafast off-resonant single optical pulses.

PubMed

Clark, Susan M; Fu, Kai-Mei C; Ladd, Thaddeus D; Yamamoto, Yoshihisa

2007-07-27

We describe a fast quantum computer based on optically controlled electron spins in charged quantum dots that are coupled to microcavities. This scheme uses broadband optical pulses to rotate electron spins and provide the clock signal to the system. Nonlocal two-qubit gates are performed by phase shifts induced by electron spins on laser pulses propagating along a shared waveguide. Numerical simulations of this scheme demonstrate high-fidelity single-qubit and two-qubit gates with operation times comparable to the inverse Zeeman frequency.

Process-independent strong running coupling

DOE PAGES

Binosi, Daniele; Mezrag, Cedric; Papavassiliou, Joannis; ...

2017-09-25

Here, we unify two widely different approaches to understanding the infrared behavior of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realized via quantum field equations in the continuum theory. Using the latter, we explain and calculate a process-independent running-coupling for QCD, a new type of effective charge that is an analogue of the Gell-Mann–Low effective coupling in quantum electrodynamics. The result is almost identical to the process-dependent effective charge defined via the Bjorken sum rule, which provides one of the most basic constraints on our knowledge of nucleon spin structure. As a result, thismore » reveals the Bjorken sum to be a near direct means by which to gain empirical insight into QCD's Gell-Mann–Low effective charge.« less

Process-independent strong running coupling

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

Binosi, Daniele; Mezrag, Cedric; Papavassiliou, Joannis

Here, we unify two widely different approaches to understanding the infrared behavior of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realized via quantum field equations in the continuum theory. Using the latter, we explain and calculate a process-independent running-coupling for QCD, a new type of effective charge that is an analogue of the Gell-Mann–Low effective coupling in quantum electrodynamics. The result is almost identical to the process-dependent effective charge defined via the Bjorken sum rule, which provides one of the most basic constraints on our knowledge of nucleon spin structure. As a result, thismore » reveals the Bjorken sum to be a near direct means by which to gain empirical insight into QCD's Gell-Mann–Low effective charge.« less

Quantum Chemical Approach to Estimating the Thermodynamics of Metabolic Reactions

PubMed Central

Jinich, Adrian; Rappoport, Dmitrij; Dunn, Ian; Sanchez-Lengeling, Benjamin; Olivares-Amaya, Roberto; Noor, Elad; Even, Arren Bar; Aspuru-Guzik, Alán

2014-01-01

Thermodynamics plays an increasingly important role in modeling and engineering metabolism. We present the first nonempirical computational method for estimating standard Gibbs reaction energies of metabolic reactions based on quantum chemistry, which can help fill in the gaps in the existing thermodynamic data. When applied to a test set of reactions from core metabolism, the quantum chemical approach is comparable in accuracy to group contribution methods for isomerization and group transfer reactions and for reactions not including multiply charged anions. The errors in standard Gibbs reaction energy estimates are correlated with the charges of the participating molecules. The quantum chemical approach is amenable to systematic improvements and holds potential for providing thermodynamic data for all of metabolism. PMID:25387603

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

A Biomimetic-Computational Approach to Optimizing the Quantum Efficiency of Photovoltaics

NASA Astrophysics Data System (ADS)

Perez, Lisa M.; Holzenburg, Andreas

The most advanced low-cost organic photovoltaic cells have a quantum efficiency of 10%. This is in stark contrast to plant/bacterial light-harvesting systems which offer quantum efficiencies close to unity. Of particular interest is the highly effective quantum coherence-enabled energy transfer (Fig. 1). Noting that quantum coherence is promoted by charged residues and local dielectrics, classical atomistic simulations and time-dependent density functional theory (DFT) are used to identify charge/dielectric patterns and electronic coupling at exactly defined energy transfer interfaces. The calculations make use of structural information obtained on photosynthetic protein-pigment complexes while still in the native membrane making it possible to establish a link between supramolecular organization and quantum coherence in terms of what length scales enable fast energy transport and prevent quenching. Calculating energy transfer efficiencies between components based on different proximities will permit the search for patterns that enable defining material properties suitable for advanced photovoltaics.

Experimental Realization of High-Efficiency Counterfactual Computation.

PubMed

Kong, Fei; Ju, Chenyong; Huang, Pu; Wang, Pengfei; Kong, Xi; Shi, Fazhan; Jiang, Liang; Du, Jiangfeng

2015-08-21

Counterfactual computation (CFC) exemplifies the fascinating quantum process by which the result of a computation may be learned without actually running the computer. In previous experimental studies, the counterfactual efficiency is limited to below 50%. Here we report an experimental realization of the generalized CFC protocol, in which the counterfactual efficiency can break the 50% limit and even approach unity in principle. The experiment is performed with the spins of a negatively charged nitrogen-vacancy color center in diamond. Taking advantage of the quantum Zeno effect, the computer can remain in the not-running subspace due to the frequent projection by the environment, while the computation result can be revealed by final detection. The counterfactual efficiency up to 85% has been demonstrated in our experiment, which opens the possibility of many exciting applications of CFC, such as high-efficiency quantum integration and imaging.

Experimental Realization of High-Efficiency Counterfactual Computation

NASA Astrophysics Data System (ADS)

Kong, Fei; Ju, Chenyong; Huang, Pu; Wang, Pengfei; Kong, Xi; Shi, Fazhan; Jiang, Liang; Du, Jiangfeng

2015-08-01

Counterfactual computation (CFC) exemplifies the fascinating quantum process by which the result of a computation may be learned without actually running the computer. In previous experimental studies, the counterfactual efficiency is limited to below 50%. Here we report an experimental realization of the generalized CFC protocol, in which the counterfactual efficiency can break the 50% limit and even approach unity in principle. The experiment is performed with the spins of a negatively charged nitrogen-vacancy color center in diamond. Taking advantage of the quantum Zeno effect, the computer can remain in the not-running subspace due to the frequent projection by the environment, while the computation result can be revealed by final detection. The counterfactual efficiency up to 85% has been demonstrated in our experiment, which opens the possibility of many exciting applications of CFC, such as high-efficiency quantum integration and imaging.

Efficient approach to obtain free energy gradient using QM/MM MD simulation

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

Asada, Toshio; Koseki, Shiro; The Research Institute for Molecular Electronic Devices

2015-12-31

The efficient computational approach denoted as charge and atom dipole response kernel (CDRK) model to consider polarization effects of the quantum mechanical (QM) region is described using the charge response and the atom dipole response kernels for free energy gradient (FEG) calculations in the quantum mechanical/molecular mechanical (QM/MM) method. CDRK model can reasonably reproduce energies and also energy gradients of QM and MM atoms obtained by expensive QM/MM calculations in a drastically reduced computational time. This model is applied on the acylation reaction in hydrated trypsin-BPTI complex to optimize the reaction path on the free energy surface by means ofmore » FEG and the nudged elastic band (NEB) method.« less

One-Loop Test of Quantum Black Holes in anti–de Sitter Space

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

Liu, James T.; Pando Zayas, Leopoldo A.; Rathee, Vimal

Within 11-dimensional supergravity we compute the logarithmic correction to the entropy of magnetically charged asymptotically AdS4 black holes with arbitrary horizon topology. We find perfect agreement with the expected microscopic result arising from the dual field theory computation of the topologically twisted index. Our result relies crucially on a particular limit to the extremal black hole case and clarifies some aspects of quantum corrections in asymptotically AdS spacetimes.

One-Loop Test of Quantum Black Holes in anti–de Sitter Space

DOE PAGES

Liu, James T.; Pando Zayas, Leopoldo A.; Rathee, Vimal; ...

2018-06-01

Within 11-dimensional supergravity we compute the logarithmic correction to the entropy of magnetically charged asymptotically AdS4 black holes with arbitrary horizon topology. We find perfect agreement with the expected microscopic result arising from the dual field theory computation of the topologically twisted index. Our result relies crucially on a particular limit to the extremal black hole case and clarifies some aspects of quantum corrections in asymptotically AdS spacetimes.

One-Loop Test of Quantum Black Holes in anti-de Sitter Space

NASA Astrophysics Data System (ADS)

Liu, James T.; Pando Zayas, Leopoldo A.; Rathee, Vimal; Zhao, Wenli

2018-06-01

Within 11-dimensional supergravity we compute the logarithmic correction to the entropy of magnetically charged asymptotically AdS4 black holes with arbitrary horizon topology. We find perfect agreement with the expected microscopic result arising from the dual field theory computation of the topologically twisted index. Our result relies crucially on a particular limit to the extremal black hole case and clarifies some aspects of quantum corrections in asymptotically AdS spacetimes.

One-Loop Test of Quantum Black Holes in anti-de Sitter Space.

PubMed

Liu, James T; Pando Zayas, Leopoldo A; Rathee, Vimal; Zhao, Wenli

2018-06-01

Within 11-dimensional supergravity we compute the logarithmic correction to the entropy of magnetically charged asymptotically AdS_{4} black holes with arbitrary horizon topology. We find perfect agreement with the expected microscopic result arising from the dual field theory computation of the topologically twisted index. Our result relies crucially on a particular limit to the extremal black hole case and clarifies some aspects of quantum corrections in asymptotically AdS spacetimes.

Microtubules as mechanical force sensors.

PubMed

Karafyllidis, Ioannis G; Lagoudas, Dimitris C

2007-03-01

Microtubules are polymers of tubulin subunits (dimers) arranged on a hexagonal lattice. Each tubulin dimer comprises two monomers, the alpha-tubulin and beta-tubulin, and can be found in two states. In the first state a mobile negative charge is located into the alpha-tubulin monomer and in the second into the beta-tubulin monomer. Each tubulin dimer is modeled as an electrical dipole coupled to its neighbors by electrostatic forces. The location of the mobile charge in each dimer depends on the location of the charges in the dimer's neighborhood. Mechanical forces that act on the microtubule affect the distances between the dimers and alter the electrostatic potential. Changes in this potential affect the mobile negative charge location in each dimer and the charge distribution in the microtubule. The net effect is that mechanical forces affect the charge distribution in microtubules. We propose to exploit this effect and use microtubules as mechanical force sensors. We model each dimer as a two-state quantum system and, following the quantum computation paradigm, we use discrete quantum random walk on the hexagonal microtubule lattice to determine the charge distribution. Different forces applied on the microtubule are modeled as different coin biases leading to different probability distributions of the quantum walker location, which are directly connected to different charge distributions. Simulation results show that there is a strong indication that microtubules can be used as mechanical force sensors and that they can also detect the force directions and magnitudes.

Pulse sequences for suppressing leakage in single-qubit gate operations

NASA Astrophysics Data System (ADS)

Ghosh, Joydip; Coppersmith, S. N.; Friesen, Mark

2017-06-01

Many realizations of solid-state qubits involve couplings to leakage states lying outside the computational subspace, posing a threat to high-fidelity quantum gate operations. Mitigating leakage errors is especially challenging when the coupling strength is unknown, e.g., when it is caused by noise. Here we show that simple pulse sequences can be used to strongly suppress leakage errors for a qubit embedded in a three-level system. As an example, we apply our scheme to the recently proposed charge quadrupole (CQ) qubit for quantum dots. These results provide a solution to a key challenge for fault-tolerant quantum computing with solid-state elements.

Electronic Entanglement Concentration for the Concatenated Greenberger-Horne-Zeilinger State

NASA Astrophysics Data System (ADS)

Ding, Shang-Ping; Zhou, Lan; Gu, Shi-Pu; Wang, Xing-Fu; Sheng, Yu-Bo

2017-06-01

Concatenated Greenberger-Horne-Zeilinger (C-GHZ) state, which encodes many physical qubits in a logic qubit will have important applications in both quantum communication and computation. In this paper, we will describe an entanglement concentration protocol (ECP) for electronic C-GHZ state, by exploiting the electronic polarization beam splitters (PBSs) and charge detection. This protocol has several advantages. First, the parties do not need to know the exact coefficients of the initial less-entangled C-GHZ state, which makes this protocol feasible. Second, with the help of charge detection, the distilled maximally entangled C-GHZ state can be remained for future application. Third, this protocol can be repeated to obtain a higher success probability. We hope that this protocol can be useful in future quantum computation based on electrons.

Electron teleportation via Majorana bound states in a mesoscopic superconductor.

PubMed

Fu, Liang

2010-02-05

Zero-energy Majorana bound states in superconductors have been proposed to be potential building blocks of a topological quantum computer, because quantum information can be encoded nonlocally in the fermion occupation of a pair of spatially separated Majorana bound states. However, despite intensive efforts, nonlocal signatures of Majorana bound states have not been found in charge transport. In this work, we predict a striking nonlocal phase-coherent electron transfer process by virtue of tunneling in and out of a pair of Majorana bound states. This teleportation phenomenon only exists in a mesoscopic superconductor because of an all-important but previously overlooked charging energy. We propose an experimental setup to detect this phenomenon in a superconductor-quantum-spin-Hall-insulator-magnetic-insulator hybrid system.

INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Efficient One-Step Generation of Cluster State with Charge Qubits in Circuit QED

NASA Astrophysics Data System (ADS)

Wang, Yi-Min; Li, Cheng-Zu

2010-01-01

We propose theoretical schemes to generate highly entangled cluster state with superconducting qubits in a circuit QED architecture. Charge qubits are located inside a superconducting transmission line, which serves as a quantum data bus. We show that large clusters state can be efficiently generated in just one step with the long-range Ising-like unitary operators. The quantum operations which are generally realized by two coupling mechanisms: either voltage coupling or current coupling, depend only on global geometric features and are insensitive not only to the thermal state of the transmission line but also to certain random operation errors. Thus high-fidelity one-way quantum computation can be achieved.

Quasi-particle properties from tunneling in the v = 5/2 fractional quantum Hall state.

PubMed

Radu, Iuliana P; Miller, J B; Marcus, C M; Kastner, M A; Pfeiffer, L N; West, K W

2008-05-16

Quasi-particles with fractional charge and statistics, as well as modified Coulomb interactions, exist in a two-dimensional electron system in the fractional quantum Hall (FQH) regime. Theoretical models of the FQH state at filling fraction v = 5/2 make the further prediction that the wave function can encode the interchange of two quasi-particles, making this state relevant for topological quantum computing. We show that bias-dependent tunneling across a narrow constriction at v = 5/2 exhibits temperature scaling and, from fits to the theoretical scaling form, extract values for the effective charge and the interaction parameter of the quasi-particles. Ranges of values obtained are consistent with those predicted by certain models of the 5/2 state.

Supersymmetric symplectic quantum mechanics

NASA Astrophysics Data System (ADS)

de Menezes, Miralvo B.; Fernandes, M. C. B.; Martins, Maria das Graças R.; Santana, A. E.; Vianna, J. D. M.

2018-02-01

Symplectic Quantum Mechanics SQM considers a non-commutative algebra of functions on a phase space Γ and an associated Hilbert space HΓ to construct a unitary representation for the Galilei group. From this unitary representation the Schrödinger equation is rewritten in phase space variables and the Wigner function can be derived without the use of the Liouville-von Neumann equation. In this article we extend the methods of supersymmetric quantum mechanics SUSYQM to SQM. With the purpose of applications in quantum systems, the factorization method of the quantum mechanical formalism is then set within supersymmetric SQM. A hierarchy of simpler hamiltonians is generated leading to new computation tools for solving the eigenvalue problem in SQM. We illustrate the results by computing the states and spectra of the problem of a charged particle in a homogeneous magnetic field as well as the corresponding Wigner function.

Squeezed Dirac and topological magnons in a bosonic honeycomb optical lattice

NASA Astrophysics Data System (ADS)

Owerre, S. A.; Nsofini, J.

2017-11-01

Quantum information storage using charge-neutral quasiparticles is expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-1/2 XYZ Heisenberg model on the honeycomb lattice with discrete Z2 symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z2 anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators.

Squeezed Dirac and Topological Magnons in a Bosonic Honeycomb Optical Lattice.

PubMed

Owerre, Solomon; Nsofini, Joachim

2017-09-20

Quantum information storage using charge-neutral quasiparticles are expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-$1/2$ XYZ Heisenberg model on the honeycomb lattice with discrete Z$_2$ symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z$_2$ anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators. . © 2017 IOP Publishing Ltd.

Squeezed Dirac and topological magnons in a bosonic honeycomb optical lattice.

PubMed

Owerre, S A; Nsofini, J

2017-10-19

Quantum information storage using charge-neutral quasiparticles is expected to play a crucial role in the future of quantum computers. In this regard, magnons or collective spin-wave excitations in solid-state materials are promising candidates in the future of quantum computing. Here, we study the quantum squeezing of Dirac and topological magnons in a bosonic honeycomb optical lattice with spin-orbit interaction by utilizing the mapping to quantum spin-[Formula: see text] XYZ Heisenberg model on the honeycomb lattice with discrete Z 2 symmetry and a Dzyaloshinskii-Moriya interaction. We show that the squeezed magnons can be controlled by the Z 2 anisotropy and demonstrate how the noise in the system is periodically modified in the ferromagnetic and antiferromagnetic phases of the model. Our results also apply to solid-state honeycomb (anti)ferromagnetic insulators.

Electrostatically defined silicon quantum dots with counted antimony donor implants

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

Singh, M., E-mail: msingh@sandia.gov; Luhman, D. R.; Lilly, M. P.

2016-02-08

Deterministic control over the location and number of donors is crucial to donor spin quantum bits (qubits) in semiconductor based quantum computing. In this work, a focused ion beam is used to implant antimony donors in 100 nm × 150 nm windows straddling quantum dots. Ion detectors are integrated next to the quantum dots to sense the implants. The numbers of donors implanted can be counted to a precision of a single ion. In low-temperature transport measurements, regular Coulomb blockade is observed from the quantum dots. Charge offsets indicative of donor ionization are also observed in devices with counted donor implants.

Electrostatically defined silicon quantum dots with counted antimony donor implants

NASA Astrophysics Data System (ADS)

Singh, M.; Pacheco, J. L.; Perry, D.; Garratt, E.; Ten Eyck, G.; Bishop, N. C.; Wendt, J. R.; Manginell, R. P.; Dominguez, J.; Pluym, T.; Luhman, D. R.; Bielejec, E.; Lilly, M. P.; Carroll, M. S.

2016-02-01

Deterministic control over the location and number of donors is crucial to donor spin quantum bits (qubits) in semiconductor based quantum computing. In this work, a focused ion beam is used to implant antimony donors in 100 nm × 150 nm windows straddling quantum dots. Ion detectors are integrated next to the quantum dots to sense the implants. The numbers of donors implanted can be counted to a precision of a single ion. In low-temperature transport measurements, regular Coulomb blockade is observed from the quantum dots. Charge offsets indicative of donor ionization are also observed in devices with counted donor implants.

Conditional Dispersive Readout of a CMOS Single-Electron Memory Cell

NASA Astrophysics Data System (ADS)

Schaal, S.; Barraud, S.; Morton, J. J. L.; Gonzalez-Zalba, M. F.

2018-05-01

Quantum computers require interfaces with classical electronics for efficient qubit control, measurement, and fast data processing. Fabricating the qubit and the classical control layer using the same technology is appealing because it will facilitate the integration process, improving feedback speeds and offering potential solutions to wiring and layout challenges. Integrating classical and quantum devices monolithically, using complementary metal-oxide-semiconductor (CMOS) processes, enables the processor to profit from the most mature industrial technology for the fabrication of large-scale circuits. We demonstrate a CMOS single-electron memory cell composed of a single quantum dot and a transistor that locks charge on the quantum-dot gate. The single-electron memory cell is conditionally read out by gate-based dispersive sensing using a lumped-element L C resonator. The control field-effect transistor (FET) and quantum dot are fabricated on the same chip using fully depleted silicon-on-insulator technology. We obtain a charge sensitivity of δ q =95 ×10-6e Hz-1 /2 when the quantum-dot readout is enabled by the control FET, comparable to results without the control FET. Additionally, we observe a single-electron retention time on the order of a second when storing a single-electron charge on the quantum dot at millikelvin temperatures. These results demonstrate first steps towards time-based multiplexing of gate-based dispersive readout in CMOS quantum devices opening the path for the development of an all-silicon quantum-classical processor.

Semiempirical and ab initio Calculations of Charged Species Used in the Physical Organic Chemistry Course.

ERIC Educational Resources Information Center

Gilliom, Richard D.

1989-01-01

Concentrates on the semiempirical methods MINDO/3, MNDO, and AMI available in the program AMPAC from the Quantum Chemistry Program Exchange at Indiana University. Uses charged ions in the teaching of computational chemistry. Finds that semiempirical methods are accurate enough for the general use of the bench chemist. (MVL)

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality

NASA Astrophysics Data System (ADS)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high Tc superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

dc Resistivity of Quantum Critical, Charge Density Wave States from Gauge-Gravity Duality.

PubMed

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-27

In contrast to metals with weak disorder, the resistivity of weakly pinned charge density waves (CDWs) is not controlled by irrelevant processes relaxing momentum. Instead, the leading contribution is governed by incoherent, diffusive processes which do not drag momentum and can be evaluated in the clean limit. We compute analytically the dc resistivity for a family of holographic charge density wave quantum critical phases and discuss its temperature scaling. Depending on the critical exponents, the ground state can be conducting or insulating. We connect our results to dc electrical transport in underdoped cuprate high T_{c} superconductors. We conclude by speculating on the possible relevance of unstable, semilocally critical CDW states to the strange metallic region.

Transcending binary logic by gating three coupled quantum dots.

PubMed

Klein, Michael; Rogge, S; Remacle, F; Levine, R D

2007-09-01

Physical considerations supported by numerical solution of the quantum dynamics including electron repulsion show that three weakly coupled quantum dots can robustly execute a complete set of logic gates for computing using three valued inputs and outputs. Input is coded as gating (up, unchanged, or down) of the terminal dots. A nanosecond time scale switching of the gate voltage requires careful numerical propagation of the dynamics. Readout is the charge (0, 1, or 2 electrons) on the central dot.

Influence of polarization and self-polarization charges on impurity binding energy in spherical quantum dot with parabolic confinement

NASA Astrophysics Data System (ADS)

Sarkar, Supratik; Sarkar, Samrat; Bose, Chayanika

2018-07-01

We present a general formulation of the ground state binding energy of a shallow hydrogenic impurity in spherical quantum dot with parabolic confinement, considering the effects of polarization and self energy. The variational approach within the effective mass approximation is employed here. The binding energy of an on-center impurity is computed for a GaAs/AlxGa1-xAs quantum dot as a function of the dot size with the dot barrier as parameter. The influence of polarization and self energy are also treated separately. Results indicate that the binding energy increases due to the presence of polarization charge, while decreases due to the self energy of the carrier. An overall enhancement in impurity binding energy, especially for small dots is noted.

Physics of lateral triple quantum-dot molecules with controlled electron numbers.

PubMed

Hsieh, Chang-Yu; Shim, Yun-Pil; Korkusinski, Marek; Hawrylak, Pawel

2012-11-01

We review the recent progress in theory and experiments with lateral triple quantum dots with controlled electron numbers down to one electron in each dot. The theory covers electronic and spin properties as a function of topology, number of electrons, gate voltage and external magnetic field. The orbital Hund's rules and Nagaoka ferromagnetism, magnetic frustration and chirality, interplay of quantum interference and electron-electron interactions and geometrical phases are described and related to charging and transport spectroscopy. Fabrication techniques and recent experiments are covered, as well as potential applications of triple quantum-dot molecule in coherent control, spin manipulation and quantum computation.

Circuit quantum electrodynamics with a spin qubit.

PubMed

Petersson, K D; McFaul, L W; Schroer, M D; Jung, M; Taylor, J M; Houck, A A; Petta, J R

2012-10-18

Electron spins trapped in quantum dots have been proposed as basic building blocks of a future quantum processor. Although fast, 180-picosecond, two-quantum-bit (two-qubit) operations can be realized using nearest-neighbour exchange coupling, a scalable, spin-based quantum computing architecture will almost certainly require long-range qubit interactions. Circuit quantum electrodynamics (cQED) allows spatially separated superconducting qubits to interact via a superconducting microwave cavity that acts as a 'quantum bus', making possible two-qubit entanglement and the implementation of simple quantum algorithms. Here we combine the cQED architecture with spin qubits by coupling an indium arsenide nanowire double quantum dot to a superconducting cavity. The architecture allows us to achieve a charge-cavity coupling rate of about 30 megahertz, consistent with coupling rates obtained in gallium arsenide quantum dots. Furthermore, the strong spin-orbit interaction of indium arsenide allows us to drive spin rotations electrically with a local gate electrode, and the charge-cavity interaction provides a measurement of the resulting spin dynamics. Our results demonstrate how the cQED architecture can be used as a sensitive probe of single-spin physics and that a spin-cavity coupling rate of about one megahertz is feasible, presenting the possibility of long-range spin coupling via superconducting microwave cavities.

Quantum Computers

DTIC Science & Technology

2010-03-04

and their sensitivity to charge and flux fluctuations. The first type of superconducting qubit , the charge qubit , omits the inductance . There is no...nanostructured NbN superconducting nanowire detectors have achieved high efficiency and photon number resolution16,17. One approach to a high-efficiency single...resemble classical high- speed integrated circuits and can be readily fabricated using existing technologies. The basic physics behind superconducting qubits

Non-local correlations via Wigner-Yanase skew information in two SC-qubit having mutual interaction under phase decoherence

NASA Astrophysics Data System (ADS)

Mohamed, Abdel-Baset A.

2017-10-01

An analytical solution of the master equation that describes a superconducting cavity containing two coupled superconducting charge qubits is obtained. Quantum-mechanical correlations based on Wigner-Yanase skew information, as local quantum uncertainty and uncertainty-induced quantum non-locality, are compared to the concurrence under the effects of the phase decoherence. Local quantum uncertainty exhibits sudden changes during its time evolution and revival process. Sudden death and sudden birth occur only for entanglement, depending on the initial state of the two coupled charge qubits, while the correlations of skew information does not vanish. The quantum correlations of skew information are found to be sensitive to the dephasing rate, the photons number in the cavity, the interaction strength between the two qubits, and the qubit distribution angle of the initial state. With a proper initial state, the stationary correlation of the skew information has a non-zero stationary value for a long time interval under the phase decoherence, that it may be useful in quantum information and computation processes.

Dressing the post-Newtonian two-body problem and classical effective field theory

NASA Astrophysics Data System (ADS)

Kol, Barak; Smolkin, Michael

2009-12-01

We apply a dressed perturbation theory to better organize and economize the computation of high orders of the 2-body effective action of an inspiralling post-Newtonian (PN) gravitating binary. We use the effective field theory approach with the nonrelativistic field decomposition (NRG fields). For that purpose we develop quite generally the dressing theory of a nonlinear classical field theory coupled to pointlike sources. We introduce dressed charges and propagators, but unlike the quantum theory there are no dressed bulk vertices. The dressed quantities are found to obey recursive integral equations which succinctly encode parts of the diagrammatic expansion, and are the classical version of the Schwinger-Dyson equations. Actually, the classical equations are somewhat stronger since they involve only finitely many quantities, unlike the quantum theory. Classical diagrams are shown to factorize exactly when they contain nonlinear worldline vertices, and we classify all the possible topologies of irreducible diagrams for low loop numbers. We apply the dressing program to our post-Newtonian case of interest. The dressed charges consist of the dressed energy-momentum tensor after a nonrelativistic decomposition, and we compute all dressed charges (in the harmonic gauge) appearing up to 2PN in the 2-body effective action (and more). We determine the irreducible skeleton diagrams up to 3PN and we employ the dressed charges to compute several terms beyond 2PN.

Electrically protected resonant exchange qubits in triple quantum dots.

PubMed

Taylor, J M; Srinivasa, V; Medford, J

2013-08-02

We present a modulated microwave approach for quantum computing with qubits comprising three spins in a triple quantum dot. This approach includes single- and two-qubit gates that are protected against low-frequency electrical noise, due to an operating point with a narrowband response to high frequency electric fields. Furthermore, existing double quantum dot advances, including robust preparation and measurement via spin-to-charge conversion, are immediately applicable to the new qubit. Finally, the electric dipole terms implicit in the high frequency coupling enable strong coupling with superconducting microwave resonators, leading to more robust two-qubit gates.

Persistence time of charge carriers in defect states of molecular semiconductors.

PubMed

McMahon, David P; Troisi, Alessandro

2011-06-07

Charge carriers in organic crystals are often trapped in point defects. The persistence time of the charge in these defect states is evaluated by computing the escape rate from this state using non-adiabatic rate theory. Two cases are considered (i) the hopping between separate identical defect states and (ii) the hopping between a defect state and the bulk (delocalized) states. We show that only the second process is likely to happen with realistic defect concentrations and highlight that the inclusion of an effective quantum mode of vibration is essential for accurate computation of the rate. The computed persistence time as a function of the trap energy indicates that trap states shallower than ∼0.3 eV cannot be effectively investigated with some slow spectroscopic techniques such as THz spectroscopy or EPR commonly used to study the nature of excess charge in semiconductors.

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.

Functional determinants, index theorems, and exact quantum black hole entropy

NASA Astrophysics Data System (ADS)

Murthy, Sameer; Reys, Valentin

2015-12-01

The exact quantum entropy of BPS black holes can be evaluated using localization in supergravity. An important ingredient in this program, that has been lacking so far, is the one-loop effect arising from the quadratic fluctuations of the exact deformation (the QV operator). We compute the fluctuation determinant for vector multiplets and hyper multiplets around Q-invariant off-shell configurations in four-dimensional N=2 supergravity with AdS 2 × S 2 boundary conditions, using the Atiyah-Bott fixed-point index theorem and a subsequent zeta function regularization. Our results extend the large-charge on-shell entropy computations in the literature to a regime of finite charges. Based on our results, we present an exact formula for the quantum entropy of BPS black holes in N=2 supergravity. We explain cancellations concerning 1/8 -BPS black holes in N=8 supergravity that were observed in arXiv:1111.1161. We also make comments about the interpretation of a logarithmic term in the topological string partition function in the low energy supergravity theory.

Impact of quantum confinement on transport and the electrostatic driven performance of silicon nanowire transistors at the scaling limit

NASA Astrophysics Data System (ADS)

Al-Ameri, Talib; Georgiev, Vihar P.; Sadi, Toufik; Wang, Yijiao; Adamu-Lema, Fikru; Wang, Xingsheng; Amoroso, Salvatore M.; Towie, Ewan; Brown, Andrew; Asenov, Asen

2017-03-01

In this work we investigate the impact of quantum mechanical effects on the device performance of n-type silicon nanowire transistors (NWT) for possible future CMOS applications at the scaling limit. For the purpose of this paper, we created Si NWTs with two channel crystallographic orientations <1 1 0> and <1 0 0> and six different cross-section profiles. In the first part, we study the impact of quantum corrections on the gate capacitance and mobile charge in the channel. The mobile charge to gate capacitance ratio, which is an indicator of the intrinsic performance of the NWTs, is also investigated. The influence of the rotating of the NWTs cross-sectional geometry by 90° on charge distribution in the channel is also studied. We compare the correlation between the charge profile in the channel and cross-sectional dimension for circular transistor with four different cross-sections diameters: 5 nm, 6 nm, 7 nm and 8 nm. In the second part of this paper, we expand the computational study by including different gate lengths for some of the Si NWTs. As a result, we establish a correlation between the mobile charge distribution in the channel and the gate capacitance, drain-induced barrier lowering (DIBL) and the subthreshold slope (SS). All calculations are based on a quantum mechanical description of the mobile charge distribution in the channel. This description is based on the solution of the Schrödinger equation in NWT cross sections along the current path, which is mandatory for nanowires with such ultra-scale dimensions.

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

PubMed

Parandekar, Priya V; Hratchian, Hrant P; Raghavachari, Krishnan

2008-10-14

Hybrid QM:QM (quantum mechanics:quantum mechanics) and QM:MM (quantum mechanics:molecular mechanics) methods are widely used to calculate the electronic structure of large systems where a full quantum mechanical treatment at a desired high level of theory is computationally prohibitive. The ONIOM (our own N-layer integrated molecular orbital molecular mechanics) approximation is one of the more popular hybrid methods, where the total molecular system is divided into multiple layers, each treated at a different level of theory. In a previous publication, we developed a novel QM:QM electronic embedding scheme within the ONIOM framework, where the model system is embedded in the external Mulliken point charges of the surrounding low-level region to account for the polarization of the model system wave function. Therein, we derived and implemented a rigorous expression for the embedding energy as well as analytic gradients that depend on the derivatives of the external Mulliken point charges. In this work, we demonstrate the applicability of our QM:QM method with point charge embedding and assess its accuracy. We study two challenging systems--zinc metalloenzymes and silicon oxide cages--and demonstrate that electronic embedding shows significant improvement over mechanical embedding. We also develop a modified technique for the energy and analytic gradients using a generalized asymmetric Mulliken embedding method involving an unequal splitting of the Mulliken overlap populations to offer improvement in situations where the Mulliken charges may be deficient.

Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

DOE PAGES

Xin, Xukai; Li, Bo; Jung, Jaehan; ...

2014-07-24

Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO 2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO 2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes onmore » localized orbital basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO 2 occurring via the strong bonding between the conduction bands of QDs and TiO 2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO 2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO 2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO 2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.« less

A quantum-dot spin qubit with coherence limited by charge noise and fidelity higher than 99.9%

NASA Astrophysics Data System (ADS)

Yoneda, Jun; Takeda, Kenta; Otsuka, Tomohiro; Nakajima, Takashi; Delbecq, Matthieu R.; Allison, Giles; Honda, Takumu; Kodera, Tetsuo; Oda, Shunri; Hoshi, Yusuke; Usami, Noritaka; Itoh, Kohei M.; Tarucha, Seigo

2018-02-01

The isolation of qubits from noise sources, such as surrounding nuclear spins and spin-electric susceptibility1-4, has enabled extensions of quantum coherence times in recent pivotal advances towards the concrete implementation of spin-based quantum computation. In fact, the possibility of achieving enhanced quantum coherence has been substantially doubted for nanostructures due to the characteristic high degree of background charge fluctuations5-7. Still, a sizeable spin-electric coupling will be needed in realistic multiple-qubit systems to address single-spin and spin-spin manipulations8-10. Here, we realize a single-electron spin qubit with an isotopically enriched phase coherence time (20 μs)11,12 and fast electrical control speed (up to 30 MHz) mediated by extrinsic spin-electric coupling. Using rapid spin rotations, we reveal that the free-evolution dephasing is caused by charge noise—rather than conventional magnetic noise—as highlighted by a 1/f spectrum extended over seven decades of frequency. The qubit exhibits superior performance with single-qubit gate fidelities exceeding 99.9% on average, offering a promising route to large-scale spin-qubit systems with fault-tolerant controllability.

Dynamics of Photoexcited State of Semiconductor Quantum Dots

NASA Astrophysics Data System (ADS)

Trivedi, Dhara J.

In this thesis, non-adiabatic molecular dynamics (NAMD) of excited states in semiconductor quantum dots are investigated. Nanoscale systems provide important opportunities for theory and computation for research because the experimental tools often provide an incomplete picture of the structure and/or function of nanomaterials, and theory can often fill in missing features crucial in understanding what is being measured. The simulation of NAMD is an indispensable tool for understanding complex ultrafast photoinduced processes such as charge and energy transfer, thermal relaxation, and charge recombination. Based on the state-of-the-art ab initio approaches in both the energy and time domains, the thesis presents a comprehensive discussion of the dynamical processes in quantum dots, ranging from the initial photon absorption to the final emission. We investigate the energy relaxation and transfer rates in pure and surface passivated quantum dots of different sizes. The study establishes the fundamental mechanisms of the electron and hole relaxation processes with and without hole traps. We develop and implement more accurate and efficient methods for NAMD. These methods are advantageous over the traditional ones when one encounters classically forbidden transitions. We also explore the effect of decoherence and non-adiabatic couplings on the dynamics. The results indicate significant influence on the accuracy and related computational cost of the simulated dynamics.

Simulation of the charge migration in DNA under irradiation with heavy ions.

PubMed

Belov, Oleg V; Boyda, Denis L; Plante, Ianik; Shirmovsky, Sergey Eh

2015-01-01

A computer model to simulate the processes of charge injection and migration through DNA after irradiation by a heavy charged particle was developed. The most probable sites of charge injection were obtained by merging spatial models of short DNA sequence and a single 1 GeV/u iron particle track simulated by the code RITRACKS (Relativistic Ion Tracks). Charge migration was simulated by using a quantum-classical nonlinear model of the DNA-charge system. It was found that charge migration depends on the environmental conditions. The oxidative damage in DNA occurring during hole migration was simulated concurrently, which allowed the determination of probable locations of radiation-induced DNA lesions.

Fractional charge and inter-Landau-level states at points of singular curvature.

PubMed

Biswas, Rudro R; Son, Dam Thanh

2016-08-02

The quest for universal properties of topological phases is fundamentally important because these signatures are robust to variations in system-specific details. Aspects of the response of quantum Hall states to smooth spatial curvature are well-studied, but challenging to observe experimentally. Here we go beyond this prevailing paradigm and obtain general results for the response of quantum Hall states to points of singular curvature in real space; such points may be readily experimentally actualized. We find, using continuum analytical methods, that the point of curvature binds an excess fractional charge and sequences of quantum states split away, energetically, from the degenerate bulk Landau levels. Importantly, these inter-Landau-level states are bound to the topological singularity and have energies that are universal functions of bulk parameters and the curvature. Our exact diagonalization of lattice tight-binding models on closed manifolds demonstrates that these results continue to hold even when lattice effects are significant. An important technological implication of these results is that these inter-Landau-level states, being both energetically and spatially isolated quantum states, are promising candidates for constructing qubits for quantum computation.

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

Miyao, Tadahiro; Spohn, Herbert

The retarded van der Waals potential, as first obtained by Casimir and Polder, is usually computed on the basis of nonrelativistic quantum electrodynamics . The Hamiltonian describes two infinitely heavy nuclei, charge e, separated by a distance R and two spinless electrons, charge -e, nonrelativistically coupled to the quantized radiation field. Casimir and Polder used the dipole approximation and small coupling to the Maxwell field. We employ here the full Hamiltonian and determine the asymptotic strength of the leading -R{sup -7} potential, which is valid for all e. Our computation is based on a path integral representation and expands inmore » 1/R, rather than in e.« less

Temperature dependence of long coherence times of oxide charge qubits.

PubMed

Dey, A; Yarlagadda, S

2018-02-22

The ability to maintain coherence and control in a qubit is a major requirement for quantum computation. We show theoretically that long coherence times can be achieved at easily accessible temperatures (such as boiling point of liquid helium) in small (i.e., ~10 nanometers) charge qubits of oxide double quantum dots when only optical phonons are the source of decoherence. In the regime of strong electron-phonon coupling and in the non-adiabatic region, we employ a duality transformation to make the problem tractable and analyze the dynamics through a non-Markovian quantum master equation. We find that the system decoheres after a long time, despite the fact that no energy is exchanged with the bath. Detuning the dots to a fraction of the optical phonon energy, increasing the electron-phonon coupling, reducing the adiabaticity, or decreasing the temperature enhances the coherence time.

Collisions of O+ with He at low energies

NASA Astrophysics Data System (ADS)

Joseph, Dwayne C.; Saha, B. C.; Zhao, L. B.

2009-05-01

We have investigated the following charge transfer processO^+( ^4S^0, ^2D^0, ^2P^0)+He->O( ^3P)+He^+-δE using the full quantum [1] and semi-classical molecular [2]orbital close-coupling (MOCC) approximations. The quantum MOCC equations are solved numerically in the adiabatic representation [3]. Using MRD-CI package [4] the ab initio configuration interaction calculation is carried out for potential energies. Details of our findings will be reported in the conference. [1] B. H. Bransden and M. R. C. McDowell, ``Charge Exchange and the Theory of Ion-Atom Collisions'', Clarendon Press, Oxford, 1992. [2] M. Kimura and N. F. Lane, At. Mol. Opt. Phys 26, 79 (1990). [3] J. P. Braga and J. C. Belchoir, J. Comput. Chem 17, 1559 (1996). [4] R. J. Buenker, ``Current Aspects of Quantum Chemistry 1981, Vol 21, edited by R. Carbo (Elsevier, Amsterdam), p 17.

Single-shot readout of accumulation mode Si/SiGe spin qubits using RF reflectometry

NASA Astrophysics Data System (ADS)

Volk, Christian; Martins, Frederico; Malinowski, Filip; Marcus, Charles M.; Kuemmeth, Ferdinand

Spin qubits based on gate-defined quantum dots are promising systems for realizing quantum computation. Due to their low concentration of nuclear-spin-carrying isotopes, Si/SiGe heterostructures are of particular interest. While high fidelities have been reported for single-qubit and two-qubit gate operations, qubit initialization and measurement times are relatively slow. In order to develop fast read-out techniques compatible with the operation of spin qubits, we characterize double and triple quantum dots confined in undoped Si/Si0.7Ge0.3 heterostructures using accumulation and depletion gates and a nearby RF charge sensor dot. We implement a RF reflectometry technique that allows single-shot charge read-out at integration times on the order of a few μs. We show our recent advancement towards implementing spin qubits in these structures, including spin-selective single-shot read-out.

Semiconducting double-dot exchange-only qubit dynamics in the presence of magnetic and charge noises

NASA Astrophysics Data System (ADS)

Ferraro, E.; Fanciulli, M.; De Michielis, M.

2018-06-01

The effects of magnetic and charge noises on the dynamical evolution of the double-dot exchange-only qubit (DEOQ) is theoretically investigated. The DEOQ consisting of three electrons arranged in an electrostatically defined double quantum dot deserves special interest in quantum computation applications. Its advantages are in terms of fabrication, control and manipulation in view of implementation of fast single and two-qubit operations through only electrical tuning. The presence of the environmental noise due to nuclear spins and charge traps, in addition to fluctuations in the applied magnetic field and charge fluctuations on the electrostatic gates adopted to confine the electrons, is taken into account including random magnetic field and random coupling terms in the Hamiltonian. The behavior of the return probability as a function of time for initial conditions of interest is presented. Moreover, through an envelope-fitting procedure on the return probabilities, coherence times are extracted when model parameters take values achievable experimentally in semiconducting devices.

Massive Photons: An Infrared Regularization Scheme for Lattice QCD+QED.

PubMed

Endres, Michael G; Shindler, Andrea; Tiburzi, Brian C; Walker-Loud, André

2016-08-12

Standard methods for including electromagnetic interactions in lattice quantum chromodynamics calculations result in power-law finite-volume corrections to physical quantities. Removing these by extrapolation requires costly computations at multiple volumes. We introduce a photon mass to alternatively regulate the infrared, and rely on effective field theory to remove its unphysical effects. Electromagnetic modifications to the hadron spectrum are reliably estimated with a precision and cost comparable to conventional approaches that utilize multiple larger volumes. A significant overall cost advantage emerges when accounting for ensemble generation. The proposed method may benefit lattice calculations involving multiple charged hadrons, as well as quantum many-body computations with long-range Coulomb interactions.

Central charge from adiabatic transport of cusp singularities in the quantum Hall effect

NASA Astrophysics Data System (ADS)

Can, Tankut

2017-04-01

We study quantum Hall (QH) states on a punctured Riemann sphere. We compute the Berry curvature under adiabatic motion in the moduli space in the large N limit. The Berry curvature is shown to be finite in the large N limit and controlled by the conformal dimension of the cusp singularity, a local property of the mean density. Utilizing exact sum rules obtained from a Ward identity, we show that for the Laughlin wave function, the dimension of a cusp singularity is given by the central charge, a robust geometric response coefficient in the QHE. Thus, adiabatic transport of curvature singularities can be used to determine the central charge of QH states. We also consider the effects of threaded fluxes and spin-deformed wave functions. Finally, we give a closed expression for all moments of the mean density in the integer QH state on a punctured disk.

Gate-defined Quantum Confinement in Suspended Bilayer Graphene

NASA Astrophysics Data System (ADS)

Allen, Monica

2013-03-01

Quantum confined devices in carbon-based materials offer unique possibilities for applications ranging from quantum computation to sensing. In particular, nanostructured carbon is a promising candidate for spin-based quantum computation due to the ability to suppress hyperfine coupling to nuclear spins, a dominant source of spin decoherence. Yet graphene lacks an intrinsic bandgap, which poses a serious challenge for the creation of such devices. We present a novel approach to quantum confinement utilizing tunnel barriers defined by local electric fields that break sublattice symmetry in suspended bilayer graphene. This technique electrostatically confines charges via band structure control, thereby eliminating the edge and substrate disorder that hinders on-chip etched nanostructures to date. We report clean single electron tunneling through gate-defined quantum dots in two regimes: at zero magnetic field using the energy gap induced by a perpendicular electric field and at finite magnetic fields using Landau level confinement. The observed Coulomb blockade periodicity agrees with electrostatic simulations based on local top-gate geometry, a direct demonstration of local control over the band structure of graphene. This technology integrates quantum confinement with pristine device quality and access to vibrational modes, enabling wide applications from electromechanical sensors to quantum bits. More broadly, the ability to externally tailor the graphene bandgap over nanometer scales opens a new unexplored avenue for creating quantum devices.

Molecular controlled of quantum nano systems

NASA Astrophysics Data System (ADS)

Paltiel, Yossi

2014-03-01

A century ago quantum mechanics created a conceptual revolution whose fruits are now seen in almost any aspect of our day-to-day life. Lasers, transistors and other solid state and optical devices represent the core technology of current computers, memory devices and communication systems. However, all these examples do not exploit fully the quantum revolution as they do not take advantage of the coherent wave-like properties of the quantum wave function. Controlled coherent system and devices at ambient temperatures are challenging to realize. We are developing a novel nano tool box with control coupling between the quantum states and the environment. This tool box that combines nano particles with organic molecules enables the integration of quantum properties with classical existing devices at ambient temperatures. The nano particles generate the quantum states while the organic molecules control the coupling and therefore the energy, charge, spin, or quasi particle transfer between the layers. Coherent effects at ambient temperatures can be measured in the strong coupling regime. In the talk I will present our nano tool box and show studies of charge transfer, spin transfer and energy transfer in the hybrid layers as well as collective transfer phenomena. These enable the realization of room temperature operating quantum electro optical devices. For example I will present in details, our recent development of a new type of chiral molecules based magnetless universal memory exploiting selective spin transfer.

A general intermolecular force field based on tight-binding quantum chemical calculations

NASA Astrophysics Data System (ADS)

Grimme, Stefan; Bannwarth, Christoph; Caldeweyher, Eike; Pisarek, Jana; Hansen, Andreas

2017-10-01

A black-box type procedure is presented for the generation of a molecule-specific, intermolecular potential energy function. The method uses quantum chemical (QC) information from our recently published extended tight-binding semi-empirical scheme (GFN-xTB) and can treat non-covalently bound complexes and aggregates with almost arbitrary chemical structure. The necessary QC information consists of the equilibrium structure, Mulliken atomic charges, charge centers of localized molecular orbitals, and also of frontier orbitals and orbital energies. The molecular pair potential includes model density dependent Pauli repulsion, penetration, as well as point charge electrostatics, the newly developed D4 dispersion energy model, Drude oscillators for polarization, and a charge-transfer term. Only one element-specific and about 20 global empirical parameters are needed to cover systems with nuclear charges up to radon (Z = 86). The method is tested for standard small molecule interaction energy benchmark sets where it provides accurate intermolecular energies and equilibrium distances. Examples for structures with a few hundred atoms including charged systems demonstrate the versatility of the approach. The method is implemented in a stand-alone computer code which enables rigid-body, global minimum energy searches for molecular aggregation or alignment.

The future of computing

NASA Astrophysics Data System (ADS)

Simmons, Michelle

2016-05-01

Down-scaling has been the leading paradigm of the semiconductor industry since the invention of the first transistor in 1947. However miniaturization will soon reach the ultimate limit, set by the discreteness of matter, leading to intensified research in alternative approaches for creating logic devices. This talk will discuss the development of a radical new technology for creating atomic-scale devices which is opening a new frontier of research in electronics globally. We will introduce single atom transistors where we can measure both the charge and spin of individual dopants with unique capabilities in controlling the quantum world. To this end, we will discuss how we are now demonstrating atom by atom, the best way to build a quantum computer - a new type of computer that exploits the laws of physics at very small dimensions in order to provide an exponential speed up in computational processing power.

Universal Topological Quantum Computation from a Superconductor-Abelian Quantum Hall Heterostructure

NASA Astrophysics Data System (ADS)

Mong, Roger S. K.; Clarke, David J.; Alicea, Jason; Lindner, Netanel H.; Fendley, Paul; Nayak, Chetan; Oreg, Yuval; Stern, Ady; Berg, Erez; Shtengel, Kirill; Fisher, Matthew P. A.

2014-01-01

Non-Abelian anyons promise to reveal spectacular features of quantum mechanics that could ultimately provide the foundation for a decoherence-free quantum computer. A key breakthrough in the pursuit of these exotic particles originated from Read and Green's observation that the Moore-Read quantum Hall state and a (relatively simple) two-dimensional p+ip superconductor both support so-called Ising non-Abelian anyons. Here, we establish a similar correspondence between the Z3 Read-Rezayi quantum Hall state and a novel two-dimensional superconductor in which charge-2e Cooper pairs are built from fractionalized quasiparticles. In particular, both phases harbor Fibonacci anyons that—unlike Ising anyons—allow for universal topological quantum computation solely through braiding. Using a variant of Teo and Kane's construction of non-Abelian phases from weakly coupled chains, we provide a blueprint for such a superconductor using Abelian quantum Hall states interlaced with an array of superconducting islands. Fibonacci anyons appear as neutral deconfined particles that lead to a twofold ground-state degeneracy on a torus. In contrast to a p+ip superconductor, vortices do not yield additional particle types, yet depending on nonuniversal energetics can serve as a trap for Fibonacci anyons. These results imply that one can, in principle, combine well-understood and widely available phases of matter to realize non-Abelian anyons with universal braid statistics. Numerous future directions are discussed, including speculations on alternative realizations with fewer experimental requirements.

Josephson junction in the quantum mesoscopic electric circuits with charge discreteness

NASA Astrophysics Data System (ADS)

Pahlavani, H.

2018-04-01

A quantum mesoscopic electrical LC-circuit with charge discreteness including a Josephson junction is considered and a nonlinear Hamiltonian that describing the dynamic of such circuit is introduced. The quantum dynamical behavior (persistent current probability) is studied in the charge and phase regimes by numerical solution approaches. The time evolution of charge and current, number-difference and the bosonic phase and also the energy spectrum of a quantum mesoscopic electric LC-circuit with charge discreteness that coupled with a Josephson junction device are investigated. We show the role of the coupling energy and the electrostatic Coulomb energy of the Josephson junction in description of the quantum behavior and the spectral properties of a quantum mesoscopic electrical LC-circuits with charge discreteness.

Scattering from a quantum anapole at low energies

NASA Astrophysics Data System (ADS)

Whitcomb, Kyle M.; Latimer, David C.

2017-12-01

In quantum field theory, the photon-fermion vertex can be described in terms of four form-factors that encode the static electromagnetic properties of the particle, namely, its charge, magnetic dipole moment, electric dipole moment, and anapole moment. For Majorana fermions, only the anapole moment can be nonzero, a consequence of the fact that these particles are their own antiparticles. Using the framework of quantum field theory, we perform a scattering calculation that probes the anapole moment with a spinless charged particle. In the limit of low momentum transfer, we confirm that the anapole can be classically likened to a point-like toroidal solenoid whose magnetic field is confined to the origin. Such a toroidal current distribution can be used to demonstrate the Aharonov-Bohm effect. We find that, in the non-relativistic limit, our scattering cross section agrees with a quantum mechanical computation of the cross section for a spinless current scattered by an infinitesimally thin toroidal solenoid. Our presentation is geared toward advanced undergraduate or beginning graduate students. This work serves as an introduction to the anapole moment and also provides an example of how one can develop an understanding of a particle's electromagnetic properties in quantum field theory.

Hole Transfer from Low Band Gap Quantum Dots to Conjugated Polymers in Organic/Inorganic Hybrid Photovoltaics.

PubMed

Colbert, Adam E; Janke, Eric M; Hsieh, Stephen T; Subramaniyan, Selvam; Schlenker, Cody W; Jenekhe, Samson A; Ginger, David S

2013-01-17

We use photoinduced absorption (PIA) spectroscopy to investigate pathways for photocurrent generation in hybrid organic/inorganic quantum dot bulk heterojunction solar cells. We study blends of the conjugated polymer poly(2,3-bis(2-(hexyldecyl)quinoxaline-5,8-diyl-alt-N-(2-hexyldecyl)dithieno[3,2-b:2',3'-d]pyrrole) (PDTPQx-HD) with PbS quantum dots and find that positively charged polarons are formed on the conjugated polymer following selective photoexcitation of the PbS quantum dots. This result provides a direct spectroscopic fingerprint demonstrating that photoinduced hole transfer occurs from the photoexcited quantum dots to the host polymer. We compute the relative yields of long-lived holes following photoexcitation of both the polymer and quantum dot phases and estimate that more long-lived polarons are produced per photon absorbed by the polymer phase than by the quantum dot phase.

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.

Measurement of filling factor 5/2 quasiparticle interference with observation of charge e/4 and e/2 period oscillations.

PubMed

Willett, R L; Pfeiffer, L N; West, K W

2009-06-02

A standing problem in low-dimensional electron systems is the nature of the 5/2 fractional quantum Hall (FQH) state: Its elementary excitations are a focus for both elucidating the state's properties and as candidates in methods to perform topological quantum computation. Interferometric devices may be used to manipulate and measure quantum Hall edge excitations. Here we use a small-area edge state interferometer designed to observe quasiparticle interference effects. Oscillations consistent in detail with the Aharonov-Bohm effect are observed for integer quantum Hall and FQH states (filling factors nu = 2, 5/3, and 7/3) with periods corresponding to their respective charges and magnetic field positions. With these factors as charge calibrations, periodic transmission through the device consistent with quasiparticle charge e/4 is observed at nu = 5/2 and at lowest temperatures. The principal finding of this work is that, in addition to these e/4 oscillations, periodic structures corresponding to e/2 are also observed at 5/2 nu and at lowest temperatures. Properties of the e/4 and e/2 oscillations are examined with the device sensitivity sufficient to observe temperature evolution of the 5/2 quasiparticle interference. In the model of quasiparticle interference, this presence of an effective e/2 period may empirically reflect an e/2 quasiparticle charge or may reflect multiple passes of the e/4 quasiparticle around the interferometer. These results are discussed within a picture of e/4 quasiparticle excitations potentially possessing non-Abelian statistics. These studies demonstrate the capacity to perform interferometry on 5/2 excitations and reveal properties important for understanding this state and its excitations.

Measurement of filling factor 5/2 quasiparticle interference with observation of charge e/4 and e/2 period oscillations

PubMed Central

Willett, R. L.; Pfeiffer, L. N.; West, K. W.

2009-01-01

A standing problem in low-dimensional electron systems is the nature of the 5/2 fractional quantum Hall (FQH) state: Its elementary excitations are a focus for both elucidating the state's properties and as candidates in methods to perform topological quantum computation. Interferometric devices may be used to manipulate and measure quantum Hall edge excitations. Here we use a small-area edge state interferometer designed to observe quasiparticle interference effects. Oscillations consistent in detail with the Aharonov–Bohm effect are observed for integer quantum Hall and FQH states (filling factors ν = 2, 5/3, and 7/3) with periods corresponding to their respective charges and magnetic field positions. With these factors as charge calibrations, periodic transmission through the device consistent with quasiparticle charge e/4 is observed at ν = 5/2 and at lowest temperatures. The principal finding of this work is that, in addition to these e/4 oscillations, periodic structures corresponding to e/2 are also observed at 5/2 ν and at lowest temperatures. Properties of the e/4 and e/2 oscillations are examined with the device sensitivity sufficient to observe temperature evolution of the 5/2 quasiparticle interference. In the model of quasiparticle interference, this presence of an effective e/2 period may empirically reflect an e/2 quasiparticle charge or may reflect multiple passes of the e/4 quasiparticle around the interferometer. These results are discussed within a picture of e/4 quasiparticle excitations potentially possessing non-Abelian statistics. These studies demonstrate the capacity to perform interferometry on 5/2 excitations and reveal properties important for understanding this state and its excitations. PMID:19433804

Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots

DOE PAGES

Vogel, Dayton J.; Kryjevski, Andrei; Inerbaev, Talgat; ...

2017-03-21

Methylammonium lead iodide perovskite (MAPbI 3) is a promising material for photovoltaic devices. A modification of MAPbI 3 into confined nanostructures is expected to further increase efficiency of solar energy conversion. Photoexcited dynamic processes in a MAPbI3 quantum dot (QD) have been modeled by many-body perturbation theory and nonadiabatic dynamics. A photoexcitation is followed by either exciton cooling (EC), its radiative (RR) or nonradiative recombination (NRR), or multiexciton generation (MEG) processes. Computed times of these processes fall in the order of MEG < EC < RR < NRR, where MEG is on the order of a few femtoseconds, EC ismore » in the picosecond range, while RR and NRR are on the order of nanoseconds. Computed time scales indicate which electronic transition pathways can contribute to increase in charge collection efficiency. Simulated mechanisms of relaxation and their rates show that quantum confinement promotes MEG in MAPbI 3 QDs.« less

Interface induced spin-orbit interaction in silicon quantum dots and prospects of scalability

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Wai, Kok; Veldhorst, Menno; Hwang, Jason; Yang, Henry; Klimeck, Gerhard; Dzurak, Andrew; Rahman, Rajib

A scalable quantum computing architecture requires reproducibility over key qubit properties, like resonance frequency, coherence time etc. Randomness in these properties would necessitate individual knowledge of each qubit in a quantum computer. Spin qubits hosted in Silicon (Si) quantum dots (QD) is promising as a potential building block for a large-scale quantum computer, because of their longer coherence times. The Stark shift of the electron g-factor in these QDs has been used to selectively address multiple qubits. From atomistic tight-binding studies we investigated the effect of interface non-ideality on the Stark shift of the g-factor in a Si QD. We find that based on the location of a monoatomic step at the interface with respect to the dot center both the sign and magnitude of the Stark shift change. Thus the presence of interface steps in these devices will cause variability in electron g-factor and its Stark shift based on the location of the qubit. This behavior will also cause varying sensitivity to charge noise from one qubit to another, which will randomize the dephasing times T2*. This predicted device-to-device variability is experimentally observed recently in three qubits fabricated at a Si/Si02 interface, which validates the issues discussed.

Graphene-based room-temperature implementation of a modified Deutsch-Jozsa quantum algorithm.

PubMed

Dragoman, Daniela; Dragoman, Mircea

2015-12-04

We present an implementation of a one-qubit and two-qubit modified Deutsch-Jozsa quantum algorithm based on graphene ballistic devices working at room temperature. The modified Deutsch-Jozsa algorithm decides whether a function, equivalent to the effect of an energy potential distribution on the wave function of ballistic charge carriers, is constant or not, without measuring the output wave function. The function need not be Boolean. Simulations confirm that the algorithm works properly, opening the way toward quantum computing at room temperature based on the same clean-room technologies as those used for fabrication of very-large-scale integrated circuits.

Leakage of The Quantum Dot Hybrid Qubit in The Strong Driving Regime

NASA Astrophysics Data System (ADS)

Yang, Yuan-Chi; Friesen, Mark; Coppersmith, S. N.

Recent experimental demonstrations of high-fidelity single-qubit gates suggest that the quantum dot hybrid qubit is a promising candidate for large-scale quantum computing. The qubit is comprised of three electrons in a double quantum dot, and can be protected from charge noise by operating in an extended sweet-spot regime. Gate operations are based on exchange interactions mediated by an excited state. However, strong resonant driving causes unwanted leakage into the excited state. Here, we theoretically analyze leakage caused by strong driving, and explore methods for increasing gate fidelities. This work was supported in part by ARO (W911NF-12-0607), NSF (PHY-1104660), ONR (N00014-15-1-0029), and the University of Wisconsin-Madison.

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.

Microgravity and Charge Transfer in the Neuronal Membrane: Implications for Computational Neurobiology

NASA Technical Reports Server (NTRS)

Wallace, Ron

1995-01-01

Evidence from natural and artificial membranes indicates that the neural membrane is a liquid crystal. A liquid-to-gel phase transition caused by the application of superposed electromagnetic fields to the outer membrane surface releases spin-correlated electron pairs which propagate through a charge transfer complex. The propagation generates Rydberg atoms in the lipid bilayer lattice. In the present model, charge density configurations in promoted orbitals interact as cellular automata and perform computations in Hilbert space. Due to the small binding energies of promoted orbitals, their automata are highly sensitive to microgravitational perturbations. It is proposed that spacetime is classical on the Rydberg scale, but formed of contiguous moving segments, each of which displays topological equivalence. This stochasticity is reflected in randomized Riemannian tensor values. Spacetime segments interact with charge automata as components of a computational process. At the termination of the algorithm, an orbital of high probability density is embedded in a more stabilized microscopic spacetime. This state permits the opening of an ion channel and the conversion of a quantum algorithm into a macroscopic frequency code.

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

NASA Astrophysics Data System (ADS)

Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A.; Bernardi, Marco

2018-03-01

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100 -300 K , and we can predict its temperature dependence with high accuracy. We show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

Thermoelectric properties of an interacting quantum dot based heat engine

NASA Astrophysics Data System (ADS)

Erdman, Paolo Andrea; Mazza, Francesco; Bosisio, Riccardo; Benenti, Giuliano; Fazio, Rosario; Taddei, Fabio

2017-06-01

We study the thermoelectric properties and heat-to-work conversion performance of an interacting, multilevel quantum dot (QD) weakly coupled to electronic reservoirs. We focus on the sequential tunneling regime. The dynamics of the charge in the QD is studied by means of master equations for the probabilities of occupation. From here we compute the charge and heat currents in the linear response regime. Assuming a generic multiterminal setup, and for low temperatures (quantum limit), we obtain analytical expressions for the transport coefficients which account for the interplay between interactions (charging energy) and level quantization. In the case of systems with two and three terminals we derive formulas for the power factor Q and the figure of merit Z T for a QD-based heat engine, identifying optimal working conditions which maximize output power and efficiency of heat-to-work conversion. Beyond the linear response we concentrate on the two-terminal setup. We first study the thermoelectric nonlinear coefficients assessing the consequences of large temperature and voltage biases, focusing on the breakdown of the Onsager reciprocal relation between thermopower and Peltier coefficient. We then investigate the conditions which optimize the performance of a heat engine, finding that in the quantum limit output power and efficiency at maximum power can almost be simultaneously maximized by choosing appropriate values of electrochemical potential and bias voltage. At last we study how energy level degeneracy can increase the output power.

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory.

PubMed

Wu, Tao; Sun, Lei; Shi, Qi; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2016-12-21

Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10 -1 cm 2 V -1 s -1 which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices.

Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory

NASA Astrophysics Data System (ADS)

Wu, Tao; Sun, Lei; Shi, Qi; Deng, Kaiming; Deng, Weiqiao; Lu, Ruifeng

2016-12-01

Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation model, we obtained quite reasonable results when compared with the experiment, and the obtained charge mobility strongly depends on the molecular reorganization and electronic coupling. Besides, we find that hole mobilities are larger than electron mobilities no matter in DNAs or in RNAs, and the hole mobility of 2L8I can reach 1.09 × 10-1 cm2 V-1 s-1 which can be applied in the molecular wire. The findings also show that our theoretical model can be regarded as a promising candidate for screening DNA- and RNA-based molecular electronic devices.

Asymptotic dynamics in perturbative quantum gravity and BMS supertranslations

NASA Astrophysics Data System (ADS)

Choi, Sangmin; Kol, Uri; Akhoury, Ratindranath

2018-01-01

Recently it has been shown that infrared divergences in the conventional S-matrix elements of gauge and gravitational theories arise from a violation of the conservation laws associated with large gauge symmetries. These infrared divergences can be cured by using the Faddeev-Kulish (FK) asymptotic states as the basis for S-matrix elements. Motivated by this connection, we study the action of BMS supertranslations on the FK asymptotic states of perturbative quantum gravity. We compute the BMS charge of the FK states and show that it characterizes the superselection sector to which the state belongs. Conservation of the BMS charge then implies that there is no transition between different superselection sectors, hence showing that the FK graviton clouds implement the necessary transition induced by the scattering process.

New insight into the spin-conserving excitation of the negatively charged nitrogen-vacancy center in diamond

PubMed Central

Deng, Bei; Zhang, R. Q.; Shi, X. Q.

2014-01-01

The negatively charged nitrogen-vacancy (N-V−) color center in diamond is an important solid-state single photon source for applications to quantum communication and distributed quantum computation. Its full usefulness relies on sufficient radiative emission of the optical photons which requires realizable control to enhance emission into the zero-phonon line (ZPL) but until now is still a challenge. Detailed understanding of the associated excitation process would be of essential importance for such objective. Here we report a theoretical work that probes the spin-conserving optical excitation of the N-V− center. Using density-functional-theory (DFT) calculations, we find that the ZPL and the phonon-side band (PSB) depend sensitively on the axial strain of the system. Besides, we find a relatively small PSB appearing at about 100 GPa in the emission spectrum at low temperatures, which provides a means to enhance the coherent emission of the N-V− center in quantum optical networks. PMID:24888367

Classical electromagnetic fields from quantum sources in heavy-ion collisions

NASA Astrophysics Data System (ADS)

Holliday, Robert; McCarty, Ryan; Peroutka, Balthazar; Tuchin, Kirill

2017-01-01

Electromagnetic fields are generated in high energy nuclear collisions by spectator valence protons. These fields are traditionally computed by integrating the Maxwell equations with point sources. One might expect that such an approach is valid at distances much larger than the proton size and thus such a classical approach should work well for almost the entire interaction region in the case of heavy nuclei. We argue that, in fact, the contrary is true: due to the quantum diffusion of the proton wave function, the classical approximation breaks down at distances of the order of the system size. We compute the electromagnetic field created by a charged particle described initially as a Gaussian wave packet of width 1 fm and evolving in vacuum according to the Klein-Gordon equation. We completely neglect the medium effects. We show that the dynamics, magnitude and even sign of the electromagnetic field created by classical and quantum sources are different.

Differential geometry based solvation model. III. Quantum formulation

PubMed Central

Chen, Zhan; Wei, Guo-Wei

2011-01-01

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models which allow the solvent-solute interface to be determined by the variation of a total free energy functional. Atomic fixed partial charges (point charges) are used in our earlier models, which depends on existing molecular mechanical force field software packages for partial charge assignments. As most force field models are parameterized for a certain class of molecules or materials, the use of partial charges limits the accuracy and applicability of our earlier models. Moreover, fixed partial charges do not account for the charge rearrangement during the solvation process. The present work proposes a differential geometry based multiscale solvation model which makes use of the electron density computed directly from the quantum mechanical principle. To this end, we construct a new multiscale total energy functional which consists of not only polar and nonpolar solvation contributions, but also the electronic kinetic and potential energies. By using the Euler-Lagrange variation, we derive a system of three coupled governing equations, i.e., the generalized Poisson-Boltzmann equation for the electrostatic potential, the generalized Laplace-Beltrami equation for the solvent-solute boundary, and the Kohn-Sham equations for the electronic structure. We develop an iterative procedure to solve three coupled equations and to minimize the solvation free energy. The present multiscale model is numerically validated for its stability, consistency and accuracy, and is applied to a few sets of molecules, including a case which is difficult for existing solvation models. Comparison is made to many other classic and quantum models. By using experimental data, we show that the present quantum formulation of our differential geometry based multiscale solvation model improves the prediction of our earlier models, and outperforms some explicit solvation model. PMID:22112067

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO-LUMO studies of 2-amino-4-hydroxypyrimidine by density functional method

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-04-01

This study is a comparative analysis of FTIR and FT-Raman spectra of 2-amino-4-hydroxypyrimidine. The total energies of different conformations have been obtained from DFT (B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The barrier of planarity between the most stable and planar form is also predicted. The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for the molecule using the B3LYP density functional theory (DFT) method. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. Reliable vibrational assignments were made on the basis of total energy distribution (TED) along with scaled quantum mechanical (SQM) method. The stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecule have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Besides, molecular electrostatic potential (MEP), Mulliken's charges analysis, and several thermodynamic properties were performed by the DFT method.

Application of a BOSS – Gaussian Interface for QM/MM Simulations of Henry and Methyl Transfer Reactions

PubMed Central

Vilseck, Jonah Z.; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L.

2015-01-01

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with quantum mechanics alone. For several decades, semi-empirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the inter-program communication. The BOSS–Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS–Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations employing semiempirical methods. PMID:26311531

Quantum crystallographic charge density of urea

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

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.

PubMed

Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr

2010-07-28

Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, ) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed.

CALL FOR PAPERS: Optical implementation of quantum computers

NASA Astrophysics Data System (ADS)

Rarity, John; Weinfurter, Harald

2004-09-01

A topical issue of Journal of Optics B: Quantum and Semiclassical Optics will be devoted to recent advances in optical implementation of quantum computers. The topics to be covered will include, but are not limited to: bullet Linear optics quantum gates bullet Progress towards nonlinear optics quantum gates bullet Interface between optical qubits and atomic/solid state qubits bullet Novel architectures bullet Single-photon sources and detectors bullet Photonic quantum networks bullet Few-qubit applications The DEADLINE for submission of contributions is 15 January 2005 to allow the topical issue to be published in about October 2005. All contributions will be peer-reviewed in accordance with the normal refereeing procedures and standards of Journal of Optics B: Quantum and Semiclassical Optics. Submissions should preferably be in either standard LaTeX form or Microsoft Word. Advice on publishing your work in the journal may be found at www.iop.org/journals/authors/jopb. There are no page charges for publication. The corresponding author of each paper published will receive a complimentary copy of the topical issue. Contributions to the topical issue should preferably be submitted electronically at www.iop.org/journals/authors/jopb or by e-mail to jopb@iop.org. Authors unable to submit online or by e-mail may send hard copy contributions (enclosing the electronic code) to: Dr Claire Bedrock (Publisher), Journal of Optics B: Quantum and Semiclassical Optics, Institute of Physics Publishing, Dirac House, Temple Back, Bristol BS1 6BE, UK. All contributions should be accompanied by a readme file or covering letter, quoting `JOPB Topical Issue - Optical implementation of quantum computers', giving the postal and e-mail addresses for correspondence. Any subsequent change of address should be notified to the publishing office. We look forward to receiving your contribution to this topical issue.

Strong spin-photon coupling in silicon

NASA Astrophysics Data System (ADS)

Samkharadze, N.; Zheng, G.; Kalhor, N.; Brousse, D.; Sammak, A.; Mendes, U. C.; Blais, A.; Scappucci, G.; Vandersypen, L. M. K.

2018-03-01

Long coherence times of single spins in silicon quantum dots make these systems highly attractive for quantum computation, but how to scale up spin qubit systems remains an open question. As a first step to address this issue, we demonstrate the strong coupling of a single electron spin and a single microwave photon. The electron spin is trapped in a silicon double quantum dot, and the microwave photon is stored in an on-chip high-impedance superconducting resonator. The electric field component of the cavity photon couples directly to the charge dipole of the electron in the double dot, and indirectly to the electron spin, through a strong local magnetic field gradient from a nearby micromagnet. Our results provide a route to realizing large networks of quantum dot–based spin qubit registers.

Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase

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

Wang, Xianwei; State Key Laboratory of Precision Spectroscopy, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062; Zhang, John Z. H.

2015-11-14

Recent advance in biophysics has made it possible to directly measure site-specific electric field at internal sites of proteins using molecular probes with C = O or C≡N groups in the context of vibrational Stark effect. These measurements directly probe changes of electric field at specific protein sites due to, e.g., mutation and are very useful in protein design. Computational simulation of the Stark effect based on force fields such as AMBER and OPLS, while providing good insight, shows large errors in comparison to experimental measurement due to inherent difficulties associated with point charge based representation of force fields. Inmore » this study, quantum mechanical calculation of protein’s internal electrostatic properties and vibrational Stark shifts was carried out by using electrostatically embedded generalized molecular fractionation with conjugate caps method. Quantum calculated change of mutation-induced electric field and vibrational Stark shift is reported at the internal probing site of enzyme human aldose reductase. The quantum result is in much better agreement with experimental data than those predicted by force fields, underscoring the deficiency of traditional point charge models describing intra-protein electrostatic properties.« less

Gate fidelity and coherence of an electron spin in an Si/SiGe quantum dot with micromagnet

DOE PAGES

Kawakami, Erika; Jullien, Thibaut; Scarlino, Pasquale; ...

2016-10-03

The gate fidelity and the coherence time of a quantum bit (qubit) are important benchmarks for quantum computation. We construct a qubit using a single electron spin in an Si/SiGe quantum dot and control it electrically via an artificial spin-orbit field from a micromagnet. We measure an average single-qubit gate fidelity of ~99% using randomized benchmarking, which is consistent with dephasing from the slowly evolving nuclear spins in the substrate. The coherence time measured using dynamical decoupling extends up to ~400 μs for 128 decoupling pulses, with no sign of saturation. We find evidence that the coherence time is limitedmore » by noise in the 10-kHz to 1-MHz range, possibly because charge noise affects the spin via the micromagnet gradient. Furthermore, this work shows that an electron spin in an Si/SiGe quantum dot is a good candidate for quantum information processing as well as for a quantum memory, even without isotopic purification.« less

Gate fidelity and coherence of an electron spin in an Si/SiGe quantum dot with micromagnet

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

Kawakami, Erika; Jullien, Thibaut; Scarlino, Pasquale

The gate fidelity and the coherence time of a quantum bit (qubit) are important benchmarks for quantum computation. We construct a qubit using a single electron spin in an Si/SiGe quantum dot and control it electrically via an artificial spin-orbit field from a micromagnet. We measure an average single-qubit gate fidelity of ~99% using randomized benchmarking, which is consistent with dephasing from the slowly evolving nuclear spins in the substrate. The coherence time measured using dynamical decoupling extends up to ~400 μs for 128 decoupling pulses, with no sign of saturation. We find evidence that the coherence time is limitedmore » by noise in the 10-kHz to 1-MHz range, possibly because charge noise affects the spin via the micromagnet gradient. Furthermore, this work shows that an electron spin in an Si/SiGe quantum dot is a good candidate for quantum information processing as well as for a quantum memory, even without isotopic purification.« less

Atomistic analysis of valley-orbit hybrid states and inter-dot tunnel rates in a Si double quantum dot

NASA Astrophysics Data System (ADS)

Ferdous, Rifat; Rahman, Rajib; Klimeck, Gerhard

2014-03-01

Silicon quantum dots are promising candidates for solid-state quantum computing due to the long spin coherence times in silicon, arising from small spin-orbit interaction and a nearly spin free host lattice. However, the conduction band valley degeneracy adds an additional degree of freedom to the electronic structure, complicating the encoding and operation of qubits. Although the valley and the orbital indices can be uniquely identified in an ideal silicon quantum dot, atomic-scale disorder mixes valley and orbital states in realistic dots. Such valley-orbit hybridization, strongly influences the inter-dot tunnel rates.Using a full-band atomistic tight-binding method, we analyze the effect of atomic-scale interface disorder in a silicon double quantum dot. Fourier transform of the tight-binding wavefunctions helps to analyze the effect of disorder on valley-orbit hybridization. We also calculate and compare inter-dot inter-valley and intra-valley tunneling, in the presence of realistic disorder, such as interface tilt, surface roughness, alloy disorder, and interface charges. The method provides a useful way to compute electronic states in realistically disordered systems without any posteriori fitting parameters.

Two-Dimensional Quantum Model of a Nanotransistor

NASA Technical Reports Server (NTRS)

Govindan, T. R.; Biegel, B.; Svizhenko, A.; Anantram, M. P.

2009-01-01

A mathematical model, and software to implement the model, have been devised to enable numerical simulation of the transport of electric charge in, and the resulting electrical performance characteristics of, a nanotransistor [in particular, a metal oxide/semiconductor field-effect transistor (MOSFET) having a channel length of the order of tens of nanometers] in which the overall device geometry, including the doping profiles and the injection of charge from the source, gate, and drain contacts, are approximated as being two-dimensional. The model and software constitute a computational framework for quantitatively exploring such device-physics issues as those of source-drain and gate leakage currents, drain-induced barrier lowering, and threshold voltage shift due to quantization. The model and software can also be used as means of studying the accuracy of quantum corrections to other semiclassical models.

Optical Spectroscopy Of Charged Quantum Dot Molecules

NASA Astrophysics Data System (ADS)

Scheibner, M.; Bracker, A. S.; Stinaff, E. A.; Doty, M. F.; Gammon, D.; Ponomarev, I. V.; Reinecke, T. L.; Korenev, V. L.

2007-04-01

Coupling between two closely spaced quantum dots is observed by means of photoluminescence spectroscopy. Hole coupling is realized by rational crystal growth and heterostructure design. We identify molecular resonances of different excitonic charge states, including the important case of a doubly charged quantum dot molecule.

Charge Exchange of Highly Charged Ne and Mg Ions with H and He

NASA Astrophysics Data System (ADS)

Lyons, D.; Cumbee, R. S.; Stancil, P. C.

2017-10-01

Cross sections for single electron capture (SEC), or charge exchange (CX), in collisions of Ne(8-10)+ and Mg(8-12)+ with H and He, are computed using an approximate multichannel Landau-Zener (MCLZ) formalism. Final-state-resolved cross sections for the principal (n), orbital angular momentum (ℓ), and where appropriate, total spin angular momentum (S) quantum numbers are explicitly computed, except for the incident bare ions Ne10+ and Mg12+. In the latter two cases, n{\\ell }-resolution is obtained from analytical ℓ-distribution functions applied to n-resolved MCLZ cross sections. In all cases, the cross sections are computed over the collision energy range 1 meV/u to 50 keV/u with LZ parameters estimated from atomic energies obtained from experiment, theory, or, in the case of high-lying Rydberg levels, estimated with a quantum defect approach. Errors in the energy differences in the adiabatic potentials at the avoided crossing distances give the largest contribution to the uncertainties in the cross sections, which are expected to increase with decreasing cross section magnitude. The energy differences are deduced here with the Olson-Salop-Tauljberg radial coupling model. Proper selection of an ℓ-distribution function for bare ion collisions introduces another level of uncertainty into the results. Comparison is made to existing experimental or theoretical results when available, but such data are absent for most considered collision systems. The n{\\ell }S-resolved SEC cross sections are used in an optically thin cascade simulation to predict X-ray spectra and line ratios that will aid in modeling the X-ray emission in environments where CX is an important mechanism. Details on a MCLZ computational package, Stueckelberg, are also provided.

Sensing of single electrons using micro and nano technologies: a review

NASA Astrophysics Data System (ADS)

Jalil, Jubayer; Zhu, Yong; Ekanayake, Chandima; Ruan, Yong

2017-04-01

During the last three decades, the remarkable dynamic features of microelectromechanical systems (MEMS) and nanoelectromechanical systems (NEMS), and advances in solid-state electronics hold much potential for the fabrication of extremely sensitive charge sensors. These sensors have a broad range of applications, such as those involving the measurement of ionization radiation, detection of bio-analyte and aerosol particles, mass spectrometry, scanning tunneling microscopy, and quantum computation. Designing charge sensors (also known as charge electrometers) for electrometry is deemed significant because of the sensitivity and resolution issues in the range of micro- and nano-scales. This article reviews the development of state-of-the-art micro- and nano-charge sensors, and discusses their technological challenges for practical implementation.

Barrier versus tilt exchange gate operations in spin-based quantum computing

NASA Astrophysics Data System (ADS)

Shim, Yun-Pil; Tahan, Charles

2018-04-01

We present a theory for understanding the exchange interaction between electron spins in neighboring quantum dots, either by changing the detuning of the two quantum dots or independently tuning the tunneling barrier between quantum dots. The Hubbard model and a more realistic confining-potential model are used to investigate how the tilting and barrier control affect the effective exchange coupling and thus the gate fidelity in both the detuning and symmetric regimes. We show that the exchange coupling is less sensitive to the charge noise through tunnel barrier control (while allowing for exchange coupling operations on a sweet spot where the exchange interaction has zero derivative with respect to the detuning). Both GaAs and Si quantum dots are considered, and we compare our results with experimental data showing qualitative agreements. Our results answer the open question of why barrier gates are preferable to tilt gates for exchange-based gate operations.

Charge Carrier Hopping Dynamics in Homogeneously Broadened PbS Quantum Dot Solids.

PubMed

Gilmore, Rachel H; Lee, Elizabeth M Y; Weidman, Mark C; Willard, Adam P; Tisdale, William A

2017-02-08

Energetic disorder in quantum dot solids adversely impacts charge carrier transport in quantum dot solar cells and electronic devices. Here, we use ultrafast transient absorption spectroscopy to show that homogeneously broadened PbS quantum dot arrays (σ hom 2 :σ inh 2 > 19:1, σ inh /k B T < 0.4) can be realized if quantum dot batches are sufficiently monodisperse (δ ≲ 3.3%). The homogeneous line width is found to be an inverse function of quantum dot size, monotonically increasing from ∼25 meV for the largest quantum dots (5.8 nm diameter/0.92 eV energy) to ∼55 meV for the smallest (4.1 nm/1.3 eV energy). Furthermore, we show that intrinsic charge carrier hopping rates are faster for smaller quantum dots. This finding is the opposite of the mobility trend commonly observed in device measurements but is consistent with theoretical predictions. Fitting our data to a kinetic Monte Carlo model, we extract charge carrier hopping times ranging from 80 ps for the smallest quantum dots to over 1 ns for the largest, with the same ethanethiol ligand treatment. Additionally, we make the surprising observation that, in slightly polydisperse (δ ≲ 4%) quantum dot solids, structural disorder has a greater impact than energetic disorder in inhibiting charge carrier transport. These findings emphasize how small improvements in batch size dispersity can have a dramatic impact on intrinsic charge carrier hopping behavior and will stimulate further improvements in quantum dot device performance.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

Charge-dependent non-bonded interaction methods for use in quantum mechanical modeling of condensed phase reactions

NASA Astrophysics Data System (ADS)

Kuechler, Erich R.

Molecular modeling and computer simulation techniques can provide detailed insight into biochemical phenomena. This dissertation describes the development, implementation and parameterization of two methods for the accurate modeling of chemical reactions in aqueous environments, with a concerted scientific effort towards the inclusion of charge-dependent non-bonded non-electrostatic interactions into currently used computational frameworks. The first of these models, QXD, modifies interactions in a hybrid quantum mechanical/molecular (QM/MM) mechanical framework to overcome the current limitations of 'atom typing' QM atoms; an inaccurate and non-intuitive practice for chemically active species as these static atom types are dictated by the local bonding and electrostatic environment of the atoms they represent, which will change over the course of the simulation. The efficacy QXD model is demonstrated using a specific reaction parameterization (SRP) of the Austin Model 1 (AM1) Hamiltonian by simultaneously capturing the reaction barrier for chloride ion attack on methylchloride in solution and the solvation free energies of a series of compounds including the reagents of the reaction. The second, VRSCOSMO, is an implicit solvation model for use with the DFTB3/3OB Hamiltonian for biochemical reactions; allowing for accurate modeling of ionic compound solvation properties while overcoming the discontinuous nature of conventional PCM models when chemical reaction coordinates. The VRSCOSMO model is shown to accurately model the solvation properties of over 200 chemical compounds while also providing smooth, continuous reaction surfaces for a series of biologically motivated phosphoryl transesterification reactions. Both of these methods incorporate charge-dependent behavior into the non-bonded interactions variationally, allowing the 'size' of atoms to change in meaningful ways with respect to changes in local charge state, as to provide an accurate, predictive and transferable models for the interactions between the quantum mechanical system and their solvated surroundings.

QCAD simulation and optimization of semiconductor double quantum dots

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

Nielsen, Erik; Gao, Xujiao; Kalashnikova, Irina

2013-12-01

We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling quantum devices, particularly silicon double quantum dots (DQDs) developed for quantum qubits. The simulator has three di erentiating features: (i) its core contains nonlinear Poisson, e ective mass Schrodinger, and Con guration Interaction solvers that have massively parallel capability for high simulation throughput, and can be run individually or combined self-consistently for 1D/2D/3D quantum devices; (ii) the core solvers show superior convergence even at near-zero-Kelvin temperatures, which is critical for modeling quantum computing devices; (iii) it couples with an optimization engine Dakota that enables optimization of gate voltagesmore » in DQDs for multiple desired targets. The Poisson solver includes Maxwell- Boltzmann and Fermi-Dirac statistics, supports Dirichlet, Neumann, interface charge, and Robin boundary conditions, and includes the e ect of dopant incomplete ionization. The solver has shown robust nonlinear convergence even in the milli-Kelvin temperature range, and has been extensively used to quickly obtain the semiclassical electrostatic potential in DQD devices. The self-consistent Schrodinger-Poisson solver has achieved robust and monotonic convergence behavior for 1D/2D/3D quantum devices at very low temperatures by using a predictor-correct iteration scheme. The QCAD simulator enables the calculation of dot-to-gate capacitances, and comparison with experiment and between solvers. It is observed that computed capacitances are in the right ballpark when compared to experiment, and quantum con nement increases capacitance when the number of electrons is xed in a quantum dot. In addition, the coupling of QCAD with Dakota allows to rapidly identify which device layouts are more likely leading to few-electron quantum dots. Very efficient QCAD simulations on a large number of fabricated and proposed Si DQDs have made it possible to provide fast feedback for design comparison and optimization.« less

Unity quantum yield of photogenerated charges and band-like transport in quantum-dot solids.

PubMed

Talgorn, Elise; Gao, Yunan; Aerts, Michiel; Kunneman, Lucas T; Schins, Juleon M; Savenije, T J; van Huis, Marijn A; van der Zant, Herre S J; Houtepen, Arjan J; Siebbeles, Laurens D A

2011-09-25

Solid films of colloidal quantum dots show promise in the manufacture of photodetectors and solar cells. These devices require high yields of photogenerated charges and high carrier mobilities, which are difficult to achieve in quantum-dot films owing to a strong electron-hole interaction and quantum confinement. Here, we show that the quantum yield of photogenerated charges in strongly coupled PbSe quantum-dot films is unity over a large temperature range. At high photoexcitation density, a transition takes place from hopping between localized states to band-like transport. These strongly coupled quantum-dot films have electrical properties that approach those of crystalline bulk semiconductors, while retaining the size tunability and cheap processing properties of colloidal quantum dots.

Ultrafast dynamics of photoexcited charge and spin currents in semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Meier, Torsten; Pasenow, Bernhard; Duc, Huynh Thanh; Vu, Quang Tuyen; Haug, Hartmut; Koch, Stephan W.

2007-02-01

Employing the quantum interference among one- and two-photon excitations induced by ultrashort two-color laser pulses it is possible to generate charge and spin currents in semiconductors and semiconductor nanostructures on femtosecond time scales. Here, it is reviewed how the excitation process and the dynamics of such photocurrents can be described on the basis of a microscopic many-body theory. Numerical solutions of the semiconductor Bloch equations (SBE) provide a detailed description of the time-dependent material excitations. Applied to the case of photocurrents, numerical solutions of the SBE for a two-band model including many-body correlations on the second-Born Markov level predict an enhanced damping of the spin current relative to that of the charge current. Interesting effects are obtained when the scattering processes are computed beyond the Markovian limit. Whereas the overall decay of the currents is basically correctly described already within the Markov approximation, quantum-kinetic calculations show that memory effects may lead to additional oscillatory signatures in the current transients. When transitions to coupled heavy- and light-hole valence bands are incorporated into the SBE, additional charge and spin currents, which are not described by the two-band model, appear.

GaN Nanowire Arrays for Efficient Optical Read-Out and Optoelectronic Control of NV Centers in Diamond.

PubMed

Hetzl, Martin; Wierzbowski, Jakob; Hoffmann, Theresa; Kraut, Max; Zuerbig, Verena; Nebel, Christoph E; Müller, Kai; Finley, Jonathan J; Stutzmann, Martin

2018-06-13

Solid-state quantum emitters embedded in a semiconductor crystal environment are potentially scalable platforms for quantum optical networks operated at room temperature. Prominent representatives are nitrogen-vacancy (NV) centers in diamond showing coherent entanglement and interference with each other. However, these emitters suffer from inefficient optical outcoupling from the diamond and from fluctuations of their charge state. Here, we demonstrate the implementation of regular n-type gallium nitride nanowire arrays on diamond as photonic waveguides to tailor the emission direction of surface-near NV centers and to electrically control their charge state in a p-i-n nanodiode. We show that the electrical excitation of single NV centers in such a diode can efficiently replace optical pumping. By the engineering of the array parameters, we find an optical read-out efficiency enhanced by a factor of 10 and predict a lateral NV-NV coupling 3 orders of magnitude stronger through evanescently coupled nanowire antennas compared to planar diamond not covered by nanowires, which opens up new possibilities for large-scale on-chip quantum-computing applications.

Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF

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

Breuer, Marian; Zarzycki, Piotr P.; Shi, Liang

2012-12-01

The free energy profile for electron flow through the bacterial deca-heme cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help validate the method and results, because differences in the profiles can be related to differences in the charged amino acids local to specific heme groups. First estimates of reorganization free energies λ yield a range consistent with expectations for partially solvent exposed cofactors, and reveal an activation energy range surmountable for electron flow. Future work will aim at increasing the accuracy of λ with polarizable force fieldmore » dynamics and quantum chemical energy gap calculations, as well as quantum chemical computation of electronic coupling matrix elements.« less

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study

DOE PAGES

Esterlis, I.; Nosarzewski, B.; Huang, E. W.; ...

2018-04-02

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two-dimensional Holstein model are computed using determinant quantum Monte Carlo, and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, E F, which are still above the SC transition. We find that the SC susceptibility at low T agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling λ 0 ≈ 0.4 but deviates dramatically for larger λ 0. We find that for large λ 0 and small phonon frequency ω 0 << E F CDWmore » ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.« less

Breakdown of the Migdal-Eliashberg theory: A determinant quantum Monte Carlo study

NASA Astrophysics Data System (ADS)

Esterlis, I.; Nosarzewski, B.; Huang, E. W.; Moritz, B.; Devereaux, T. P.; Scalapino, D. J.; Kivelson, S. A.

2018-04-01

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two-dimensional Holstein model are computed using determinant quantum Monte Carlo, and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, EF, which are still above the SC transition. We find that the SC susceptibility at low T agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling λ0≈0.4 but deviates dramatically for larger λ0. We find that for large λ0 and small phonon frequency ω0≪EF CDW ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.

Trapped atomic ions for quantum-limited metrology

NASA Astrophysics Data System (ADS)

Wineland, David

2017-04-01

Laser-beam-manipulated trapped ions are a candidate for large-scale quantum information processing and quantum simulation but the basic techniques used can also be applied to quantum-limited metrology and sensing. Some examples being explored at NIST are: 1) As charged harmonic oscillators, trapped ions can be used to sense electric fields; this can be used to characterize the electrode-surface-based noisy electric fields that compromise logic-gate fidelities and may eventually be used as a tool in surface science. 2) Since typical qubit logic gates depend on state-dependent forces, we can adapt the gate dynamics to sensitively detect additional forces. 3) We can use extensions of Bell inequality measurements to further restrict the degree of local realism possessed by Bell states. 4) We also briefly describe experiments for creation of Bell states using Hilbert space engineering. This work is a joint effort including the Ion-Storage group, the Quantum processing group, and the Computing and Communications Theory group at NIST, Boulder. Supported by IARPA, ONR, and the NIST Quantum Information Program.

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.

Spin properties of charged Mn-doped quantum dota)

NASA Astrophysics Data System (ADS)

Besombes, L.; Léger, Y.; Maingault, L.; Mariette, H.

2007-04-01

The optical properties of individual quantum dots doped with a single Mn atom and charged with a single carrier are analyzed. The emission of the neutral, negatively and positively charged excitons coupled with a single magnetic atom (Mn) are observed in the same individual quantum dot. The spectrum of the charged excitons in interaction with the Mn atom shows a rich pattern attributed to a strong anisotropy of the hole-Mn exchange interaction slightly perturbed by a small valence-band mixing. The anisotropy in the exchange interaction between a single magnetic atom and a single hole is revealed by comparing the emission of a charged Mn-doped quantum dot in longitudinal and transverse magnetic field.

A reconfigurable gate architecture for Si/SiGe quantum dots

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

Zajac, D. M.; Hazard, T. M.; Mi, X.

2015-06-01

We demonstrate a reconfigurable quantum dot gate architecture that incorporates two interchangeable transport channels. One channel is used to form quantum dots, and the other is used for charge sensing. The quantum dot transport channel can support either a single or a double quantum dot. We demonstrate few-electron occupation in a single quantum dot and extract charging energies as large as 6.6 meV. Magnetospectroscopy is used to measure valley splittings in the range of 35–70 μeV. By energizing two additional gates, we form a few-electron double quantum dot and demonstrate tunable tunnel coupling at the (1,0) to (0,1) interdot charge transition.

Development and study of charge sensors for fast charge detection in quantum dots

NASA Astrophysics Data System (ADS)

Thalakulam, Madhu

Charge detection at microsecond time-scales has far reaching consequences in both technology and in our understanding of electron dynamics in nanoscale devices such as quantum dots. Radio-frequency superconducting single electron transistors (RF-SET) and quantum point contacts (QPC) are ultra sensitive charge sensors operating near the quantum limit. The operation of RF-SETs outside the superconducting gap has been a topic of study; the sub-gap operation, especially in the presence of large quantum fluctuations of quasiparticles remains largely unexplored, both theoretically and experimentally. We have investigated the effects of quantum fluctuations of quasiparticles on the operation of RF-SETs for large values of the quasiparticle cotunneling parameter alpha = 8EJ/Ec, where EJ and Ec are the Josephson and charging energies. We find that, for alpha > 1, sub-gap RF-SET operation is still feasible despite quantum fluctuations that wash out quasiparticle tunneling thresholds. Such RF-SETs show linearity and signal-to-noise ratio superior to those obtained when quantum fluctuations are weak, while still demonstrating excellent charge sensitivity. We have operated a QPC charge detector in a radio frequency mode that allows fast charge detection in a bandwidth of several megahertz. The noise limiting the sensitivity of the charge detector is not the noise of a secondary amplifier, but the non-equilibrium device noise of the QPC itself. The noise power averaged over a measurement bandwidth of about 10MHz around the carrier frequency is in agreement with the theory of photon-assisted shot noise. Frequency-resolved measurements, however show several significant discrepancies with the theoretical predictions. The measurement techniques developed can also be used to investigate the noise of other semiconductor nanostructures such as quantum dots in the Kondo regime. A study of the noise characteristics alone can not determine whether the device is operating at the quantum limit; a characterization of back action is also necessary. The inelastic current through a double quantum dot system (DQD) is sensitive to the spectral density of voltage fluctuations in its electromagnetic environment. Electrical transport studies on a DQD system electrostatically coupled to an SET shows qualitative evidence of back-action of SET. The design and fabrication of a few electron DQD device with integrated RF-SET and QPC charge sensors for the study of back action of the sensors and real-time electron dynamics in the DQD are also discussed.

Optical pumping of the electronic and nuclear spin of single charge-tunable quantum dots.

PubMed

Bracker, A S; Stinaff, E A; Gammon, D; Ware, M E; Tischler, J G; Shabaev, A; Efros, Al L; Park, D; Gershoni, D; Korenev, V L; Merkulov, I A

2005-02-04

We present a comprehensive examination of optical pumping of spins in individual GaAs quantum dots as we change the net charge from positive to neutral to negative with a charge-tunable heterostructure. Negative photoluminescence polarization memory is enhanced by optical pumping of ground state electron spins, which we prove with the first measurements of the Hanle effect on an individual quantum dot. We use the Overhauser effect in a high longitudinal magnetic field to demonstrate efficient optical pumping of nuclear spins for all three charge states of the quantum dot.

Optical Pumping of the Electronic and Nuclear Spin of Single Charge-Tunable Quantum Dots

NASA Astrophysics Data System (ADS)

Bracker, A. S.; Stinaff, E. A.; Gammon, D.; Ware, M. E.; Tischler, J. G.; Shabaev, A.; Efros, Al. L.; Park, D.; Gershoni, D.; Korenev, V. L.; Merkulov, I. A.

2005-02-01

We present a comprehensive examination of optical pumping of spins in individual GaAs quantum dots as we change the net charge from positive to neutral to negative with a charge-tunable heterostructure. Negative photoluminescence polarization memory is enhanced by optical pumping of ground state electron spins, which we prove with the first measurements of the Hanle effect on an individual quantum dot. We use the Overhauser effect in a high longitudinal magnetic field to demonstrate efficient optical pumping of nuclear spins for all three charge states of the quantum dot.

Giant electron-hole transport asymmetry in ultra-short quantum transistors.

PubMed

McRae, A C; Tayari, V; Porter, J M; Champagne, A R

2017-05-31

Making use of bipolar transport in single-wall carbon nanotube quantum transistors would permit a single device to operate as both a quantum dot and a ballistic conductor or as two quantum dots with different charging energies. Here we report ultra-clean 10 to 100 nm scale suspended nanotube transistors with a large electron-hole transport asymmetry. The devices consist of naked nanotube channels contacted with sections of tube under annealed gold. The annealed gold acts as an n-doping top gate, allowing coherent quantum transport, and can create nanometre-sharp barriers. These tunnel barriers define a single quantum dot whose charging energies to add an electron or a hole are vastly different (e-h charging energy asymmetry). We parameterize the e-h transport asymmetry by the ratio of the hole and electron charging energies η e-h . This asymmetry is maximized for short channels and small band gap tubes. In a small band gap device, we demonstrate the fabrication of a dual functionality quantum device acting as a quantum dot for holes and a much longer quantum bus for electrons. In a 14 nm-long channel, η e-h reaches up to 2.6 for a device with a band gap of 270 meV. The charging energies in this device exceed 100 meV.

Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers.

PubMed

Valentine, Andrew J S; Talapin, Dmitri V; Mazziotti, David A

2017-04-27

Recent work found that soldering CdTe quantum dots together with a molecular CdTe polymer yielded field-effect transistors with much greater electron mobility than quantum dots alone. We present a computational study of the CdTe polymer using the active-space variational two-electron reduced density matrix (2-RDM) method. While analogous complete active-space self-consistent field (CASSCF) methods scale exponentially with the number of active orbitals, the active-space variational 2-RDM method exhibits polynomial scaling. A CASSCF calculation using the (48o,64e) active space studied in this paper requires 10 24 determinants and is therefore intractable, while the variational 2-RDM method in the same active space requires only 2.1 × 10 7 variables. Natural orbitals, natural-orbital occupations, charge gaps, and Mulliken charges are reported as a function of polymer length. The polymer, we find, is strongly correlated, despite possessing a simple sp 3 -hybridized bonding scheme. Calculations reveal the formation of a nearly saturated valence band as the polymer grows and a charge gap that decreases sharply with polymer length.

Optical signatures of coupled quantum dots.

PubMed

Stinaff, E A; Scheibner, M; Bracker, A S; Ponomarev, I V; Korenev, V L; Ware, M E; Doty, M F; Reinecke, T L; Gammon, D

2006-02-03

An asymmetric pair of coupled InAs quantum dots is tuned into resonance by applying an electric field so that a single hole forms a coherent molecular wave function. The optical spectrum shows a rich pattern of level anticrossings and crossings that can be understood as a superposition of charge and spin configurations of the two dots. Coulomb interactions shift the molecular resonance of the optically excited state (charged exciton) with respect to the ground state (single charge), enabling light-induced coupling of the quantum dots. This result demonstrates the possibility of optically coupling quantum dots for application in quantum information processing.

Optical Signatures of Coupled Quantum Dots

NASA Astrophysics Data System (ADS)

Stinaff, E. A.; Scheibner, M.; Bracker, A. S.; Ponomarev, I. V.; Korenev, V. L.; Ware, M. E.; Doty, M. F.; Reinecke, T. L.; Gammon, D.

2006-02-01

An asymmetric pair of coupled InAs quantum dots is tuned into resonance by applying an electric field so that a single hole forms a coherent molecular wave function. The optical spectrum shows a rich pattern of level anticrossings and crossings that can be understood as a superposition of charge and spin configurations of the two dots. Coulomb interactions shift the molecular resonance of the optically excited state (charged exciton) with respect to the ground state (single charge), enabling light-induced coupling of the quantum dots. This result demonstrates the possibility of optically coupling quantum dots for application in quantum information processing.

Open Group Transformations

NASA Astrophysics Data System (ADS)

Batalin, Igor; Marnelius, Robert

Open groups whose generators are in arbitrary involutions may be quantized within a ghost extended framework in terms of a nilpotent BFV-BRST charge operator. Previously we have shown that generalized quantum Maurer-Cartan equations for arbitrary open groups may be extracted from the quantum connection operators and that they also follow from a simple quantum master equation involving an extended nilpotent BFV-BRST charge and a master charge. Here we give further details of these results. In addition we establish the general structure of the solutions of the quantum master equation. We also construct an extended formulation whose properties are determined by the extended BRST charge in the master equation.

Spectroscopy of Charged Quantum Dot Molecules

NASA Astrophysics Data System (ADS)

Stinaff, E. A.; Scheibner, M.; Bracker, A. S.; Ponomarev, I. V.; Ware, M. E.; Doty, M. F.; Reinecke, T. L.; Gammon, D.; Korenev, V. L.

2006-03-01

Spins of single charges in quantum dots are attractive for many quantum information and spintronic proposals. Scalable quantum information applications require the ability to entangle and operate on multiple spins in coupled quantum dots (CQDs). To further the understanding of these systems, we present detailed spectroscopic studies of InAs CQDs with control of the discrete electron or hole charging of the system. The optical spectrum reveals a pattern of energy anticrossings and crossings in the photoluminescence as a function of applied electric field. These features can be understood as a superposition of charge and spin configurations of the two dots and represent clear signatures of quantum mechanical coupling. The molecular resonance leading to these anticrossings is achieved at different electric fields for the optically excited (trion) states and the ground (hole) states allowing for the possibility of using the excited states for optically induced coupling of the qubits.

Experimental evidence of quantum radiation reaction in aligned crystals.

PubMed

Wistisen, Tobias N; Di Piazza, Antonino; Knudsen, Helge V; Uggerhøj, Ulrik I

2018-02-23

Quantum radiation reaction is the influence of multiple photon emissions from a charged particle on the particle's dynamics, characterized by a significant energy-momentum loss per emission. Here we report experimental radiation emission spectra from ultrarelativistic positrons in silicon in a regime where quantum radiation reaction effects dominate the positron's dynamics. Our analysis shows that while the widely used quantum approach is overall the best model, it does not completely describe all the data in this regime. Thus, these experimental findings may prompt seeking more generally valid methods to describe quantum radiation reaction. This experiment is a fundamental test of quantum electrodynamics in a regime where the dynamics of charged particles is strongly influenced not only by the external electromagnetic fields but also by the radiation field generated by the charges themselves and where each photon emission may significantly reduce the energy of the charge.

Sodium dopants in helium clusters: Structure, equilibrium and submersion kinetics

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

Calvo, F.

Alkali impurities bind to helium nanodroplets very differently depending on their size and charge state, large neutral or charged dopants being wetted by the droplet whereas small neutral impurities prefer to reside aside. Using various computational modeling tools such as quantum Monte Carlo and path-integral molecular dynamics simulations, we have revisited some aspects of the physical chemistry of helium droplets interacting with sodium impurities, including the onset of snowball formation in presence of many-body polarization forces, the transition from non-wetted to wetted behavior in larger sodium clusters, and the kinetics of submersion of small dopants after sudden ionization.

Lead Telluride Quantum Dot Solar Cells Displaying External Quantum Efficiencies Exceeding 120%

PubMed Central

2015-01-01

Multiple exciton generation (MEG) in semiconducting quantum dots is a process that produces multiple charge-carrier pairs from a single excitation. MEG is a possible route to bypass the Shockley-Queisser limit in single-junction solar cells but it remains challenging to harvest charge-carrier pairs generated by MEG in working photovoltaic devices. Initial yields of additional carrier pairs may be reduced due to ultrafast intraband relaxation processes that compete with MEG at early times. Quantum dots of materials that display reduced carrier cooling rates (e.g., PbTe) are therefore promising candidates to increase the impact of MEG in photovoltaic devices. Here we demonstrate PbTe quantum dot-based solar cells, which produce extractable charge carrier pairs with an external quantum efficiency above 120%, and we estimate an internal quantum efficiency exceeding 150%. Resolving the charge carrier kinetics on the ultrafast time scale with pump–probe transient absorption and pump–push–photocurrent measurements, we identify a delayed cooling effect above the threshold energy for MEG. PMID:26488847

Resonance fluorescence revival in a voltage-controlled semiconductor quantum dot

NASA Astrophysics Data System (ADS)

Reigue, Antoine; Lemaître, Aristide; Gomez Carbonell, Carmen; Ulysse, Christian; Merghem, Kamel; Guilet, Stéphane; Hostein, Richard; Voliotis, Valia

2018-02-01

We demonstrate systematic resonance fluorescence recovery with near-unity emission efficiency in single quantum dots embedded in a charge-tunable device in a wave-guiding geometry. The quantum dot charge state is controlled by a gate voltage, through carrier tunneling from a close-lying Fermi sea, stabilizing the resonantly photocreated electron-hole pair. The electric field cancels out the charging/discharging mechanisms from nearby traps toward the quantum dots, responsible for the usually observed inhibition of the resonant fluorescence. Fourier transform spectroscopy as a function of the applied voltage shows a strong increase in the coherence time though not reaching the radiative limit. These charge controlled quantum dots can act as quasi-perfect deterministic single-photon emitters, with one laser pulse converted into one emitted single photon.

Giant electron-hole transport asymmetry in ultra-short quantum transistors

PubMed Central

McRae, A. C.; Tayari, V.; Porter, J. M.; Champagne, A. R.

2017-01-01

Making use of bipolar transport in single-wall carbon nanotube quantum transistors would permit a single device to operate as both a quantum dot and a ballistic conductor or as two quantum dots with different charging energies. Here we report ultra-clean 10 to 100 nm scale suspended nanotube transistors with a large electron-hole transport asymmetry. The devices consist of naked nanotube channels contacted with sections of tube under annealed gold. The annealed gold acts as an n-doping top gate, allowing coherent quantum transport, and can create nanometre-sharp barriers. These tunnel barriers define a single quantum dot whose charging energies to add an electron or a hole are vastly different (e−h charging energy asymmetry). We parameterize the e−h transport asymmetry by the ratio of the hole and electron charging energies ηe−h. This asymmetry is maximized for short channels and small band gap tubes. In a small band gap device, we demonstrate the fabrication of a dual functionality quantum device acting as a quantum dot for holes and a much longer quantum bus for electrons. In a 14 nm-long channel, ηe−h reaches up to 2.6 for a device with a band gap of 270 meV. The charging energies in this device exceed 100 meV. PMID:28561024

Charge noise in quantum dot qubits: beyond the Markovian approximation.

NASA Astrophysics Data System (ADS)

Yang, Yuan-Chi; Friesen, Mark; Coppersmith, S. N.

Charge noise is a limiting factor in the performance of semiconductor quantum dot qubits, including both spin and charge qubits. In this work, we develop an analytical formalism for treating semiclassical noise beyond the Markovian approximation, which allows us to investigate noise models relevant for quantum dots, such as 1 / f noise. We apply our methods to both charge qubits and quantum dot hybrid qubits, and study the effects of charge noise on single-qubit rotations in these systems. The formalism is also directly applicable to the case of strong microwave driving, for which the rotating wave approximation breaks down. This work was supported in part by ARO (W911NF-12-0607) and ONR (N00014-15-1-0029), and the University of Wisconsin-Madison.

Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods

NASA Astrophysics Data System (ADS)

Bakkiyaraj, D.; Periandy, S.; Xavier, S.

2016-03-01

The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (200-400 nm) in ethanol phase. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure the molecule is analyzed interms of parameters like bond length, bond angle and dihedral angles predicted byB3LYP and CAM-B3LYP methods with cc-pVDZ basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non -linear optical property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts and the same is discussed in comparison with atomic charges, predicted by Mullikan and APT charge analysis. NBO analysis is carried out to picture the probable electronic transitions in the molecule.

Ultrafast optical control of individual quantum dot spin qubits.

PubMed

De Greve, Kristiaan; Press, David; McMahon, Peter L; Yamamoto, Yoshihisa

2013-09-01

Single spins in semiconductor quantum dots form a promising platform for solid-state quantum information processing. The spin-up and spin-down states of a single electron or hole, trapped inside a quantum dot, can represent a single qubit with a reasonably long decoherence time. The spin qubit can be optically coupled to excited (charged exciton) states that are also trapped in the quantum dot, which provides a mechanism to quickly initialize, manipulate and measure the spin state with optical pulses, and to interface between a stationary matter qubit and a 'flying' photonic qubit for quantum communication and distributed quantum information processing. The interaction of the spin qubit with light may be enhanced by placing the quantum dot inside a monolithic microcavity. An entire system, consisting of a two-dimensional array of quantum dots and a planar microcavity, may plausibly be constructed by modern semiconductor nano-fabrication technology and could offer a path toward chip-sized scalable quantum repeaters and quantum computers. This article reviews the recent experimental developments in optical control of single quantum dot spins for quantum information processing. We highlight demonstrations of a complete set of all-optical single-qubit operations on a single quantum dot spin: initialization, an arbitrary SU(2) gate, and measurement. We review the decoherence and dephasing mechanisms due to hyperfine interaction with the nuclear-spin bath, and show how the single-qubit operations can be combined to perform spin echo sequences that extend the qubit decoherence from a few nanoseconds to several microseconds, more than 5 orders of magnitude longer than the single-qubit gate time. Two-qubit coupling is discussed, both within a single chip by means of exchange coupling of nearby spins and optically induced geometric phases, as well as over longer-distances. Long-distance spin-spin entanglement can be generated if each spin can emit a photon that is entangled with the spin, and these photons are then interfered. We review recent work demonstrating entanglement between a stationary spin qubit and a flying photonic qubit. These experiments utilize the polarization- and frequency-dependent spontaneous emission from the lowest charged exciton state to single spin Zeeman sublevels.

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps.

PubMed

Wang, Jimin

2017-06-01

Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.

Quantum and classical dissipation of charged particles

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

Ibarra-Sierra, V.G.; Anzaldo-Meneses, A.; Cardoso, J.L.

2013-08-15

A Hamiltonian approach is presented to study the two dimensional motion of damped electric charges in time dependent electromagnetic fields. The classical and the corresponding quantum mechanical problems are solved for particular cases using canonical transformations applied to Hamiltonians for a particle with variable mass. Green’s function is constructed and, from it, the motion of a Gaussian wave packet is studied in detail. -- Highlights: •Hamiltonian of a damped charged particle in time dependent electromagnetic fields. •Exact Green’s function of a charged particle in time dependent electromagnetic fields. •Time evolution of a Gaussian wave packet of a damped charged particle.more » •Classical and quantum dynamics of a damped electric charge.« less

Thermodynamics and Hawking radiation of five-dimensional rotating charged Goedel black holes

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

Wu Shuangqing; Peng Junjin; College of Science, Wuhan Textile University, Wuhan, Hubei 430074

2011-02-15

We study the thermodynamics of Goedel-type rotating charged black holes in five-dimensional minimal supergravity. These black holes exhibit some peculiar features such as the presence of closed timelike curves and the absence of a globally spatial-like Cauchy surface. We explicitly compute their energies, angular momenta, and electric charges that are consistent with the first law of thermodynamics. Besides, we extend the covariant anomaly cancellation method, as well as the approach of the effective action, to derive their Hawking fluxes. Both the methods of the anomaly cancellation and the effective action give the same Hawking fluxes as those from the Planckmore » distribution for blackbody radiation in the background of the charged rotating Goedel black holes. Our results further support that Hawking radiation is a quantum phenomenon arising at the event horizon.« less

Production and Detection of Spin-Entangled Electrons in Mesoscopic Conductors

NASA Astrophysics Data System (ADS)

Burkard, Guido

2006-03-01

Electron spins are an extremely versatile form of quantum bits. When localized in quantum dots, they can form a register for quantum computation. Moreover, being attached to a charge in a mesoscopic conductor allows the electron spin to play the role of a mobile carrier of quantum information similarly to photons in optical quantum communication. Since entanglement is a basic resource in quantum communication, the production and detection of spin-entangled Einstein-Podolsky-Rosen (EPR) pairs of electrons are of great interest. Besides the practical importance, it is of fundamental interest to test quantum non-locality for electrons. I review the theoretical schemes for the entanglement production in superconductor-normal junctions [1] and other systems. The electron spin entanglement can be detected and quantified from measurements of the fluctuations (shot noise) of the charge current after the electrons have passed through an electronic beam splitter [2,3]. This two-particle interference effect is related to the Hanbury-Brown and Twiss experiment and leads to a doubling of the shot noise SI=<δI δI>φ=0 for spin-entangled states, allowing their differentiation from unentangled pairs. I report on the role of spin-orbit coupling (Rashba and Dresselhaus) in a complete characterization of the spin entanglement [4]. Finally, I address the effects of a discrete level spectrum in the mesoscopic leads and of backscattering and decoherence.[1] P. Recher, E. V. Sukhorukov, D. Loss, Phys. Rev. B 63, 165314 (2001)[2] G. Burkard, D. Loss, E. V. Sukhorukov, Phys. Rev. B 61, R16303 (2000)[3] G. Burkard and D. Loss, Phys. Rev. Lett.91, 087903 (2003)[4] J. C. Egues, G. Burkard, D. Saraga, J. Schliemann, D. Loss, cond-mat/0509038, to appear in Phys.Rev.B (2005).

Two-step entanglement concentration for arbitrary electronic cluster state

NASA Astrophysics Data System (ADS)

Zhao, Sheng-Yang; Liu, Jiong; Zhou, Lan; Sheng, Yu-Bo

2013-12-01

We present an efficient protocol for concentrating an arbitrary four-electron less-entangled cluster state into a maximally entangled cluster state. As a two-step entanglement concentration protocol (ECP), it only needs one pair of less-entangled cluster state, which makes this ECP more economical. With the help of electronic polarization beam splitter (PBS) and the charge detection, the whole concentration process is essentially the quantum nondemolition (QND) measurement. Therefore, the concentrated maximally entangled state can be remained for further application. Moreover, the discarded terms in some traditional ECPs can be reused to obtain a high success probability. It is feasible and useful in current one-way quantum computation.

Ab initio theory of spin-orbit coupling for quantum bits in diamond exhibiting dynamic Jahn-Teller effect

NASA Astrophysics Data System (ADS)

Gali, Adam; Thiering, Gergő

Dopants in solids are promising candidates for implementations of quantum bits for quantum computing. In particular, the high-spin negatively charged nitrogen-vacancy defect (NV) in diamond has become a leading contender in solid-state quantum information processing. The initialization and readout of the spin is based on the spin-selective decay of the photo-excited electron to the ground state which is mediated by spin-orbit coupling between excited states states and phonons. Generally, the spin-orbit coupling plays a crucial role in the optical spinpolarization and readout of NV quantum bit (qubit) and alike. Strong electron-phonon coupling in dynamic Jahn-Teller (DJT) systems can substantially influence the effective strength of spin-orbit coupling. Here we show by ab initio supercell density functional theory (DFT) calculations that the intrinsic spin-orbit coupling is strongly damped by DJT effect in the triplet excited state that has a consequence on the rate of non-radiative decay. This theory is applied to the ground state of silicon-vacancy (SiV) and germanium-vacancy (GeV) centers in their negatively charged state that can also act like qubits. We show that the intrinsic spin-orbit coupling in SiV and GeV centers is in the 100 GHz region, in contrast to the NV center of 10 GHz region. Our results provide deep insight in the nature of SiV and GeV qubits in diamond. EU FP7 DIADEMS project (Contract No. 611143).

Suppression of low-frequency charge noise in gates-defined GaAs quantum dots

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

You, Jie; Li, Hai-Ou, E-mail: haiouli@ustc.edu.cn, E-mail: gpguo@ustc.edu.cn; Wang, Ke

To reduce the charge noise of a modulation-doped GaAs/AlGaAs quantum dot, we have fabricated shallow-etched GaAs/AlGaAs quantum dots using the wet-etching method to study the effects of two-dimensional electron gas (2DEG) underneath the metallic gates. The low-frequency 1/f noise in the Coulomb blockade region of the shallow-etched quantum dot is compared with a non-etched quantum dot on the same wafer. The average values of the gate noise are approximately 0.5 μeV in the shallow-etched quantum dot and 3 μeV in the regular quantum dot. Our results show the quantum dot low-frequency charge noise can be suppressed by the removal ofmore » the 2DEG underneath the metallic gates, which provides an architecture for noise reduction.« less

Revealing missing charges with generalised quantum fluctuation relations.

PubMed

Mur-Petit, J; Relaño, A; Molina, R A; Jaksch, D

2018-05-22

The non-equilibrium dynamics of quantum many-body systems is one of the most fascinating problems in physics. Open questions range from how they relax to equilibrium to how to extract useful work from them. A critical point lies in assessing whether a system has conserved quantities (or 'charges'), as these can drastically influence its dynamics. Here we propose a general protocol to reveal the existence of charges based on a set of exact relations between out-of-equilibrium fluctuations and equilibrium properties of a quantum system. We apply these generalised quantum fluctuation relations to a driven quantum simulator, demonstrating their relevance to obtain unbiased temperature estimates from non-equilibrium measurements. Our findings will help guide research on the interplay of quantum and thermal fluctuations in quantum simulation, in studying the transition from integrability to chaos and in the design of new quantum devices.

High charge-carrier mobility enables exploitation of carrier multiplication in quantum-dot films

PubMed Central

Sandeep, C. S. Suchand; Cate, Sybren ten; Schins, Juleon M.; Savenije, Tom J.; Liu, Yao; Law, Matt; Kinge, Sachin; Houtepen, Arjan J.; Siebbeles, Laurens D. A.

2013-01-01

Carrier multiplication, the generation of multiple electron–hole pairs by a single photon, is of great interest for solar cells as it may enhance their photocurrent. This process has been shown to occur efficiently in colloidal quantum dots, however, harvesting of the generated multiple charges has proved difficult. Here we show that by tuning the charge-carrier mobility in quantum-dot films, carrier multiplication can be optimized and may show an efficiency as high as in colloidal dispersion. Our results are explained quantitatively by the competition between dissociation of multiple electron–hole pairs and Auger recombination. Above a mobility of ~1 cm2 V−1 s−1, all charges escape Auger recombination and are quantitatively converted to free charges, offering the prospect of cheap quantum-dot solar cells with efficiencies in excess of the Shockley–Queisser limit. In addition, we show that the threshold energy for carrier multiplication is reduced to twice the band gap of the quantum dots. PMID:23974282

Local Thermometry of Neutral Modes on the Quantum Hall Edge

NASA Astrophysics Data System (ADS)

Hart, Sean; Venkatachalam, Vivek; Pfeiffer, Loren; West, Ken; Yacoby, Amir

2012-02-01

A system of electrons in two dimensions and strong magnetic fields can be tuned to create a gapped 2D system with one dimensional channels along the edge. Interactions among these edge modes can lead to independent transport of charge and heat, even in opposite directions. Measuring the chirality and transport properties of these charge and heat modes can reveal otherwise hidden structure in the edge. Here, we heat the outer edge of such a quantum Hall system using a quantum point contact. By placing quantum dots upstream and downstream along the edge of the heater, we can measure both the chemical potential and temperature of that edge to study charge and heat transport, respectively. We find that charge is transported exclusively downstream, but heat can be transported upstream when the edge has additional structure related to fractional quantum Hall physics.

Building better water models using the shape of the charge distribution of a water molecule

NASA Astrophysics Data System (ADS)

Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2017-11-01

The unique properties of liquid water apparently arise from more than just the tetrahedral bond angle between the nuclei of a water molecule since simple three-site models of water are poor at mimicking these properties in computer simulations. Four- and five-site models add partial charges on dummy sites and are better at modeling these properties, which suggests that the shape of charge distribution is important. Since a multipole expansion of the electrostatic potential describes a charge distribution in an orthogonal basis set that is exact in the limit of infinite order, multipoles may be an even better way to model the charge distribution. In particular, molecular multipoles up to the octupole centered on the oxygen appear to describe the electrostatic potential from electronic structure calculations better than four- and five-site models, and molecular multipole models give better agreement with the temperature and pressure dependence of many liquid state properties of water while retaining the computational efficiency of three-site models. Here, the influence of the shape of the molecular charge distribution on liquid state properties is examined by correlating multipoles of non-polarizable water models with their liquid state properties in computer simulations. This will aid in the development of accurate water models for classical simulations as well as in determining the accuracy needed in quantum mechanical/molecular mechanical studies and ab initio molecular dynamics simulations of water. More fundamentally, this will lead to a greater understanding of how the charge distribution of a water molecule leads to the unique properties of liquid water. In particular, these studies indicate that p-orbital charge out of the molecular plane is important.

IBIC characterisation of novel detectors for single atom doping of quantum computer devices

NASA Astrophysics Data System (ADS)

Yang, Changyi; Jamieson, David N.; Pakes, Chris I.; George, Damien P.; Hearne, Sean M.; Dzurak, Andrew S.; Gauja, Eric; Stanley, F.; Clark, R. G.

2003-09-01

Single ion implantation and online detection is highly desirable for the emerging application, in which single 31P ions need to be inserted in prefabricated silicon cells to construct solid-state quantum bits (qubits). In order to fabricate qubit arrays, we have developed novel detectors that employ detector electrodes adjacent to the prefabricated cells that can detect single keV ion strikes appropriate for the fabrication of shallow phosphorus arrays. The method utilises a high purity silicon substrate with very high resistivity, a thin SiO 2 surface layer, nanometer masks for the lateral positioning single phosphorus implantation, biased electrodes applied to the surface of the silicon and sensitive electronics that can detect the charge transient from single keV ion strikes. A TCAD (Technology Computer Aided Design) software package was applied in the optimisation of the device design and simulation of the detector performance. Here we show the characterisation of these detectors using ion beam induced charge (IBIC) with a focused 2 MeV He ions in a nuclear microprobe. The IBIC imaging method in a nuclear microprobe allowed us to measure the dead-layer thickness of the detector structure (required to be very thin for successful detection of keV ions), and the spatial distribution of the charge collection efficiency around the entire region of the detector. We show that our detectors have near 100% charge collection efficiency for MeV ions, extremely thin dead-layer thickness (about 7 nm) and a wide active region extending laterally from the electrodes (10-20 μm) where qubit arrays can be constructed. We demonstrate that the device can be successfully applied in the detection of keV ionisation energy from single events of keV X-rays and keV 31P ions.

CNOT sequences for heterogeneous spin qubit architectures in a noisy environment

NASA Astrophysics Data System (ADS)

Ferraro, Elena; Fanciulli, Marco; de Michielis, Marco

Explicit CNOT gate sequences for two-qubits mixed architectures are presented in view of applications for large-scale quantum computation. Different kinds of coded spin qubits are combined allowing indeed the favorable physical properties of each to be employed. The building blocks for such composite systems are qubit architectures based on the electronic spin in electrostatically defined semiconductor quantum dots. They are the single quantum dot spin qubit, the double quantum dot singlet-triplet qubit and the double quantum dot hybrid qubit. The effective Hamiltonian models expressed by only exchange interactions between pair of electrons are exploited in different geometrical configurations. A numerical genetic algorithm that takes into account the realistic physical parameters involved is adopted. Gate operations are addressed by modulating the tunneling barriers and the energy offsets between different couple of quantum dots. Gate infidelities are calculated considering limitations due to unideal control of gate sequence pulses, hyperfine interaction and unwanted charge coupling. Second affiliation: Dipartimento di Scienza dei Materiali, University of Milano Bicocca, Via R. Cozzi, 55, 20126 Milano, Italy.

Hybrid quantum systems with trapped charged particles

NASA Astrophysics Data System (ADS)

Kotler, Shlomi; Simmonds, Raymond W.; Leibfried, Dietrich; Wineland, David J.

2017-02-01

Trapped charged particles have been at the forefront of quantum information processing (QIP) for a few decades now, with deterministic two-qubit logic gates reaching record fidelities of 99.9 % and single-qubit operations of much higher fidelity. In a hybrid system involving trapped charges, quantum degrees of freedom of macroscopic objects such as bulk acoustic resonators, superconducting circuits, or nanomechanical membranes, couple to the trapped charges and ideally inherit the coherent properties of the charges. The hybrid system therefore implements a "quantum transducer," where the quantum reality (i.e., superpositions and entanglement) of small objects is extended to include the larger object. Although a hybrid quantum system with trapped charges could be valuable both for fundamental research and for QIP applications, no such system exists today. Here we study theoretically the possibilities of coupling the quantum-mechanical motion of a trapped charged particle (e.g., an ion or electron) to the quantum degrees of freedom of superconducting devices, nanomechanical resonators, and quartz bulk acoustic wave resonators. For each case, we estimate the coupling rate between the charged particle and its macroscopic counterpart and compare it to the decoherence rate, i.e., the rate at which quantum superposition decays. A hybrid system can only be considered quantum if the coupling rate significantly exceeds all decoherence rates. Our approach is to examine specific examples by using parameters that are experimentally attainable in the foreseeable future. We conclude that hybrid quantum systems involving a single atomic ion are unfavorable compared with the use of a single electron because the coupling rates between the ion and its counterpart are slower than the expected decoherence rates. A system based on trapped electrons, on the other hand, might have coupling rates that significantly exceed decoherence rates. Moreover, it might have appealing properties such as fast entangling gates, long coherence, and flexible topology that is fully electronic in nature. Realizing such a system, however, is technologically challenging because it requires accommodating both a trapping technology and superconducting circuitry in a compatible manner. We review some of the challenges involved, such as the required trap parameters, electron sources, electrical circuitry, and cooling schemes in order to promote further investigations towards the realization of such a hybrid system.

Charge-state dynamics in electrostatic force spectroscopy

NASA Astrophysics Data System (ADS)

Ondráček, Martin; Hapala, Prokop; Jelínek, Pavel

2016-07-01

We present a numerical model that allows us to study the response of an oscillating probe in electrostatic force spectroscopy to charge switching in quantum dots at various time scales. The model provides more insight into the behavior of frequency shift and dissipated energy under different scanning conditions when measuring a temporarily charged quantum dot on a surface. Namely, we analyze the dependence of the frequency shift, the dissipated energy, and their fluctuations on the resonance frequency of the tip and on the electron tunneling rates across the tip-quantum dot and quantum dot-sample junctions. We discuss two complementary approaches to simulating the charge dynamics, a stochastic and a deterministic one. In addition, we derive analytic formulas valid for small amplitudes, describing relations between the frequency shift, dissipated energy, and the characteristic rates driving the charging and discharging processes.

Universal charge relaxation resistance and electrochemical capacitance suppression in an interacting coherent capacitor

NASA Astrophysics Data System (ADS)

Liu, Wei; Guo, Huazhong; He, Jianhong; Gao, Jie

2018-05-01

We have measured the dynamic admittance of an interacting coherent capacitor in the quantum Hall regime. Our experiments demonstrate that, in the fully coherent regime, the charge relaxation resistance is universal and independent of the transmission even in the presence of strong charge interactions. Conversely, we observe strong suppression of the electrochemical capacitance, which is related to the density of states of the charge excitations due to strong interactions. Our experiments form the building blocks for the realization of electron quantum optics experiments with strong charge interactions, and they should prove useful for quantum bits in interacting ballistic conductors.

Hybrid Quantum Systems with Trapped Charged Particles

NASA Astrophysics Data System (ADS)

Kotler, Shlomi; Leibfried, Dietrich; Simmonds, Raymond; Wineland, Dave

We will review a joint effort by the Ion Storage Group and the Advanced Microwave Photonics Group at NIST (Boulder, CO) to design a hybrid system that interfaces charged particles with macroscopic high-Q resonators. We specifically consider coupling trapped charges to superconducting LC resonators, the mechanical modes of Silicon-Nitride membranes, and piezo-electric materials. We aim to achieve the strong coupling regime, where a single quantum of motion of the trapped charge can be coherently exchanged with harmonic motion of the macroscopic entity (electrical and/or mechanical). These kind of devices could potentially take advantage of both macroscopic control techniques and the long quantum coherence of its trapped charged particles.

Exciton shelves for charge and energy transport in third-generation quantum-dot devices

NASA Astrophysics Data System (ADS)

Goodman, Samuel; Singh, Vivek; Noh, Hyunwoo; Casamada, Josep; Chatterjee, Anushree; Cha, Jennifer; Nagpal, Prashant

2014-03-01

Quantum dots are semiconductor nanocrystallites with size-dependent quantum-confined energy levels. While they have been intensively investigated to utilize hot-carriers for photovoltaic applications, to bridge the mismatch between incident solar photons and finite bandgap of semiconductor photocells, efficient charge or exciton transport in quantum-dot films has proven challenging. Here we show development of new coupled conjugated molecular wires with ``exciton shelves'', or different energy levels, matched with the multiple energy levels of quantum dots. Using single nanoparticle and ensemble device measurements we show successful extraction and transport of both bandedge and high-energy charge carriers, and energy transport of excitons. We demonstrate using measurements of electronic density of states, that careful matching of energy states of quantum-dot with molecular wires is important, and any mismatch can generate midgap states leading to charge recombination and reduced efficiency. Therefore, these exciton-shelves and quantum dots can lead to development of next-generation photovoltaic and photodetection devices using simultaneous transport of bandedge and hot-carriers or energy transport of excitons in these nanostructured solution-processed films.

Ultrafast universal quantum control of a quantum-dot charge qubit using Landau–Zener–Stückelberg interference

PubMed Central

Cao, Gang; Li, Hai-Ou; Tu, Tao; Wang, Li; Zhou, Cheng; Xiao, Ming; Guo, Guang-Can; Jiang, Hong-Wen; Guo, Guo-Ping

2013-01-01

A basic requirement for quantum information processing is the ability to universally control the state of a single qubit on timescales much shorter than the coherence time. Although ultrafast optical control of a single spin has been achieved in quantum dots, scaling up such methods remains a challenge. Here we demonstrate complete control of the quantum-dot charge qubit on the picosecond scale, orders of magnitude faster than the previously measured electrically controlled charge- or spin-based qubits. We observe tunable qubit dynamics in a charge-stability diagram, in a time domain, and in a pulse amplitude space of the driven pulse. The observations are well described by Landau–Zener–Stückelberg interference. These results establish the feasibility of a full set of all-electrical single-qubit operations. Although our experiment is carried out in a solid-state architecture, the technique is independent of the physical encoding of the quantum information and has the potential for wider applications. PMID:23360992

Properties of quasiparticles in Luttinger liquid

NASA Astrophysics Data System (ADS)

Koutouza, Andrei Boris

In this dissertation we first explain why the Fermi liquid theory breaks down in one dimension and introduce the concept of Luttinger Liquid and the idea of bozonization. In the second part, we study the tunneling through an impurity in a quantum wire with arbitrary Luttinger interaction parameter. By combining the integrable approach, developed in the case of quantum Hall edge states, with the introduction of radiative boundary conditions to describe the adiabatic coupling to the reservoirs, we are able to obtain the exact equilibrium and non-equilibrium current. One of the most striking features observed is the appearance of negative differential conductances out of equilibrium in the strongly interacting regime g < 0.2. In spite of the various charging effects, a remarkable form of duality is still observed. In the third part, the tunneling between edge states in the Fractional Quantum Hall Effect is studied and the shot noise is computed to determine the charge of the carriers in the system. We show that the inclusion of irrelevant terms in the Hamiltonian, describing tunneling between edge states in the fractional quantum Hall effect affect crucially the determination of charge through shot noise measurements. We show, for instance, that certain combinations of relevant and irrelevant terms can lead to an effective measured charge e in the strong backscattering limit and an effective measured charge e in the weak backscattering limit, in sharp contrast with standard perturbative expectations. This provides a possible scenario to explain the experimental observations by Heiblum et al. [35], which are so far not understood. And finally, the scattering amplitudes at a point contact between a Fermi liquid and a Luttinger liquid will be considered, and calculated in the certain cases, using the form-factors technique. These include the reflection and transmission amplitudes at a point contact between a Fermi liquid and a g = 1/3 Luttinger liquid for the processes 2e → 2e, and e → e. These results are obtained in closed form, and give rise to rather simple expressions for the probabilities of the most basic processes of non-Fermi liquid physics at these special values of the couplings.

On contribution of known atomic partial charges of protein backbone in electrostatic potential density maps

PubMed Central

2017-01-01

Abstract Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point‐field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge‐fitting procedures from theoretical ESP density obtained from condensed‐state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. PMID:28370507

Electrochemical capacitance modulation in an interacting mesoscopic capacitor induced by internal charge transfer

NASA Astrophysics Data System (ADS)

Liu, Wei; He, Jianhong; Guo, Huazhong; Gao, Jie

2018-04-01

We report experiments on the dynamic response of an interacting mesoscopic capacitor consisting of a quantum dot with two confined spin-split levels of the lowest Landau level. In high magnetic fields, states inside the dot are regulated by a mixture of Coulomb interaction and Landau-level quantization, and electrons distribute on two spatially separated regions. Quantum point contact voltage and magnetic field are employed to manipulate the number and distribution of electrons inside the quantum dot. We find that the periodicity of the electrochemical capacitance oscillations is dominated by the charging energy, and their amplitudes, due to internal charge transfer and strong internal capacitive coupling, show rich variations of modulations. Magnetocapacitance displays a sawtoothlike manner and may differ in tooth directions for different voltages, which, we demonstrate, result from a sawtoothlike electrochemical potential change induced by internal charge transfer and field-sensitive electrostatic potential. We further build a charge stability diagram, which, together with all other capacitance properties, is consistently interpreted in terms of a double-dot model. The demonstrated technique is of interest as a tool for fast and sensitive charge state readout of a double-quantum-dot qubit in the gigahertz frequency quantum electronics.

Using Quasiparticle Poisoning To Detect Photons

NASA Technical Reports Server (NTRS)

Echternach, Pierre; Day, Peter

2006-01-01

According to a proposal, a phenomenon associated with excitation of quasiparticles in certain superconducting quantum devices would be exploited as a means of detecting photons with exquisite sensitivity. The phenomenon could also be exploited to perform medium-resolution spectroscopy. The proposal was inspired by the observation that Coulomb blockade devices upon which some quantum logic gates are based are extremely sensitive to quasiparticles excited above the superconducting gaps in their leads. The presence of quasiparticles in the leads can be easily detected via the charge states. If quasiparticles could be generated in the leads by absorption of photons, then the devices could be used as very sensitive detectors of electromagnetic radiation over the spectral range from x-rays to submillimeter waves. The devices in question are single-Cooper-pair boxes (SCBs), which are mesoscopic superconducting devices developed for quantum computing. An SCB consists of a small superconducting island connected to a reservoir via a small tunnel junction and connected to a voltage source through a gate capacitor. An SCB is an artificial two-level quantum system, the Hamiltonian of which can be controlled by the gate voltage. One measures the expected value of the charge of the eigenvectors of this quantum system by use of a radio-frequency single-electron transistor. A plot of this expected value of charge as a function of gate voltage resembles a staircase that, in the ideal case, consists of steps of height 2 e (where e is the charge of one electron). Experiments have shown that depending on the parameters of the device, quasiparticles in the form of "broken" Cooper pairs present in the reservoir can tunnel to the island, giving rise to steps of 1 e. This effect is sometimes called "poisoning." Simulations have shown that an extremely small average number of quasiparticles can generate a 1-e periodic signal. In a device according to the proposal, this poisoning would be turned to advantage. Depending on the wavelength, an antenna or other component would be used to couple radiation into the reservoir, wherein the absorption of photons would break Cooper pairs, thereby creating quasiparticles that, in turn, would tunnel to the island, creating a 1-e signal. On the basis of conservative estimates of device parameters derived from experimental data and computational simulations that fit the data, it has been estimated that the noise equivalent power of a device according to the proposal could be as low as 6 10(exp -22) W/Hz(exp 1/2). It has also been estimated that the spectroscopic resolution (photon energy divided by increment of photon energy) of such a device in visible light would exceed 100.

A multi-pathway model for photosynthetic reaction center

NASA Astrophysics Data System (ADS)

Qin, M.; Shen, H. Z.; Yi, X. X.

2016-03-01

Charge separation occurs in a pair of tightly coupled chlorophylls at the heart of photosynthetic reaction centers of both plants and bacteria. Recently it has been shown that quantum coherence can, in principle, enhance the efficiency of a solar cell, working like a quantum heat engine. Here, we propose a biological quantum heat engine (BQHE) motivated by Photosystem II reaction center (PSII RC) to describe the charge separation. Our model mainly considers two charge-separation pathways which is more than that typically considered in the published literature. We explore how these cross-couplings increase the current and power of the charge separation and discuss the effects of multiple pathways in terms of current and power. The robustness of the BQHE against the charge recombination in natural PSII RC and dephasing induced by environments is also explored, and extension from two pathways to multiple pathways is made. These results suggest that noise-induced quantum coherence helps to suppress the influence of acceptor-to-donor charge recombination, and besides, nature-mimicking architectures with engineered multiple pathways for charge separations might be better for artificial solar energy devices considering the influence of environments.

Quasinormal Modes of Charged Dilaton Black Holes and Their Entropy Spectra

NASA Astrophysics Data System (ADS)

Sakalli, I.

2013-08-01

In this study, we employ the scalar perturbations of the charged dilaton black hole (CDBH) found by Chan, Horne and Mann (CHM), and described with an action which emerges in the low-energy limit of the string theory. A CDBH is neither asymptotically flat (AF) nor non-asymptotically flat (NAF) spacetime. Depending on the value of its dilaton parameter a, it has both Schwarzschild and linear dilaton black hole (LDBH) limits. We compute the complex frequencies of the quasinormal modes (QNMs) of the CDBH by considering small perturbations around its horizon. By using the highly damped QNM in the process prescribed by Maggiore, we obtain the quantum entropy and area spectra of these black holes (BHs). Although the QNM frequencies are tuned by a, we show that the quantum spectra do not depend on a, and they are equally spaced. On the other hand, the obtained value of undetermined dimensionless constant ɛ is the double of Bekenstein's result. The possible reason of this discrepancy is also discussed.

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

NASA Astrophysics Data System (ADS)

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel; Cohen, Guy

2018-03-01

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n -electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events.

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

DOE PAGES

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel; ...

2018-03-06

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n-electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events

NiO: correlated band structure of a charge-transfer insulator.

PubMed

Kunes, J; Anisimov, V I; Skornyakov, S L; Lukoyanov, A V; Vollhardt, D

2007-10-12

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

Numerically exact full counting statistics of the nonequilibrium Anderson impurity model

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

Ridley, Michael; Singh, Viveka N.; Gull, Emanuel

The time-dependent full counting statistics of charge transport through an interacting quantum junction is evaluated from its generating function, controllably computed with the inchworm Monte Carlo method. Exact noninteracting results are reproduced; then, we continue to explore the effect of electron-electron interactions on the time-dependent charge cumulants, first-passage time distributions, and n-electron transfer distributions. We observe a crossover in the noise from Coulomb blockade to Kondo-dominated physics as the temperature is decreased. In addition, we uncover long-tailed spin distributions in the Kondo regime and analyze queuing behavior caused by correlations between single-electron transfer events

Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

NASA Astrophysics Data System (ADS)

Pogosov, V. V.; Reva, V. I.

2018-04-01

Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

Quantum phases for a charged particle and electric/magnetic dipole in an electromagnetic field

NASA Astrophysics Data System (ADS)

Kholmetskii, Alexander; Yarman, Tolga

2017-11-01

We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic field must be composed from more fundamental quantum phases emerging for moving elementary charges. Using this idea, we have found two new fundamental quantum phases, next to the known magnetic and electric Aharonov-Bohm phases, and discuss their general properties and physical meaning.

Noncommutative Jackiw-Pi model: One-loop renormalization

NASA Astrophysics Data System (ADS)

Bufalo, R.; Ghasemkhani, M.; Alipour, M.

2018-06-01

In this paper, we study the quantum behavior of the noncommutative Jackiw-Pi model. After establishing the Becchi-Rouet-Store-Tyutin (BRST) invariant action, the perturbative renormalizability is discussed, allowing us to introduce the renormalized mass and gauge coupling. We then proceed to compute the one-loop correction to the basic 1PI functions, necessary to determine the renormalized parameters (mass and charge), next we discuss the physical behavior of these parameters.

Quantum dot ternary-valued full-adder: Logic synthesis by a multiobjective design optimization based on a genetic algorithm

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

Klymenko, M. V.; Remacle, F., E-mail: fremacle@ulg.ac.be

2014-10-28

A methodology is proposed for designing a low-energy consuming ternary-valued full adder based on a quantum dot (QD) electrostatically coupled with a single electron transistor operating as a charge sensor. The methodology is based on design optimization: the values of the physical parameters of the system required for implementing the logic operations are optimized using a multiobjective genetic algorithm. The searching space is determined by elements of the capacitance matrix describing the electrostatic couplings in the entire device. The objective functions are defined as the maximal absolute error over actual device logic outputs relative to the ideal truth tables formore » the sum and the carry-out in base 3. The logic units are implemented on the same device: a single dual-gate quantum dot and a charge sensor. Their physical parameters are optimized to compute either the sum or the carry out outputs and are compatible with current experimental capabilities. The outputs are encoded in the value of the electric current passing through the charge sensor, while the logic inputs are supplied by the voltage levels on the two gate electrodes attached to the QD. The complex logic ternary operations are directly implemented on an extremely simple device, characterized by small sizes and low-energy consumption compared to devices based on switching single-electron transistors. The design methodology is general and provides a rational approach for realizing non-switching logic operations on QD devices.« less

Charge transport model in nanodielectric composites based on quantum tunneling mechanism and dual-level traps

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

Li, Guochang; Chen, George, E-mail: gc@ecs.soton.ac.uk, E-mail: sli@mail.xjtu.edu.cn; School of Electronic and Computer Science, University of Southampton, Southampton SO17 1BJ

Charge transport properties in nanodielectrics present different tendencies for different loading concentrations. The exact mechanisms that are responsible for charge transport in nanodielectrics are not detailed, especially for high loading concentration. A charge transport model in nanodielectrics has been proposed based on quantum tunneling mechanism and dual-level traps. In the model, the thermally assisted hopping (TAH) process for the shallow traps and the tunnelling process for the deep traps are considered. For different loading concentrations, the dominant charge transport mechanisms are different. The quantum tunneling mechanism plays a major role in determining the charge conduction in nanodielectrics with high loadingmore » concentrations. While for low loading concentrations, the thermal hopping mechanism will dominate the charge conduction process. The model can explain the observed conductivity property in nanodielectrics with different loading concentrations.« less

Conformal field algebras with quantum symmetry from the theory of superselection sectors

NASA Astrophysics Data System (ADS)

Mack, Gerhard; Schomerus, Volker

1990-11-01

According to the theory of superselection sectors of Doplicher, Haag, and Roberts, field operators which make transitions between different superselection sectors—i.e. different irreducible representations of the observable algebra—are to be constructed by adjoining localized endomorphisms to the algebra of local observables. We find the relevant endomorphisms of the chiral algebra of observables in the minimal conformal model with central charge c=1/2 (Ising model). We show by explicit and elementary construction how they determine a representation of the braid group B ∞ which is associated with a Temperley-Lieb-Jones algebra. We recover fusion rules, and compute the quantum dimensions of the superselection sectors. We exhibit a field algebra which is quantum group covariant and acts in the Hilbert space of physical states. It obeys local braid relations in an appropriate weak sense.

Intersubband Transitions in InAs/AlSb Quantum Wells

NASA Technical Reports Server (NTRS)

Li, J.; Koloklov, K.; Ning, C. Z.; Larraber, D. C.; Khodaparast, G. A.; Kono, J.; Ueda, K.; Nakajima, Y.; Sasa, S.; Inoue, M.

2003-01-01

We have studied intersubband transitions in InAs/AlSb quantum wells experimentally and theoretically. Experimentally, we performed polarization-resolved infrared absorption spectroscopy to measure intersubband absorption peak frequencies and linewidths as functions of temperature (from 4 K to room temperature) and quantum well width (from a few nm to 10 nm). To understand experimental results, we performed a self-consistent 8-band k-p band-structure calculation including spatial charge separation. Based on the calculated band structure, we developed a set of density matrix equations to compute TE and TM optical transitions self-consistently, including both interband and intersubband channels. This density matrix formalism is also ideal for the inclusion of various many-body effects, which are known to be important for intersubband transitions. Detailed comparison between experimental data and theoretical simulations is presented.

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement.

PubMed

Cao, Lili; Caldararu, Octav; Ryde, Ulf

2017-09-07

Nitrogenase is the only enzyme that can break the triple bond in N 2 to form two molecules of ammonia. The enzyme has been thoroughly studied with both experimental and computational methods, but there is still no consensus regarding the atomic details of the reaction mechanism. In the most common form, the active site is a MoFe 7 S 9 C(homocitrate) cluster. The homocitrate ligand contains one alcohol and three carboxylate groups. In water solution, the triply deprotonated form dominates, but because the alcohol (and one of the carboxylate groups) coordinate to the Mo ion, this may change in the enzyme. We have performed a series of computational calculations with molecular dynamics (MD), quantum mechanical (QM) cluster, combined QM and molecular mechanics (QM/MM), QM/MM with Poisson-Boltzmann and surface area solvation, QM/MM thermodynamic cycle perturbations, and quantum refinement methods to settle the most probable protonation state of the homocitrate ligand in nitrogenase. The results quite conclusively point out a triply deprotonated form (net charge -3) with a proton shared between the alcohol and one of the carboxylate groups as the most stable at pH 7. Moreover, we have studied eight ionizable protein residues close to the active site with MD simulations and determined the most likely protonation states.

Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.

PubMed

Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J

2016-03-21

We report a combined computational and experimental study to investigate the UV/vis spectra of 2,6-bis(5,6-dialkyl-1,2,4-triazin-3-yl)pyridine (BTP) ligands in solution. In order to study molecules in solution using theoretical methods, force-field parameters for the ligand-water interaction are adjusted to ab initio quantum chemical calculations. Based on these parameters, molecular dynamics (MD) simulations are carried out from which snapshots are extracted as input to quantum chemical excitation-energy calculations to obtain UV/vis spectra of BTP ligands in solution using time-dependent density functional theory (TDDFT) employing the Tamm-Dancoff approximation (TDA). The range-separated CAM-B3LYP functional is used to avoid large errors for charge-transfer states occurring in the electronic spectra. In order to study environment effects with theoretical methods, the frozen-density embedding scheme is applied. This computational procedure allows to obtain electronic spectra calculated at the (range-separated) DFT level of theory in solution, revealing solvatochromic shifts upon solvation of up to about 0.6 eV. Comparison to experimental data shows a significantly improved agreement compared to vacuum calculations and enables the analysis of relevant excitations for the line shape in solution.

On the Origin of Charge Order in RuCl3

NASA Astrophysics Data System (ADS)

Berlijn, Tom

RuCl3 has been proposed to be a spin-orbit assisted Mott insulator close to the Kitaev-spin-liquid ground state, an exotic state of matter that could protect information in quantum computers. Recent STM experiments [M. Ziatdinov et al, Nature Communications (in press)] however, show the presence of a puzzling short-range charge order in this quasi two dimensional material. Understanding the nature of this charge order may provide a pathway towards tuning RuCl3 into the Kitaev-spin-liquid ground state. Based on first principles calculations I investigate the possibility that the observed charge order is caused by a combination of short-range magnetic correlations and strong spin-orbit coupling. From a general perspective such a mechanism could offer the exciting possibility of probing local magnetic correlations with standard STM. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division.

Semiclassics, Goldstone bosons and CFT data

NASA Astrophysics Data System (ADS)

Monin, A.; Pirtskhalava, D.; Rattazzi, R.; Seibold, F. K.

2017-06-01

Hellerman et al. (arXiv:1505.01537) have shown that in a generic CFT the spectrum of operators carrying a large U(1) charge can be analyzed semiclassically in an expansion in inverse powers of the charge. The key is the operator state correspondence by which such operators are associated with a finite density superfluid phase for the theory quantized on the cylinder. The dynamics is dominated by the corresponding Goldstone hydrodynamic mode and the derivative expansion coincides with the inverse charge expansion. We illustrate and further clarify this situation by first considering simple quantum mechanical analogues. We then systematize the approach by employing the coset construction for non-linearly realized space-time symmetries. Focussing on CFT3 we illustrate the case of higher rank and non-abelian groups and the computation of higher point functions. Three point function coefficients turn out to satisfy universal scaling laws and correlations as the charge and spin are varied.

Photon induced non-linear quantized double layer charging in quaternary semiconducting quantum dots.

PubMed

Nair, Vishnu; Ananthoju, Balakrishna; Mohapatra, Jeotikanta; Aslam, M

2018-03-15

Room temperature quantized double layer charging was observed in 2 nm Cu 2 ZnSnS 4 (CZTS) quantum dots. In addition to this we observed a distinct non-linearity in the quantized double layer charging arising from UV light modulation of double layer. UV light irradiation resulted in a 26% increase in the integral capacitance at the semiconductor-dielectric (CZTS-oleylamine) interface of the quantum dot without any change in its core size suggesting that the cause be photocapacitive. The increasing charge separation at the semiconductor-dielectric interface due to highly stable and mobile photogenerated carriers cause larger electrostatic forces between the quantum dot and electrolyte leading to an enhanced double layer. This idea was supported by a decrease in the differential capacitance possible due to an enhanced double layer. Furthermore the UV illumination enhanced double layer gives us an AC excitation dependent differential double layer capacitance which confirms that the charging process is non-linear. This ultimately illustrates the utility of a colloidal quantum dot-electrolyte interface as a non-linear photocapacitor. Copyright © 2017 Elsevier Inc. All rights reserved.

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 memory on a charge qubit in an optical microresonator

NASA Astrophysics Data System (ADS)

Tsukanov, A. V.

2017-10-01

A quantum-memory unit scheme on the base of a semiconductor structure with quantum dots is proposed. The unit includes a microresonator with single and double quantum dots performing frequencyconverter and charge-qubit functions, respectively. The writing process is carried out in several stages and it is controlled by optical fields of the resonator and laser. It is shown that, to achieve high writing probability, it is necessary to use high-Q resonators and to be able to suppress relaxation processes in quantum dots.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

PubMed

Ionescu, Crina-Maria; Sehnal, David; Falginella, Francesco L; Pant, Purbaj; Pravda, Lukáš; Bouchal, Tomáš; Svobodová Vařeková, Radka; Geidl, Stanislav; Koča, Jaroslav

2015-01-01

Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form. Due to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.

Quantum mechanical force field for water with explicit electronic polarization.

PubMed

Han, Jaebeom; Mazack, Michael J M; Zhang, Peng; Truhlar, Donald G; Gao, Jiali

2013-08-07

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermolecular interactions in an entire condensed-phase system. In particular, the internal energy terms used in molecular mechanics are replaced by a quantum mechanical formalism that naturally includes electronic polarization due to intermolecular interactions and its effects on the force constants of the intramolecular force field. As a quantum mechanical force field, both intermolecular interactions and the Hamiltonian describing the individual molecular fragments can be parameterized to strive for accuracy and computational efficiency. In this work, we introduce a polarizable molecular orbital model Hamiltonian for water and for oxygen- and hydrogen-containing compounds, whereas the electrostatic potential responsible for intermolecular interactions in the liquid and in solution is modeled by a three-point charge representation that realistically reproduces the total molecular dipole moment and the local hybridization contributions. The present QMFF for water, which is called the XP3P (explicit polarization with three-point-charge potential) model, is suitable for modeling both gas-phase clusters and liquid water. The paper demonstrates the performance of the XP3P model for water and proton clusters and the properties of the pure liquid from about 900 × 10(6) self-consistent-field calculations on a periodic system consisting of 267 water molecules. The unusual dipole derivative behavior of water, which is incorrectly modeled in molecular mechanics, is naturally reproduced as a result of an electronic structural treatment of chemical bonding by XP3P. We anticipate that the XP3P model will be useful for studying proton transport in solution and solid phases as well as across biological ion channels through membranes.

The Broken Ring: Reduced Aromaticity in Lys-Trp Cations and High pH Tautomer Correlates with Lower Quantum Yield and Shorter Lifetimes

PubMed Central

2015-01-01

Several nonradiative processes compete with tryptophan fluorescence emission. The difficulty in spectral interpretation lies in associating specific molecular environmental features with these processes and thereby utilizing the fluorescence spectral data to identify the local environment of tryptophan. Here, spectroscopic and molecular modeling study of Lys-Trp dipeptide charged species shows that backbone-ring interactions are undistinguished. Instead, quantum mechanical ground state isosurfaces reveal variations in indole π electron distribution and density that parallel charge (as a function of pK1, pK2, and pKR) on the backbone and residues. A pattern of aromaticity-associated quantum yield and fluorescence lifetime changes emerges. Where quantum yield is high, isosurfaces have a charge distribution similar to the highest occupied molecular orbital (HOMO) of indole, which is the dominant fluorescent ground state of the 1La transition dipole moment. Where quantum yield is low, isosurface charge distribution over the ring is uneven, diminished, and even found off ring. At pH 13, the indole amine is deprotonated, and Lys-Trp quantum yield is extremely low due to tautomer structure that concentrates charge on the indole amine; the isosurface charge distribution bears scant resemblance to the indole HOMO. Such greatly diminished fluorescence has been observed for proteins where the indole nitrogen is hydrogen bonded, lending credence to the association of aromaticity changes with diminished quantum yield in proteins as well. Thus tryptophan ground state isosurfaces are an indicator of indole aromaticity, signaling the partition of excitation energy between radiative and nonradiative processes. PMID:24882092

Power loss of a single electron charge distribution confined in a quantum plasma

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

Mehramiz, A.; Department of Physics, Faculty of Science, I. K. Int'l University, Qazvin 34149-16818; Mahmoodi, J.

2011-05-15

The dielectric tensor for a quantum plasma is derived by using a linearized quantum hydrodynamic theory. The wave functions for a nanostructure bound system have been investigated. Finally, the power loss for an oscillating charge distribution of a mixed state will be calculated, using the dielectric function formalism.

Open groups of constraints. Integrating arbitrary involutions

NASA Astrophysics Data System (ADS)

Batalin, Igor; Marnelius, Robert

1998-11-01

A new type of quantum master equation is presented which is expressed in terms of a recently introduced quantum antibracket. The equation involves only two operators: an extended nilpotent BFV-BRST charge and an extended ghost charge. It is proposed to determine the generalized quantum Maurer-Cartan equations for arbitrary open groups. These groups are the integration of constraints in arbitrary involutions. The only condition for this is that the constraint operators may be embedded in an odd nilpotent operator, the BFV-BRST charge. The proposal is verified at the quasigroup level. The integration formulas are also used to construct a generating operator for quantum antibrackets of operators in arbitrary involutions.

Laser pulse control of ultrafast heterogeneous electron transfer: a computational study.

PubMed

Wang, Luxia; May, Volkhard

2004-10-22

Laser pulse control of the photoinduced 90 fs charge injection from perylene into the conduction band of TiO2 is studied theoretically. The approach accounts for the electronic-ground state of the dye, the first excited state, the ionized state formed after charge injection, and the continuum of the electronic states in the conduction band, all defined vs a single reaction coordinate. To address different control tasks optimal control theory is combined with a full quantum dynamical description of the electron-vibrational motion accompanying the charge injection process. First it is proved in which way the charge injection time can be changed by tailored laser pulses. In a second step a pump-dump scheme from the perylene ground state to the first excited electronic state and back to the ground state is discussed. Because of the strong coupling of the excited perylene state to the band continuum of TiO2 this control task is more suited to an experimental test than the direct control of the charge injection.

Microwave-Driven Coherent Operation of a Semiconductor Quantum Dot Charge Qubit

DTIC Science & Technology

2015-02-16

indicating that understanding high frequency charge noise as well as charge relaxation at the sweet spot will be important for further development. The...Microwave-driven coherent operation of a semiconductor quantum dot charge qubit Dohun Kim,1 D. R. Ward,1 C. B. Simmons,1 John King Gamble,2 Robin...University of Wisconsin-Madison, Madison, WI 53706, USA A most intuitive realization of a qubit is a sin- gle electron charge sitting at two well -defined

Silicon based quantum dot hybrid qubits

NASA Astrophysics Data System (ADS)

Kim, Dohun

2015-03-01

The charge and spin degrees of freedom of an electron constitute natural bases for constructing quantum two level systems, or qubits, in semiconductor quantum dots. The quantum dot charge qubit offers a simple architecture and high-speed operation, but generally suffers from fast dephasing due to strong coupling of the environment to the electron's charge. On the other hand, quantum dot spin qubits have demonstrated long coherence times, but their manipulation is often slower than desired for important future applications. This talk will present experimental progress of a `hybrid' qubit, formed by three electrons in a Si/SiGe double quantum dot, which combines desirable characteristics (speed and coherence) in the past found separately in qubits based on either charge or spin degrees of freedom. Using resonant microwaves, we first discuss qubit operations near the `sweet spot' for charge qubit operation. Along with fast (>GHz) manipulation rates for any rotation axis on the Bloch sphere, we implement two independent tomographic characterization schemes in the charge qubit regime: traditional quantum process tomography (QPT) and gate set tomography (GST). We also present resonant qubit operations of the hybrid qubit performed on the same device, DC pulsed gate operations of which were recently demonstrated. We demonstrate three-axis control and the implementation of dynamic decoupling pulse sequences. Performing QPT on the hybrid qubit, we show that AC gating yields π rotation process fidelities higher than 93% for X-axis and 96% for Z-axis rotations, which demonstrates efficient quantum control of semiconductor qubits using resonant microwaves. We discuss a path forward for achieving fidelities better than the threshold for quantum error correction using surface codes. This work was supported in part by ARO (W911NF-12-0607), NSF (PHY-1104660), DOE (DE-FG02-03ER46028), and by the Laboratory Directed Research and Development program at Sandia National Laboratories under contract DE-AC04-94AL85000.

Interfacing External Quantum Devices to a Universal Quantum Computer

PubMed Central

Lagana, Antonio A.; Lohe, Max A.; von Smekal, Lorenz

2011-01-01

We present a scheme to use external quantum devices using the universal quantum computer previously constructed. We thereby show how the universal quantum computer can utilize networked quantum information resources to carry out local computations. Such information may come from specialized quantum devices or even from remote universal quantum computers. We show how to accomplish this by devising universal quantum computer programs that implement well known oracle based quantum algorithms, namely the Deutsch, Deutsch-Jozsa, and the Grover algorithms using external black-box quantum oracle devices. In the process, we demonstrate a method to map existing quantum algorithms onto the universal quantum computer. PMID:22216276

Interfacing external quantum devices to a universal quantum computer.

PubMed

Lagana, Antonio A; Lohe, Max A; von Smekal, Lorenz

2011-01-01

We present a scheme to use external quantum devices using the universal quantum computer previously constructed. We thereby show how the universal quantum computer can utilize networked quantum information resources to carry out local computations. Such information may come from specialized quantum devices or even from remote universal quantum computers. We show how to accomplish this by devising universal quantum computer programs that implement well known oracle based quantum algorithms, namely the Deutsch, Deutsch-Jozsa, and the Grover algorithms using external black-box quantum oracle devices. In the process, we demonstrate a method to map existing quantum algorithms onto the universal quantum computer. © 2011 Lagana et al.

Universal blind quantum computation for hybrid system

NASA Astrophysics Data System (ADS)

Huang, He-Liang; Bao, Wan-Su; Li, Tan; Li, Feng-Guang; Fu, Xiang-Qun; Zhang, Shuo; Zhang, Hai-Long; Wang, Xiang

2017-08-01

As progress on the development of building quantum computer continues to advance, first-generation practical quantum computers will be available for ordinary users in the cloud style similar to IBM's Quantum Experience nowadays. Clients can remotely access the quantum servers using some simple devices. In such a situation, it is of prime importance to keep the security of the client's information. Blind quantum computation protocols enable a client with limited quantum technology to delegate her quantum computation to a quantum server without leaking any privacy. To date, blind quantum computation has been considered only for an individual quantum system. However, practical universal quantum computer is likely to be a hybrid system. Here, we take the first step to construct a framework of blind quantum computation for the hybrid system, which provides a more feasible way for scalable blind quantum computation.

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

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

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

DOE PAGES

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya; ...

2016-08-09

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

Quantum work statistics of charged Dirac particles in time-dependent fields

DOE PAGES

Deffner, Sebastian; Saxena, Avadh

2015-09-28

The quantum Jarzynski equality is an important theorem of modern quantum thermodynamics. We show that the Jarzynski equality readily generalizes to relativistic quantum mechanics described by the Dirac equation. After establishing the conceptual framework we solve a pedagogical, yet experimentally relevant, system analytically. As a main result we obtain the exact quantum work distributions for charged particles traveling through a time-dependent vector potential evolving under Schrödinger as well as under Dirac dynamics, and for which the Jarzynski equality is verified. Thus, special emphasis is put on the conceptual and technical subtleties arising from relativistic quantum mechanics.

Evaluating charge noise acting on semiconductor quantum dots in the circuit quantum electrodynamics architecture

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

Basset, J.; Stockklauser, A.; Jarausch, D.-D.

2014-08-11

We evaluate the charge noise acting on a GaAs/GaAlAs based semiconductor double quantum dot dipole-coupled to the voltage oscillations of a superconducting transmission line resonator. The in-phase (I) and the quadrature (Q) components of the microwave tone transmitted through the resonator are sensitive to charging events in the surrounding environment of the double dot with an optimum sensitivity of 8.5×10{sup −5} e/√(Hz). A low frequency 1/f type noise spectrum combined with a white noise level of 6.6×10{sup −6} e{sup 2}/Hz above 1 Hz is extracted, consistent with previous results obtained with quantum point contact charge detectors on similar heterostructures. The slope ofmore » the 1/f noise allows to extract a lower bound for the double-dot charge qubit dephasing rate which we compare to the one extracted from a Jaynes-Cummings Hamiltonian approach. The two rates are found to be similar emphasizing that charge noise is the main source of dephasing in our system.« less

Time-resolved energy transduction in a quantum capacitor

PubMed Central

Jung, Woojin; Cho, Doohee; Kim, Min-Kook; Choi, Hyoung Joon; Lyo, In-Whan

2011-01-01

The capability to deposit charge and energy quantum-by-quantum into a specific atomic site could lead to many previously unidentified applications. Here we report on the quantum capacitor formed by a strongly localized field possessing such capability. We investigated the charging dynamics of such a capacitor by using the unique scanning tunneling microscopy that combines nanosecond temporal and subangstrom spatial resolutions, and by using Si(001) as the electrode as well as the detector for excitations produced by the charging transitions. We show that sudden switching of a localized field induces a transiently empty quantum dot at the surface and that the dot acts as a tunable excitation source with subangstrom site selectivity. The timescale in the deexcitation of the dot suggests the formation of long-lived, excited states. Our study illustrates that a quantum capacitor has serious implications not only for the bottom-up nanotechnology but also for future switching devices. PMID:21817067

Numerical simulation of quantum efficiency and surface recombination in HgCdTe IR photon-trapping structures

NASA Astrophysics Data System (ADS)

Schuster, Jonathan; Bellotti, Enrico

2013-06-01

We have investigated the quantum effiency in HgCdTe photovoltaic pixel arrays employing a photon-trapping structure realized with a periodic array of pillars intended to provide broadband operation. We have found that the quantum efficiency depends heavily on the passivation of the pillar surface. Pillars passivated with anodicoxide have a large fixed positive charge on the pillar surface. We use our three-dimensional numerical simulation model to study the effect of surface charge and surface recombination velocity on the exterior of the pillars. We then evaluate the quantum efficiency of this structure subject to different surface conditions. We have found that by themselves, the surface charge and surface recombination are detrimental to the quantum efficiency but the quantum efficiency is recovered when both phenomena are present. We will discuss the effects of these phenomena and the trade offs that exist between the two.

High-Power Collective Charging of a Solid-State Quantum Battery

NASA Astrophysics Data System (ADS)

Ferraro, Dario; Campisi, Michele; Andolina, Gian Marcello; Pellegrini, Vittorio; Polini, Marco

2018-03-01

Quantum information theorems state that it is possible to exploit collective quantum resources to greatly enhance the charging power of quantum batteries (QBs) made of many identical elementary units. We here present and solve a model of a QB that can be engineered in solid-state architectures. It consists of N two-level systems coupled to a single photonic mode in a cavity. We contrast this collective model ("Dicke QB"), whereby entanglement is genuinely created by the common photonic mode, to the one in which each two-level system is coupled to its own separate cavity mode ("Rabi QB"). By employing exact diagonalization, we demonstrate the emergence of a quantum advantage in the charging power of Dicke QBs, which scales like √{N } for N ≫1 .

Graduate Student Support for Quantum Computing With Superconducting Charge States

DTIC Science & Technology

2005-08-31

cavity resonance frequency ωr, the atomic transition frequency Ω, and the strength of the atom- photon coupling g appearing in the Jaynes - Cummings ...the atom through the cavity. In the absence of damping, exact diagonalization of the Jaynes - Cumming Hamiltonian yields the excited eigen- states...cillating terms and omitting damping for the moment, 5 Eq. (16) reduces to the Jaynes - Cummings Hamiltonian (1) with Ω = EJ/~ and the vacuum Rabi frequency

Blind Quantum Signature with Blind Quantum Computation

NASA Astrophysics Data System (ADS)

Li, Wei; Shi, Ronghua; Guo, Ying

2017-04-01

Blind quantum computation allows a client without quantum abilities to interact with a quantum server to perform a unconditional secure computing protocol, while protecting client's privacy. Motivated by confidentiality of blind quantum computation, a blind quantum signature scheme is designed with laconic structure. Different from the traditional signature schemes, the signing and verifying operations are performed through measurement-based quantum computation. Inputs of blind quantum computation are securely controlled with multi-qubit entangled states. The unique signature of the transmitted message is generated by the signer without leaking information in imperfect channels. Whereas, the receiver can verify the validity of the signature using the quantum matching algorithm. The security is guaranteed by entanglement of quantum system for blind quantum computation. It provides a potential practical application for e-commerce in the cloud computing and first-generation quantum computation.

Mode locking of electron spin coherences in singly charged quantum dots.

PubMed

Greilich, A; Yakovlev, D R; Shabaev, A; Efros, Al L; Yugova, I A; Oulton, R; Stavarache, V; Reuter, D; Wieck, A; Bayer, M

2006-07-21

The fast dephasing of electron spins in an ensemble of quantum dots is detrimental for applications in quantum information processing. We show here that dephasing can be overcome by using a periodic train of light pulses to synchronize the phases of the precessing spins, and we demonstrate this effect in an ensemble of singly charged (In,Ga)As/GaAs quantum dots. This mode locking leads to constructive interference of contributions to Faraday rotation and presents potential applications based on robust quantum coherence within an ensemble of dots.

Single photon emission from charged excitons in CdTe/ZnTe quantum dots

NASA Astrophysics Data System (ADS)

Belyaev, K. G.; Rakhlin, M. V.; Sorokin, S. V.; Klimko, G. V.; Gronin, S. V.; Sedova, I. V.; Mukhin, I. S.; Ivanov, S. V.; Toropov, A. A.

2017-11-01

We report on micro-photoluminescence studies of individual self-organized CdTe/ZnTe quantum dots intended for single-photon-source applications in a visible spectral range. The quantum dots surface density below 1010 per cm2 was achieved by using a thermally activated regime of molecular beam epitaxy that allowed fabrication of etched mesa-structures containing only a few emitting quantum dots. The single photon emission with the autocorrelation function g(2)(0)<0.2 was detected and identified as recombination of charged excitons in the individual quantum dot.

Measurement-only verifiable blind quantum computing with quantum input verification

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki

2016-10-01

Verifiable blind quantum computing is a secure delegated quantum computing where a client with a limited quantum technology delegates her quantum computing to a server who has a universal quantum computer. The client's privacy is protected (blindness), and the correctness of the computation is verifiable by the client despite her limited quantum technology (verifiability). There are mainly two types of protocols for verifiable blind quantum computing: the protocol where the client has only to generate single-qubit states and the protocol where the client needs only the ability of single-qubit measurements. The latter is called the measurement-only verifiable blind quantum computing. If the input of the client's quantum computing is a quantum state, whose classical efficient description is not known to the client, there was no way for the measurement-only client to verify the correctness of the input. Here we introduce a protocol of measurement-only verifiable blind quantum computing where the correctness of the quantum input is also verifiable.

iQIST v0.7: An open source continuous-time quantum Monte Carlo impurity solver toolkit

NASA Astrophysics Data System (ADS)

Huang, Li

2017-12-01

In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo algorithm. In the revised version, the software architecture is completely redesigned. New basis (intermediate representation or singular value decomposition representation) for the single-particle and two-particle Green's functions is introduced. A lot of useful physical observables are added, such as the charge susceptibility, fidelity susceptibility, Binder cumulant, and autocorrelation time. Especially, we optimize measurement for the two-particle Green's functions. Both the particle-hole and particle-particle channels are supported. In addition, the block structure of the two-particle Green's functions is exploited to accelerate the calculation. Finally, we fix some known bugs and limitations. The computational efficiency of the code is greatly enhanced.

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

PubMed

Sevastik, Robin; Himo, Fahmi

2007-12-01

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in which Pro-1 acts as a base to shuttle a proton from the C3 to the C5 position of the substrate. The first step (proton transfer from C3 to proline) is shown to be the rate-limiting step. The energy of the charge-separated intermediate (protonated proline-deprotonated substrate) is calculated to be quite low, in accordance with measured pKa values. The results of the two models are used to evaluate the methodology employed in modeling enzyme active sites using quantum chemical cluster models.

Resonantly driven CNOT gate for electron spins.

PubMed

Zajac, D M; Sigillito, A J; Russ, M; Borjans, F; Taylor, J M; Burkard, G; Petta, J R

2018-01-26

Single-qubit rotations and two-qubit CNOT operations are crucial ingredients for universal quantum computing. Although high-fidelity single-qubit operations have been achieved using the electron spin degree of freedom, realizing a robust CNOT gate has been challenging because of rapid nuclear spin dephasing and charge noise. We demonstrate an efficient resonantly driven CNOT gate for electron spins in silicon. Our platform achieves single-qubit rotations with fidelities greater than 99%, as verified by randomized benchmarking. Gate control of the exchange coupling allows a quantum CNOT gate to be implemented with resonant driving in ~200 nanoseconds. We used the CNOT gate to generate a Bell state with 78% fidelity (corrected for errors in state preparation and measurement). Our quantum dot device architecture enables multi-qubit algorithms in silicon. Copyright © 2018, The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.

Circuit quantum electrodynamics architecture for gate-defined quantum dots in silicon

NASA Astrophysics Data System (ADS)

Mi, X.; Cady, J. V.; Zajac, D. M.; Stehlik, J.; Edge, L. F.; Petta, J. R.

2017-01-01

We demonstrate a hybrid device architecture where the charge states in a double quantum dot (DQD) formed in a Si/SiGe heterostructure are read out using an on-chip superconducting microwave cavity. A quality factor Q = 5400 is achieved by selectively etching away regions of the quantum well and by reducing photon losses through low-pass filtering of the gate bias lines. Homodyne measurements of the cavity transmission reveal DQD charge stability diagrams and a charge-cavity coupling rate g c / 2 π = 23 MHz. These measurements indicate that electrons trapped in a Si DQD can be effectively coupled to microwave photons, potentially enabling coherent electron-photon interactions in silicon.

Programmable Quantum Photonic Processor Using Silicon Photonics

DTIC Science & Technology

2017-04-01

quantum information processing and quantum sensing, ranging from linear optics quantum computing and quantum simulation to quantum ...transformers have driven experimental and theoretical advances in quantum simulation, cluster-state quantum computing , all-optical quantum repeaters...neuromorphic computing , and other applications. In addition, we developed new schemes for ballistic quantum computation , new methods for

Analytical gradients for MP2, double hybrid functionals, and TD‐DFT with polarizable embedding described by fluctuating charges

PubMed Central

Carnimeo, Ivan; Cappelli, Chiara

2015-01-01

A polarizable quantum mechanics (QM)/ molecular mechanics (MM) approach recently developed for Hartree–Fock (HF) and Kohn–Sham (KS) methods has been extended to energies and analytical gradients for MP2, double hybrid functionals, and TD‐DFT models, thus allowing the computation of equilibrium structures for excited electronic states together with more accurate results for ground electronic states. After a detailed presentation of the theoretical background and of some implementation details, a number of test cases are analyzed to show that the polarizable embedding model based on fluctuating charges (FQ) is remarkably more accurate than the corresponding electronic embedding based on a fixed charge (FX) description. In particular, a set of electronegativities and hardnesses has been optimized for interactions between QM and FQ regions together with new repulsion–dispersion parameters. After validation of both the numerical implementation and of the new parameters, absorption electronic spectra have been computed for representative model systems including vibronic effects. The results show remarkable agreement with full QM computations and significant improvement with respect to the corresponding FX results. The last part of the article provides some hints about computation of solvatochromic effects on absorption spectra in aqueous solution as a function of the number of FQ water molecules and on the use of FX external shells to improve the convergence of the results. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:26399473

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.

Two-channel Kondo effect and renormalization flow with macroscopic quantum charge states.

PubMed

Iftikhar, Z; Jezouin, S; Anthore, A; Gennser, U; Parmentier, F D; Cavanna, A; Pierre, F

2015-10-08

Many-body correlations and macroscopic quantum behaviours are fascinating condensed matter problems. A powerful test-bed for the many-body concepts and methods is the Kondo effect, which entails the coupling of a quantum impurity to a continuum of states. It is central in highly correlated systems and can be explored with tunable nanostructures. Although Kondo physics is usually associated with the hybridization of itinerant electrons with microscopic magnetic moments, theory predicts that it can arise whenever degenerate quantum states are coupled to a continuum. Here we demonstrate the previously elusive 'charge' Kondo effect in a hybrid metal-semiconductor implementation of a single-electron transistor, with a quantum pseudospin of 1/2 constituted by two degenerate macroscopic charge states of a metallic island. In contrast to other Kondo nanostructures, each conduction channel connecting the island to an electrode constitutes a distinct and fully tunable Kondo channel, thereby providing unprecedented access to the two-channel Kondo effect and a clear path to multi-channel Kondo physics. Using a weakly coupled probe, we find the renormalization flow, as temperature is reduced, of two Kondo channels competing to screen the charge pseudospin. This provides a direct view of how the predicted quantum phase transition develops across the symmetric quantum critical point. Detuning the pseudospin away from degeneracy, we demonstrate, on a fully characterized device, quantitative agreement with the predictions for the finite-temperature crossover from quantum criticality.

Influence of the quantum dot geometry on p -shell transitions in differently charged quantum dots

NASA Astrophysics Data System (ADS)

Holtkemper, M.; Reiter, D. E.; Kuhn, T.

2018-02-01

Absorption spectra of neutral, negatively, and positively charged semiconductor quantum dots are studied theoretically. We provide an overview of the main energetic structure around the p -shell transitions, including the influence of nearby nominally dark states. Based on the envelope function approximation, we treat the four-band Luttinger theory as well as the direct and short-range exchange Coulomb interactions within a configuration interaction approach. The quantum dot confinement is approximated by an anisotropic harmonic potential. We present a detailed investigation of state mixing and correlations mediated by the individual interactions. Differences and similarities between the differently charged quantum dots are highlighted. Especially large differences between negatively and positively charged quantum dots become evident. We present a visualization of energetic shifts and state mixtures due to changes in size, in-plane asymmetry, and aspect ratio. Thereby we provide a better understanding of the experimentally hard to access question of quantum dot geometry effects. Our findings show a method to determine the in-plane asymmetry from photoluminescence excitation spectra. Furthermore, we supply basic knowledge for tailoring the strength of certain state mixtures or the energetic order of particular excited states via changes of the shape of the quantum dot. Such knowledge builds the basis to find the optimal QD geometry for possible applications and experiments using excited states.

Triple-server blind quantum computation using entanglement swapping

NASA Astrophysics Data System (ADS)

Li, Qin; Chan, Wai Hong; Wu, Chunhui; Wen, Zhonghua

2014-04-01

Blind quantum computation allows a client who does not have enough quantum resources or technologies to achieve quantum computation on a remote quantum server such that the client's input, output, and algorithm remain unknown to the server. Up to now, single- and double-server blind quantum computation have been considered. In this work, we propose a triple-server blind computation protocol where the client can delegate quantum computation to three quantum servers by the use of entanglement swapping. Furthermore, the three quantum servers can communicate with each other and the client is almost classical since one does not require any quantum computational power, quantum memory, and the ability to prepare any quantum states and only needs to be capable of getting access to quantum channels.

Electrical control of charged carriers and excitons in atomically thin materials

NASA Astrophysics Data System (ADS)

Wang, Ke; De Greve, Kristiaan; Jauregui, Luis A.; Sushko, Andrey; High, Alexander; Zhou, You; Scuri, Giovanni; Taniguchi, Takashi; Watanabe, Kenji; Lukin, Mikhail D.; Park, Hongkun; Kim, Philip

2018-02-01

Electrical confinement and manipulation of charge carriers in semiconducting nanostructures are essential for realizing functional quantum electronic devices1-3. The unique band structure4-7 of atomically thin transition metal dichalcogenides (TMDs) offers a new route towards realizing novel 2D quantum electronic devices, such as valleytronic devices and valley-spin qubits8. 2D TMDs also provide a platform for novel quantum optoelectronic devices9-11 due to their large exciton binding energy12,13. However, controlled confinement and manipulation of electronic and excitonic excitations in TMD nanostructures have been technically challenging due to the prevailing disorder in the material, preventing accurate experimental control of local confinement and tunnel couplings14-16. Here we demonstrate a novel method for creating high-quality heterostructures composed of atomically thin materials that allows for efficient electrical control of excitations. Specifically, we demonstrate quantum transport in the gate-defined, quantum-confined region, observing spin-valley locked quantized conductance in quantum point contacts. We also realize gate-controlled Coulomb blockade associated with confinement of electrons and demonstrate electrical control over charged excitons with tunable local confinement potentials and tunnel couplings. Our work provides a basis for novel quantum opto-electronic devices based on manipulation of charged carriers and excitons.

Controllable Quantum States Mesoscopic Superconductivity and Spintronics (MS+S2006)

NASA Astrophysics Data System (ADS)

Takayanagi, Hideaki; Nitta, Junsaku; Nakano, Hayato

2008-10-01

Mesoscopic effects in superconductors. Tunneling measurements of charge imbalance of non-equilibrium superconductors / R. Yagi. Influence of magnetic impurities on Josephson current in SNS junctions / T. Yokoyama. Nonlinear response and observable signatures of equilibrium entanglement / A. M. Zagoskin. Stimulated Raman adiabatic passage with a Cooper pair box / Giuseppe Falci. Crossed Andreev reflection-induced giant negative magnetoresistance / Francesco Giazotto -- Quantum modulation of superconducting junctions. Adiabatic pumping through a Josephson weak link / Fabio Taddei. Squeezing of superconducting qubits / Kazutomu Shiokawa. Detection of Berrys phases in flux qubits with coherent pulses / D. N. Zheng. Probing entanglement in the system of coupled Josephson qubits / A. S. Kiyko. Josephson junction with tunable damping using quasi-particle injection / Ryuta Yagi. Macroscopic quantum coherence in rf-SQUIDs / Alexey V. Ustinov. Bloch oscillations in a Josephson circuit / D. Esteve. Manipulation of magnetization in nonequilibrium superconducting nanostructures / F. Giazotto -- Superconducting qubits. Decoherence and Rabi oscillations in a qubit coupled to a quantum two-level system / Sahel Ashhab. Phase-coupled flux qubits: CNOT operation, controllable coupling and entanglement / Mun Dae Kim. Characteristics of a switchable superconducting flux transformer with a DC-SQUID / Yoshihiro Shimazu. Characterization of adiabatic noise in charge-based coherent nanodevices / E. Paladino -- Unconventional superconductors. Threshold temperatures of zero-bias conductance peak and zero-bias conductance dip in diffusive normal metal/superconductor junctions / Iduru Shigeta. Tunneling conductance in 2DEG/S junctions in the presence of Rashba spin-orbit coupling / T. Yokoyama. Theory of charge transport in diffusive ferromagnet/p-wave superconductor junctions / T. Yokoyama. Theory of enhanced proximity effect by the exchange field in FS bilayers / T. Yokoyama. Theory of Josephson effect in diffusive d-wave junctions / T. Yokoyama. Quantum dissipation due to the zero energy bound states in high-T[symbol] superconductor junctions / Shiro Kawabata. Spin-polarized heat transport in ferromagnet/unconventional superconductor junctions / T. Yokoyama. Little-Parks oscillations in chiral p-wave superconducting rings / Mitsuaki Takigawa. Theoretical study of synergy effect between proximity effect and Andreev interface resonant states in triplet p-wave superconductors / Yasunari Tanuma. Theory of proximity effect in unconventional superconductor junctions / Y. Tanaka -- Quantum information. Analyzing the effectiveness of the quantum repeater / Kenichiro Furuta. Architecture-dependent execution time of Shor's algorithm / Rodney Van Meter -- Quantum dots and Kondo effects. Coulomb blockade properties of 4-gated quantum dot / Shinichi Amaha. Order-N electronic structure calculation of n-type GaAs quantum dots / Shintaro Nomura. Transport through double-dots coupled to normal and superconducting leads / Yoichi Tanaka. A study of the quantum dot in application to terahertz single photon counting / Vladimir Antonov. Electron transport through laterally coupled double quantum dots / T. Kubo. Dephasing in Kondo systems: comparison between theory and experiment / F. Mallet. Kondo effect in quantum dots coupled with noncollinear ferromagnetic leads / Daisuke Matsubayashi. Non-crossing approximation study of multi-orbital Kondo effect in quantum dot systems / Tomoko Kita. Theoretical study of electronic states and spin operation in coupled quantum dots / Mikio Eto. Spin correlation in a double quantum dot-quantum wire coupled system / S. Sasaki. Kondo-assisted transport through a multiorbital quantum dot / Rui Sakano. Spin decay in a quantum dot coupled to a quantum point contact / Massoud Borhani -- Quantum wires, low-dimensional electrons. Control of the electron density and electric field with front and back gates / Masumi Yamaguchi. Effect of the array distance on the magnetization configuration of submicron-sized ferromagnetic rings / Tetsuya Miyawaki. A wide GaAs/GaAlAs quantum well simultaneously containing two dimensional electrons and holes / Ane Jensen. Simulation of the photon-spin quantum state transfer process / Yoshiaki Rikitake. Magnetotransport in two-dimensional electron gases on cylindrical surface / Friedland Klaus-Juergen. Full counting statistics for a single-electron transistor at intermediate conductance / Yasuhiro Utsumi. Creation of spin-polarized current using quantum point contacts and its detection / Mikio Eto. Density dependent electron effective mass in a back-gated quantum well / S. Nomura. The supersymmetric sigma formula and metal-insulator transition in diluted magnetic semiconductors / I. Kanazawa. Spin-photovoltaic effect in quantum wires / A. Fedorov -- Quantum interference. Nonequilibrium transport in Aharonov-Bohm interferometer with electron-phonon interaction / Akiko Ueda. Fano resonance and its breakdown in AB ring embedded with a molecule / Shigeo Fujimoto, Yuhei Natsume. Quantum resonance above a barrier in the presence of dissipation / Kohkichi Konno. Ensemble averaging in metallic quantum networks / F. Mallet -- Coherence and order in exotic materials. Progress towards an electronic array on liquid helium / David Rees. Measuring noise and cross correlations at high frequencies in nanophysics / T. Martin. Single wall carbon nanotube weak links / K. Grove-Rasmussen. Optical preparation of nuclear spins coupled to a localized electron spin / Guido Burkard. Topological effects in charge density wave dynamics / Toru Matsuura. Studies on nanoscale charge-density-wave systems: fabrication technique and transport phenomena / Katsuhiko Inagaki. Anisotropic behavior of hysteresis induced by the in-plane field in the v = 2/3 quantum Hall state / Kazuki Iwata. Phase diagram of the v = 2 bilayer quantum Hall state / Akira Fukuda -- Trapped ions (special talk). Quantum computation with trapped ions / Hartmut Häffner.

Local gate control in carbon nanotube quantum devices

NASA Astrophysics Data System (ADS)

Biercuk, Michael Jordan

This thesis presents transport measurements of carbon nanotube electronic devices operated in the quantum regime. Nanotubes are contacted by source and drain electrodes, and multiple lithographically-patterned electrostatic gates are aligned to each device. Transport measurements of device conductance or current as a function of local gate voltages reveal that local gates couple primarily to the proximal section of the nanotube, hence providing spatially localized control over carrier density along the nanotube length. Further, using several different techniques we are able to produce local depletion regions along the length of a tube. This phenomenon is explored in detail for different contact metals to the nanotube. We utilize local gating techniques to study multiple quantum dots in carbon nanotubes produced both by naturally occurring defects, and by the controlled application of voltages to depletion gates. We study double quantum dots in detail, where transport measurements reveal honeycomb charge stability diagrams. We extract values of energy-level spacings, capacitances, and interaction energies for this system, and demonstrate independent control over all relevant tunneling rates. We report rf-reflectometry measurements of gate-defined carbon nanotube quantum dots with integrated charge sensors. Aluminum rf-SETs are electrostatically coupled to carbon nanotube devices and detect single electron charging phenomena in the Coulomb blockade regime. Simultaneous correlated measurements of single electron charging are made using reflected rf power from the nanotube itself and from the rf-SET on microsecond time scales. We map charge stability diagrams for the nanotube quantum dot via charge sensing, observing Coulomb charging diamonds beyond the first order. Conductance measurements of carbon nanotubes containing gated local depletion regions exhibit plateaus as a function of gate voltage, spaced by approximately 1e2/h, the quantum of conductance for a single (non-degenerate) mode. Plateau structure is investigated as a function of bias voltage, temperature, and magnetic field. We speculate on the origin of this surprising quantization, which appears to lack band and spin degeneracy.

How to Build a Quantum Computer

NASA Astrophysics Data System (ADS)

Sanders, Barry C.

2017-11-01

Quantum computer technology is progressing rapidly with dozens of qubits and hundreds of quantum logic gates now possible. Although current quantum computer technology is distant from being able to solve computational problems beyond the reach of non-quantum computers, experiments have progressed well beyond simply demonstrating the requisite components. We can now operate small quantum logic processors with connected networks of qubits and quantum logic gates, which is a great stride towards functioning quantum computers. This book aims to be accessible to a broad audience with basic knowledge of computers, electronics and physics. The goal is to convey key notions relevant to building quantum computers and to present state-of-the-art quantum-computer research in various media such as trapped ions, superconducting circuits, photonics and beyond.

Electromagnetic pulse-driven spin-dependent currents in semiconductor quantum rings.

PubMed

Zhu, Zhen-Gang; Berakdar, Jamal

2009-04-08

We investigate the non-equilibrium charge and spin-dependent currents in a quantum ring with a Rashba spin-orbit interaction (SOI) driven by two asymmetric picosecond electromagnetic pulses. The equilibrium persistent charge and persistent spin-dependent currents are investigated as well. It is shown that the dynamical charge and the dynamical spin-dependent currents vary smoothly with a static external magnetic flux and the SOI provides a SU(2) effective flux that changes the phases of the dynamic charge and the dynamic spin-dependent currents. The period of the oscillation of the total charge current with the delay time between the pulses is larger in a quantum ring with a larger radius. The parameters of the pulse fields control to a certain extent the total charge and the total spin-dependent currents. The calculations are applicable to nanometre rings fabricated in heterojunctions of III-V and II-VI semiconductors containing several hundreds of electrons.

Polarized electrons, trions, and nuclei in charged quantum dots

NASA Astrophysics Data System (ADS)

Bracker, A. S.; Tischler, J. G.; Korenev, V. L.; Gammon, D.

2003-07-01

We have investigated spin polarization in GaAs quantum dots. Excitons and trions are polarized directly by optical excitation and studied through polarization of photoluminescence. Electrons and nuclei are polarized indirectly through subsequent relaxation processes. Polarized electrons are identified by the Hanle effect for exciton and trion photoluminescence, while polarized nuclei are identified through the Overhauser effect in individual charged quantum dots.

Superlattice photoelectrodes for photoelectrochemical cells

DOEpatents

Nozik, Arthur J.

1987-01-01

A superlattice or multiple-quantum-well semiconductor is used as a photoelectrode in a photoelectrochemical process for converting solar energy into useful fuels or chemicals. The quantum minibands of the superlattice or multiple-quantum-well semiconductor effectively capture hot-charge carriers at or near their discrete quantum energies and deliver them to drive a chemical reaction in an electrolyte. The hot-charge carries can be injected into the electrolyte at or near the various discrete multiple energy levels quantum minibands, or they can be equilibrated among themselves to a hot-carrier pool and then injected into the electrolyte at one average energy that is higher than the lowest quantum band gap in the semiconductor.

Multiplexed charge-locking device for large arrays of quantum devices

NASA Astrophysics Data System (ADS)

Puddy, R. K.; Smith, L. W.; Al-Taie, H.; Chong, C. H.; Farrer, I.; Griffiths, J. P.; Ritchie, D. A.; Kelly, M. J.; Pepper, M.; Smith, C. G.

2015-10-01

We present a method of forming and controlling large arrays of gate-defined quantum devices. The method uses an on-chip, multiplexed charge-locking system and helps to overcome the restraints imposed by the number of wires available in cryostat measurement systems. The device architecture that we describe here utilises a multiplexer-type scheme to lock charge onto gate electrodes. The design allows access to and control of gates whose total number exceeds that of the available electrical contacts and enables the formation, modulation and measurement of large arrays of quantum devices. We fabricate such devices on n-type GaAs/AlGaAs substrates and investigate the stability of the charge locked on to the gates. Proof-of-concept is shown by measurement of the Coulomb blockade peaks of a single quantum dot formed by a floating gate in the device. The floating gate is seen to drift by approximately one Coulomb oscillation per hour.

Quantum phases for point-like charged particles and for electrically neutral dipoles in an electromagnetic field

NASA Astrophysics Data System (ADS)

Kholmetskii, A. L.; Missevitch, O. V.; Yarman, T.

2018-05-01

We point out that the known quantum phases for an electric/magnetic dipole moving in an electromagnetic (EM) field must be presented as the superposition of more fundamental quantum phases emerging for elementary charges. Using this idea, we find two new fundamental quantum phases for point-like charges, next to the known electric and magnetic Aharonov-Bohm (A-B) phases, named by us as the complementary electric and magnetic phases, correspondingly. We further demonstrate that these new phases can indeed be derived via the Schrödinger equation for a particle in an EM field, where however the operator of momentum is re-defined via the replacement of the canonical momentum of particle by the sum of its mechanical momentum and interactional field momentum for a system "charged particle and a macroscopic source of EM field". The implications of the obtained results are discussed.

Transmission and reflection of charge-density wave packets in a quantum Hall edge controlled by a metal gate

NASA Astrophysics Data System (ADS)

Matsuura, Masahiro; Mano, Takaaki; Noda, Takeshi; Shibata, Naokazu; Hotta, Masahiro; Yusa, Go

2018-02-01

Quantum energy teleportation (QET) is a proposed protocol related to quantum vacuum. The edge channels in a quantum Hall system are well suited for the experimental verification of QET. For this purpose, we examine a charge-density wave packet excited and detected by capacitively coupled front gate electrodes. We observe the waveform of the charge packet, which is proportional to the time derivative of the applied square voltage wave. Further, we study the transmission and reflection behaviors of the charge-density wave packet by applying a voltage to another front gate electrode to control the path of the edge state. We show that the threshold voltages where the dominant direction is switched in either transmission or reflection for dense and sparse wave packets are different from the threshold voltage where the current stops flowing in an equilibrium state.

Blind topological measurement-based quantum computation.

PubMed

Morimae, Tomoyuki; Fujii, Keisuke

2012-01-01

Blind quantum computation is a novel secure quantum-computing protocol that enables Alice, who does not have sufficient quantum technology at her disposal, to delegate her quantum computation to Bob, who has a fully fledged quantum computer, in such a way that Bob cannot learn anything about Alice's input, output and algorithm. A recent proof-of-principle experiment demonstrating blind quantum computation in an optical system has raised new challenges regarding the scalability of blind quantum computation in realistic noisy conditions. Here we show that fault-tolerant blind quantum computation is possible in a topologically protected manner using the Raussendorf-Harrington-Goyal scheme. The error threshold of our scheme is 4.3 × 10(-3), which is comparable to that (7.5 × 10(-3)) of non-blind topological quantum computation. As the error per gate of the order 10(-3) was already achieved in some experimental systems, our result implies that secure cloud quantum computation is within reach.

Blind topological measurement-based quantum computation

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki; Fujii, Keisuke

2012-09-01

Blind quantum computation is a novel secure quantum-computing protocol that enables Alice, who does not have sufficient quantum technology at her disposal, to delegate her quantum computation to Bob, who has a fully fledged quantum computer, in such a way that Bob cannot learn anything about Alice's input, output and algorithm. A recent proof-of-principle experiment demonstrating blind quantum computation in an optical system has raised new challenges regarding the scalability of blind quantum computation in realistic noisy conditions. Here we show that fault-tolerant blind quantum computation is possible in a topologically protected manner using the Raussendorf-Harrington-Goyal scheme. The error threshold of our scheme is 4.3×10-3, which is comparable to that (7.5×10-3) of non-blind topological quantum computation. As the error per gate of the order 10-3 was already achieved in some experimental systems, our result implies that secure cloud quantum computation is within reach.

SYMBMAT: Symbolic computation of quantum transition matrix elements

NASA Astrophysics Data System (ADS)

Ciappina, M. F.; Kirchner, T.

2012-08-01

We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem: The notebooks generate analytical expressions for quantum transition matrix elements required in diverse atomic processes: ionization by ion, electron, or photon impact and ionization within the framework of strong field physics. In charged-particle collisions approaches based on perturbation theory enjoy widespread utilization. Accordingly, we have chosen the First Born Approximation and Distorted Wave theories as examples. In light-matter interactions, the main ingredient for many types of calculations is the dipole transition matrix in its different formulations, i.e. length, velocity, and acceleration gauges. In all these cases the transitions of interest occur between a bound state and a continuum state which can be described in different ways. With the notebooks developed in the present work it is possible to calculate transition matrix elements analytically for any set of quantum numbers nlm of initial hydrogenic states or Slater-Type Orbitals and for plane waves or Coulomb waves as final continuum states. Solution method: The notebooks employ symbolic computation to generate analytical expressions for transition matrix elements used in both collision and light-matter interaction physics. fba_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the First Born Approximation (FBA). The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a plane wave (PW) or a Coulomb wave (CW). distorted_hyd.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in Distorted Wave (DW) theories. The transitions considered are from a (distorted) bound hydrogenic state with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the Strong Field Approximation (SFA)) or a CW (the Coulomb-Volkov Approximation (CVA)). dipoleVelocity_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_hyd.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from a bound hydrogenic state with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). For the case of the CVA we only include the transition from the 1s state to a continuum state represented by a CW. fba_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in the FBA. The transitions considered are from a Slater-Type Orbital (STO) with arbitrary quantum numbers nlm to a continuum state represented by a PW or a CW. distorted_STO.nb - This notebook computes analytical expressions for the transition matrix of collision-induced ionization in DW theories. The transitions considered are from a (distorted) STO with arbitrary quantum numbers nlm to a distorted-wave continuum state. The computations are based on scalar and vectorial integrals (see the text for details). dipoleLength_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in length gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleVelocity_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in velocity gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA) or a CW (the CVA). dipoleAcceleration_STO.nb - This notebook computes analytical expressions for the dipole transition matrix in acceleration gauge. The transitions considered are from an STO with arbitrary quantum numbers nlm to a continuum state represented by a PW (the SFA). The symbolic expressions obtained within each notebook can be exported to standard programming languages such as Fortran or C using the Format.m package (see the text and Ref. Sofroniou (1993) [16] for details). Running time: Computational times vary according to the transition matrix selected and quantum numbers nlm of the initial state used. The typical running time is several minutes, but it will take longer for large values of nlm.

Structural and vibrational characteristics of a non-linear optical material 3-(4-nitrophenyl)-1-(pyridine-3-yl) prop-2-en-1-one probed by quantum chemical computation and spectroscopic techniques

NASA Astrophysics Data System (ADS)

Kumar, Ram; Karthick, T.; Tandon, Poonam; Agarwal, Parag; Menezes, Anthoni Praveen; Jayarama, A.

2018-07-01

Chalcone and its derivatives are well-known for their high non-linear optical behavior and charge transfer characteristics. The effectiveness of charge transfer via ethylenic group and increase in NLO response of the chalcone upon substitutions are of great interest. The present study focuses the structural, charge transfer and non-linear optical properties of a new chalcone derivative "3-(4-nitrophenyl)-1-(pyridine-3-yl) prop-2-en-1-one" (hereafter abbreviated as 4 NP3AP). To accomplish this task, we have incorporated the experimental FT-IR, FT-Raman and UV-vis spectroscopic studies along with quantum chemical calculations. The frequency assignments of peaks in IR and Raman have been done on the basis of potential energy distribution and the results were compared with the earlier reports on similar kind of molecules. For obtaining the electronic transition details of 4 NP3AP, UV-vis spectrum has been simulated by considering both gaseous and solvent phase using time-dependent density functional theory (TD-DFT). The HOMO-LUMO energy gap, most important factor to be considered for studying charge transfer properties of the molecule has been calculated. The electron density surface map corresponding to the net electrostatic point charges has been generated to obtain the electrophilic and nucleophilic sites. The charge transfer originating from the occupied (donor) and unoccupied (acceptor) molecular orbitals have been analyzed with the help of natural bond orbital theory. Moreover, the estimation of second-hyperpolarizability of the molecule confirms the non-linear optical behavior of the molecule.

The interaction of Dirac particles with a Hawking charged radiating black hole

NASA Astrophysics Data System (ADS)

Kubik, Erik

2007-08-01

The interaction of spin 1/2 fields with a charged, evaporating black hole (EBH) is investigated. Using the Vaidya metric to model the Hawking evaporating black hole, the wave equation for a massless spinor field is obtained. The resulting field equation is solved utilizing techniques developed by Brill and Wheeler. Unlike previous efforts, a charged, evaporating black hole has never been used as a background to investigate spin 1/2 quantum field propagation, e.g., Brill and Wheeler considered massless spin 1/2 interactions in a static, Schwarzschild background. Using the WKB approximation, the wave equation is solved for the case of an EBH with constant luminosity. Analysis of the effective potential at different stages of evaporation is made including the dependence on the parameters of the system such as the total angular momentum, energy of the incident field, and luminosity of the evaporating black hole. Utilizing techniques of Mukhopad-hey, the transmission and reflection coefficients for the massless spinors are computed and compared to Schwarzschild result for both the high energy and hard scattering cases. The effect of the time dependence of the space-time metric has an important effect on the behavior of quantum fields over the lifetime of the evaporating black hole and may provide a signature for the detection of such objects.

Efficient grid-based techniques for density functional theory

NASA Astrophysics Data System (ADS)

Rodriguez-Hernandez, Juan Ignacio

Understanding the chemical and physical properties of molecules and materials at a fundamental level often requires quantum-mechanical models for these substance's electronic structure. This type of many body quantum mechanics calculation is computationally demanding, hindering its application to substances with more than a few hundreds atoms. The supreme goal of many researches in quantum chemistry---and the topic of this dissertation---is to develop more efficient computational algorithms for electronic structure calculations. In particular, this dissertation develops two new numerical integration techniques for computing molecular and atomic properties within conventional Kohn-Sham-Density Functional Theory (KS-DFT) of molecular electronic structure. The first of these grid-based techniques is based on the transformed sparse grid construction. In this construction, a sparse grid is generated in the unit cube and then mapped to real space according to the pro-molecular density using the conditional distribution transformation. The transformed sparse grid was implemented in program deMon2k, where it is used as the numerical integrator for the exchange-correlation energy and potential in the KS-DFT procedure. We tested our grid by computing ground state energies, equilibrium geometries, and atomization energies. The accuracy on these test calculations shows that our grid is more efficient than some previous integration methods: our grids use fewer points to obtain the same accuracy. The transformed sparse grids were also tested for integrating, interpolating and differentiating in different dimensions (n = 1,2,3,6). The second technique is a grid-based method for computing atomic properties within QTAIM. It was also implemented in deMon2k. The performance of the method was tested by computing QTAIM atomic energies, charges, dipole moments, and quadrupole moments. For medium accuracy, our method is the fastest one we know of.

Blinking correlation in nanocrystal quantum dots probed with novel laser scanning confocal microscopy methods

NASA Astrophysics Data System (ADS)

Hefti, Ryan Alf

Semiconductor quantum dots have a vast array of applications: as fluorescent labels in biological systems, as physical or chemical sensors, as components in photovoltaic technology, and in display devices. An attribute of nearly every quantum dot is its blinking, or fluorescence intermittency, which tends to be a disadvantage in most applications. Despite the fact that blinking has been a nearly universal phenomenon among all types of fluorescent constructs, it is more prevalent in quantum dots than in traditional fluorophores. Furthermore, no unanimously accepted model of quantum dot blinking yet exists. The work encompassed by this dissertation began with an in-depth study of molecular motor protein dynamics in a variety of environments using two specially developed techniques, both of which feature applicability to live cell systems. Parked-beam confocal microscopy was utilized to increase temporal resolution of molecular motor motion dynamics by an order of magnitude over other popular methods. The second technique, fast-scanning confocal microscopy (FSCM), was used for long range observation of motor proteins. While using FSCM on motor protein assays, we discovered an unusual phenomenon. Single quantum dots seemingly communicated with neighboring quantum dots, indicated by a distinct correlation in their blinking patterns. In order to explain this novel correlation phenomenon, the majority of blinking models developed thus far would suggest a dipole-dipole interaction or a Coulomb interaction between singly charged quantum dots. However, our results indicate that the interaction energy is higher than supported by current models, thereby prompting a renewed examination. We propose that the blinking correlation we observed is due to a Coulomb interaction on the order of 3-4 elementary charges per quantum dot and that multiple charging of individual quantum dots may be required to plunge them into a non-emissive state. As a result of charging, charge carriers are displaced into a wide distribution of trap sites in the surrounding matrix, resulting in the expected power-law probability distribution of off times ubiquitous in quantum dots. Our discovery also implies that quantum dot blinking can be controlled, advocating the creation of switchable nanoscale emitters.

Demonstration of blind quantum computing.

PubMed

Barz, Stefanie; Kashefi, Elham; Broadbent, Anne; Fitzsimons, Joseph F; Zeilinger, Anton; Walther, Philip

2012-01-20

Quantum computers, besides offering substantial computational speedups, are also expected to preserve the privacy of a computation. We present an experimental demonstration of blind quantum computing in which the input, computation, and output all remain unknown to the computer. We exploit the conceptual framework of measurement-based quantum computation that enables a client to delegate a computation to a quantum server. Various blind delegated computations, including one- and two-qubit gates and the Deutsch and Grover quantum algorithms, are demonstrated. The client only needs to be able to prepare and transmit individual photonic qubits. Our demonstration is crucial for unconditionally secure quantum cloud computing and might become a key ingredient for real-life applications, especially when considering the challenges of making powerful quantum computers widely available.

Molecular control of pentacene/ZnO photoinduced charge transfer

NASA Astrophysics Data System (ADS)

Spalenka, Josef W.; Paoprasert, Peerasak; Franking, Ryan; Hamers, Robert J.; Gopalan, Padma; Evans, Paul G.

2011-03-01

Photoinduced charge transfer modifies the device properties of illuminated pentacene field effect transistors (FETs) incorporating ZnO quantum dots at the gate insulator/pentacene interface. The transferred charge is trapped on electronic states associated with the ZnO quantum dots, with a steady state population approximately proportional to the rate of organic-inorganic charge transfer. Trapped charge shifts the threshold voltage of the FETs, providing the means to evaluate the rate of organic/inorganic charge transfer and the effects of interface modification. Monolayers of the wide-gap alkane stearic acid and the conjugated oligomer terthiophene attached to the ZnO suppress or permit charge transfer, respectively.

Manipulating quantum coherence of charge states in interacting double-dot Aharonov–Bohm interferometers

NASA Astrophysics Data System (ADS)

Jin, Jinshuang; Wang, Shikuan; Zhou, Jiahuan; Zhang, Wei-Min; Yan, YiJing

2018-04-01

We investigate the dynamics of charge-state coherence in a degenerate double-dot Aharonov–Bohm interferometer with finite inter-dot Coulomb interactions. The quantum coherence of the charge states is found to be sensitive to the transport setup configurations, involving both the single-electron impurity channels and the Coulomb-assisted ones. We numerically demonstrate the emergence of a complete coherence between the two charge states, with the relative phase being continuously controllable through the magnetic flux. Interestingly, a fully coherent charge qubit arises at the double-dots electron pair tunneling resonance condition, where the chemical potential of one electrode is tuned at the center between a single-electron impurity channel and the related Coulomb-assisted channel. This pure quantum state of charge qubit could be experimentally realized at the current–voltage characteristic turnover position, where differential conductance sign changes. We further elaborate the underlying mechanism for both the real-time and the stationary charge-states coherence in the double-dot systems of study.

Quantum Computation: Entangling with the Future

NASA Technical Reports Server (NTRS)

Jiang, Zhang

2017-01-01

Commercial applications of quantum computation have become viable due to the rapid progress of the field in the recent years. Efficient quantum algorithms are discovered to cope with the most challenging real-world problems that are too hard for classical computers. Manufactured quantum hardware has reached unprecedented precision and controllability, enabling fault-tolerant quantum computation. Here, I give a brief introduction on what principles in quantum mechanics promise its unparalleled computational power. I will discuss several important quantum algorithms that achieve exponential or polynomial speedup over any classical algorithm. Building a quantum computer is a daunting task, and I will talk about the criteria and various implementations of quantum computers. I conclude the talk with near-future commercial applications of a quantum computer.

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.

PubMed

Elder, Thomas

2007-11-01

The calculation of Young's modulus of lignin has been examined by subjecting a dimeric model compound to strain, coupled with the determination of energy and stress. The computational results, derived from quantum chemical calculations, are in agreement with available experimental results. Changes in geometry indicate that modifications in dihedral angles occur in response to linear strain. At larger levels of strain, bond rupture is evidenced by abrupt changes in energy, structure, and charge. Based on the current calculations, the bond scission may be occurring through a homolytic reaction between aliphatic carbon atoms. These results may have implications in the reactivity of lignin especially when subjected to processing methods that place large mechanical forces on the structure.

Quantum modeling of ultrafast photoinduced charge separation

NASA Astrophysics Data System (ADS)

Rozzi, Carlo Andrea; Troiani, Filippo; Tavernelli, Ivano

2018-01-01

Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and enzymes or protein activity being prominent examples. Their deep understanding thus represents a mandatory scientific goal. Moreover, controlling the separation of photogenerated charges is a crucial prerequisite in many applicative contexts, including quantum electronics, photo-electrochemical water splitting, photocatalytic dye degradation, and energy conversion. In particular, photoinduced charge separation is the pivotal step driving the storage of sun light into electrical or chemical energy. If properly mastered, these processes may also allow us to achieve a better command of information storage at the nanoscale, as required for the development of molecular electronics, optical switching, or quantum technologies, amongst others. In this Topical Review we survey recent progress in the understanding of ultrafast charge separation from photoexcited states. We report the state-of-the-art of the observation and theoretical description of charge separation phenomena in the ultrafast regime mainly focusing on molecular- and nano-sized solar energy conversion systems. In particular, we examine different proposed mechanisms driving ultrafast charge dynamics, with particular regard to the role of quantum coherence and electron-nuclear coupling, and link experimental observations to theoretical approaches based either on model Hamiltonians or on first principles simulations.

Quantum loop corrections of a charged de Sitter black hole

NASA Astrophysics Data System (ADS)

Naji, J.

2018-03-01

A charged black hole in de Sitter (dS) space is considered and logarithmic corrected entropy used to study its thermodynamics. Logarithmic corrections of entropy come from thermal fluctuations, which play a role of quantum loop correction. In that case we are able to study the effect of quantum loop on black hole thermodynamics and statistics. As a black hole is a gravitational object, it helps to obtain some information about the quantum gravity. The first and second laws of thermodynamics are investigated for the logarithmic corrected case and we find that it is only valid for the charged dS black hole. We show that the black hole phase transition disappears in the presence of logarithmic correction.

Undergraduate computational physics projects on quantum computing

NASA Astrophysics Data System (ADS)

Candela, D.

2015-08-01

Computational projects on quantum computing suitable for students in a junior-level quantum mechanics course are described. In these projects students write their own programs to simulate quantum computers. Knowledge is assumed of introductory quantum mechanics through the properties of spin 1/2. Initial, more easily programmed projects treat the basics of quantum computation, quantum gates, and Grover's quantum search algorithm. These are followed by more advanced projects to increase the number of qubits and implement Shor's quantum factoring algorithm. The projects can be run on a typical laptop or desktop computer, using most programming languages. Supplementing resources available elsewhere, the projects are presented here in a self-contained format especially suitable for a short computational module for physics students.

Simulations of relativistic quantum plasmas using real-time lattice scalar QED

NASA Astrophysics Data System (ADS)

Shi, Yuan; Xiao, Jianyuan; Qin, Hong; Fisch, Nathaniel J.

2018-05-01

Real-time lattice quantum electrodynamics (QED) provides a unique tool for simulating plasmas in the strong-field regime, where collective plasma scales are not well separated from relativistic-quantum scales. As a toy model, we study scalar QED, which describes self-consistent interactions between charged bosons and electromagnetic fields. To solve this model on a computer, we first discretize the scalar-QED action on a lattice, in a way that respects geometric structures of exterior calculus and U(1)-gauge symmetry. The lattice scalar QED can then be solved, in the classical-statistics regime, by advancing an ensemble of statistically equivalent initial conditions in time, using classical field equations obtained by extremizing the discrete action. To demonstrate the capability of our numerical scheme, we apply it to two example problems. The first example is the propagation of linear waves, where we recover analytic wave dispersion relations using numerical spectrum. The second example is an intense laser interacting with a one-dimensional plasma slab, where we demonstrate natural transition from wakefield acceleration to pair production when the wave amplitude exceeds the Schwinger threshold. Our real-time lattice scheme is fully explicit and respects local conservation laws, making it reliable for long-time dynamics. The algorithm is readily parallelized using domain decomposition, and the ensemble may be computed using quantum parallelism in the future.

Multi-Excitonic Quantum Dot Molecules

NASA Astrophysics Data System (ADS)

Scheibner, M.; Stinaff, E. A.; Doty, M. F.; Ware, M. E.; Bracker, A. S.; Gammon, D.; Ponomarev, I. V.; Reinecke, T. L.; Korenev, V. L.

2006-03-01

With the ability to create coupled pairs of quantum dots, the next step towards the realization of semiconductor based quantum information processing devices can be taken. However, so far little knowledge has been gained on these artificial molecules. Our photoluminescence experiments on single InAs/GaAs quantum dot molecules provide the systematics of coupled quantum dots by delineating the spectroscopic features of several key charge configurations in such quantum systems, including X, X^+,X^2+, XX, XX^+ (with X being the neutral exciton). We extract general rules which determine the formation of molecular states of coupled quantum dots. These include the fact that quantum dot molecules provide the possibility to realize various spin configurations and to switch the electron hole exchange interaction on and off by shifting charges inside the molecule. This knowledge will be valuable in developing implementations for quantum information processing.

Kudi: A free open-source python library for the analysis of properties along reaction paths.

PubMed

Vogt-Geisse, Stefan

2016-05-01

With increasing computational capabilities, an ever growing amount of data is generated in computational chemistry that contains a vast amount of chemically relevant information. It is therefore imperative to create new computational tools in order to process and extract this data in a sensible way. Kudi is an open source library that aids in the extraction of chemical properties from reaction paths. The straightforward structure of Kudi makes it easy to use for users and allows for effortless implementation of new capabilities, and extension to any quantum chemistry package. A use case for Kudi is shown for the tautomerization reaction of formic acid. Kudi is available free of charge at www.github.com/stvogt/kudi.

Coherent Charge Transport in Ballistic InSb Nanowire Josephson Junctions

PubMed Central

Li, S.; Kang, N.; Fan, D. X.; Wang, L. B.; Huang, Y. Q.; Caroff, P.; Xu, H. Q.

2016-01-01

Hybrid InSb nanowire-superconductor devices are promising for investigating Majorana modes and topological quantum computation in solid-state devices. An experimental realisation of ballistic, phase-coherent superconductor-nanowire hybrid devices is a necessary step towards engineering topological superconducting electronics. Here, we report on a low-temperature transport study of Josephson junction devices fabricated from InSb nanowires grown by molecular-beam epitaxy and provide a clear evidence for phase-coherent, ballistic charge transport through the nanowires in the junctions. We demonstrate that our devices show gate-tunable proximity-induced supercurrent and clear signatures of multiple Andreev reflections in the differential conductance, indicating phase-coherent transport within the junctions. We also observe periodic modulations of the critical current that can be associated with the Fabry-Pérot interference in the nanowires in the ballistic transport regime. Our work shows that the InSb nanowires grown by molecular-beam epitaxy are of excellent material quality and hybrid superconducting devices made from these nanowires are highly desirable for investigation of the novel physics in topological states of matter and for applications in topological quantum electronics. PMID:27102689

HZETRN: Description of a free-space ion and nucleon transport and shielding computer program

NASA Technical Reports Server (NTRS)

Wilson, John W.; Badavi, Francis F.; Cucinotta, Francis A.; Shinn, Judy L.; Badhwar, Gautam D.; Silberberg, R.; Tsao, C. H.; Townsend, Lawrence W.; Tripathi, Ram K.

1995-01-01

The high-charge-and energy (HZE) transport computer program HZETRN is developed to address the problems of free-space radiation transport and shielding. The HZETRN program is intended specifically for the design engineer who is interested in obtaining fast and accurate dosimetric information for the design and construction of space modules and devices. The program is based on a one-dimensional space-marching formulation of the Boltzmann transport equation with a straight-ahead approximation. The effect of the long-range Coulomb force and electron interaction is treated as a continuous slowing-down process. Atomic (electronic) stopping power coefficients with energies above a few A MeV are calculated by using Bethe's theory including Bragg's rule, Ziegler's shell corrections, and effective charge. Nuclear absorption cross sections are obtained from fits to quantum calculations and total cross sections are obtained with a Ramsauer formalism. Nuclear fragmentation cross sections are calculated with a semiempirical abrasion-ablation fragmentation model. The relation of the final computer code to the Boltzmann equation is discussed in the context of simplifying assumptions. A detailed description of the flow of the computer code, input requirements, sample output, and compatibility requirements for non-VAX platforms are provided.

TopoMS: Comprehensive topological exploration for molecular and condensed-matter systems.

PubMed

Bhatia, Harsh; Gyulassy, Attila G; Lordi, Vincenzo; Pask, John E; Pascucci, Valerio; Bremer, Peer-Timo

2018-06-15

We introduce TopoMS, a computational tool enabling detailed topological analysis of molecular and condensed-matter systems, including the computation of atomic volumes and charges through the quantum theory of atoms in molecules, as well as the complete molecular graph. With roots in techniques from computational topology, and using a shared-memory parallel approach, TopoMS provides scalable, numerically robust, and topologically consistent analysis. TopoMS can be used as a command-line tool or with a GUI (graphical user interface), where the latter also enables an interactive exploration of the molecular graph. This paper presents algorithmic details of TopoMS and compares it with state-of-the-art tools: Bader charge analysis v1.0 (Arnaldsson et al., 01/11/17) and molecular graph extraction using Critic2 (Otero-de-la-Roza et al., Comput. Phys. Commun. 2014, 185, 1007). TopoMS not only combines the functionality of these individual codes but also demonstrates up to 4× performance gain on a standard laptop, faster convergence to fine-grid solution, robustness against lattice bias, and topological consistency. TopoMS is released publicly under BSD License. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Machine learning of molecular electronic properties in chemical compound space

NASA Astrophysics Data System (ADS)

Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; Anatole von Lilienfeld, O.

2013-09-01

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost.

Computer simulations of local anesthetic mechanisms: Quantum chemical investigation of procaine

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

Smith, Jeremy C; Bondar, A.N.; Suhai, Sandor

2007-02-01

A description at the atomic level of detail of the interaction between local anesthetics, lipid membranes and membrane proteins, is essential for understanding the mechanism of local anesthesia. The importance of performing computer simulations to decipher the mechanism of local anesthesia is discussed here in the context of the current status of understanding of the local anesthetics action. As a first step towards accurate simulations of the interaction between local anesthetics, proteins, lipid and water molecules, here we use quantum mechanical methods to assess the charge distribution and structural properties of procaine in the presence and in the absence ofmore » water molecules. The calculations indicate that, in the absence of hydrogen-bonding water molecules, protonated procaine strongly prefers a compact structure enabled by intramolecular hydrogen bonding. In the presence of water molecules the torsional energy pro?le of procaine is modified, and hydrogen bonding to water molecules is favored relative to intra-molecular hydrogen bonding.« less

Blind topological measurement-based quantum computation

PubMed Central

Morimae, Tomoyuki; Fujii, Keisuke

2012-01-01

Blind quantum computation is a novel secure quantum-computing protocol that enables Alice, who does not have sufficient quantum technology at her disposal, to delegate her quantum computation to Bob, who has a fully fledged quantum computer, in such a way that Bob cannot learn anything about Alice's input, output and algorithm. A recent proof-of-principle experiment demonstrating blind quantum computation in an optical system has raised new challenges regarding the scalability of blind quantum computation in realistic noisy conditions. Here we show that fault-tolerant blind quantum computation is possible in a topologically protected manner using the Raussendorf–Harrington–Goyal scheme. The error threshold of our scheme is 4.3×10−3, which is comparable to that (7.5×10−3) of non-blind topological quantum computation. As the error per gate of the order 10−3 was already achieved in some experimental systems, our result implies that secure cloud quantum computation is within reach. PMID:22948818

Quantum computation for solving linear systems

NASA Astrophysics Data System (ADS)

Cao, Yudong

Quantum computation is a subject born out of the combination between physics and computer science. It studies how the laws of quantum mechanics can be exploited to perform computations much more efficiently than current computers (termed classical computers as oppose to quantum computers). The thesis starts by introducing ideas from quantum physics and theoretical computer science and based on these ideas, introducing the basic concepts in quantum computing. These introductory discussions are intended for non-specialists to obtain the essential knowledge needed for understanding the new results presented in the subsequent chapters. After introducing the basics of quantum computing, we focus on the recently proposed quantum algorithm for linear systems. The new results include i) special instances of quantum circuits that can be implemented using current experimental resources; ii) detailed quantum algorithms that are suitable for a broader class of linear systems. We show that for some particular problems the quantum algorithm is able to achieve exponential speedup over their classical counterparts.

Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

NASA Astrophysics Data System (ADS)

Rajbanshi, Biplab; Kar, Moumita; Sarkar, Pallavi; Sarkar, Pranab

2017-10-01

Using the self-consistent charge density-functional based tight-binding (SCC-DFTB) method, coupled with time-dependent density functional theory (TDDFT) calculations, for the first time we explore the possibility of use of phosphorene quantum dots in solar energy harvesting devices. The phosphorene quantum dots-fullerene (PQDs-PCBA) nanocomposites show type-II band alignment indicating spatial separation of charge carriers. The TDDFT calculations also show that the PQD-fullerene nanocomposites seem to be exciting material for future generation solar energy harvester, with extremely fast charge transfer and very poor recombination rate.

Terahertz response in the quantum-Hall-effect regime of a quantum-well-based charge-sensitive infrared phototransistor

NASA Astrophysics Data System (ADS)

Nakagawa, Daisuke; Takizawa, Kazuhiro; Ikushima, Kenji; Kim, Sunmi; Patrashin, Mikhail; Hosako, Iwao; Komiyama, Susumu

2018-04-01

The characteristics of a charge-sensitive infrared phototransistor (CSIP) based on a GaAs/AlGaAs multiple quantum-well (QW) structure are studied under a magnetic field. In the CSIP, the upper QWs serve as a floating gate that is charged by photoexcitation. The photoinduced charges are detected using the resistance of the lowest QW conducting channel. The conducting channel exhibits the integer quantum Hall effect (QHE) in a perpendicular high magnetic field, yielding the magnetic field dependence of the terahertz (THz) response ΔR. We found two different features of ΔR. One is that ΔR switches sign across the QHE plateau, which is explained simply by an increased electron density in the conducting channel. The other feature is observed as an enhanced positive ΔR when a potential barrier is formed in the conducting channel. The latter mechanism can be interpreted as the promotion of edge/bulk scattering due to photoinduced charges. These findings suggest ways to enhance the THz response by using magnetic fields and potential barriers.

Degradation Mechanisms in Blue Phosphorescent Organic Light-Emitting Devices by Exciton-Polaron Interactions: Loss in Quantum Yield versus Loss in Charge Balance.

PubMed

Zhang, Yingjie; Aziz, Hany

2017-01-11

We study the relative importance of deterioration of material quantum yield and charge balance to the electroluminescence stability of PHOLEDs, with a special emphasis on blue devices. Investigations show that the quantum yields of both host and emitter in the emission layer degrade due to exciton-polaron interactions and that the deterioration in material quantum yield plays the primary role in device degradation under operation. On the other hand, the results show that the charge balance factor is also affected by exciton-polaron interactions but only plays a secondary role in determining device stability. Finally, we show that the degradation mechanisms in blue PHOLEDs are fundamentally the same as those in green PHOLEDs. The limited stability of the blue devices is a result of faster deterioration in the quantum yield of the emitter.

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.

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins

PubMed Central

2015-01-01

We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the charge derivation scheme and van der Waals interactions between polar atoms are introduced. Torsion parameters are developed through a generational learning approach, based on gas-phase MP2/cc-pVTZ single-point energies computed of structures optimized by the force field itself rather than the quantum benchmark. In this manner, we sacrifice information about the true quantum minima in order to ensure that the force field maintains optimal agreement with the MP2/cc-pVTZ benchmark for the ensembles it will actually produce in simulations. A means of making the gas-phase torsion parameters compatible with solution-phase IPolQ charges is presented. The ff14ipq model is an alternative to ff99SB and other Amber force fields for protein simulations in programs that accommodate pair-specific Lennard–Jones combining rules. The force field gives strong performance on α-helical and β-sheet oligopeptides as well as globular proteins over microsecond time scale simulations, although it has not yet been tested in conjunction with lipid and nucleic acid models. We show how our choices in parameter development influence the resulting force field and how other choices that may have appeared reasonable would actually have led to poorer results. The tools we developed may also aid in the development of future fixed-charge and even polarizable biomolecular force fields. PMID:25328495

Some foundational aspects of quantum computers and quantum robots.

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

Benioff, P.; Physics

1998-01-01

This paper addresses foundational issues related to quantum computing. The need for a universally valid theory such as quantum mechanics to describe to some extent its own validation is noted. This includes quantum mechanical descriptions of systems that do theoretical calculations (i.e. quantum computers) and systems that perform experiments. Quantum robots interacting with an environment are a small first step in this direction. Quantum robots are described here as mobile quantum systems with on-board quantum computers that interact with environments. Included are discussions on the carrying out of tasks and the division of tasks into computation and action phases. Specificmore » models based on quantum Turing machines are described. Differences and similarities between quantum robots plus environments and quantum computers are discussed.« less

A 2 × 2 quantum dot array with controllable inter-dot tunnel couplings

NASA Astrophysics Data System (ADS)

Mukhopadhyay, Uditendu; Dehollain, Juan Pablo; Reichl, Christian; Wegscheider, Werner; Vandersypen, Lieven M. K.

2018-04-01

The interaction between electrons in arrays of electrostatically defined quantum dots is naturally described by a Fermi-Hubbard Hamiltonian. Moreover, the high degree of tunability of these systems makes them a powerful platform to simulate different regimes of the Hubbard model. However, most quantum dot array implementations have been limited to one-dimensional linear arrays. In this letter, we present a square lattice unit cell of 2 × 2 quantum dots defined electrostatically in an AlGaAs/GaAs heterostructure using a double-layer gate technique. We probe the properties of the array using nearby quantum dots operated as charge sensors. We show that we can deterministically and dynamically control the charge occupation in each quantum dot in the single- to few-electron regime. Additionally, we achieve simultaneous individual control of the nearest-neighbor tunnel couplings over a range of 0-40 μeV. Finally, we demonstrate fast (˜1 μs) single-shot readout of the spin state of electrons in the dots through spin-to-charge conversion via Pauli spin blockade. These advances pave the way for analog quantum simulations in two dimensions, not previously accessible in quantum dot systems.

Quantum computers: Definition and implementations

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

Perez-Delgado, Carlos A.; Kok, Pieter

The DiVincenzo criteria for implementing a quantum computer have been seminal in focusing both experimental and theoretical research in quantum-information processing. These criteria were formulated specifically for the circuit model of quantum computing. However, several new models for quantum computing (paradigms) have been proposed that do not seem to fit the criteria well. Therefore, the question is what are the general criteria for implementing quantum computers. To this end, a formal operational definition of a quantum computer is introduced. It is then shown that, according to this definition, a device is a quantum computer if it obeys the following criteria:more » Any quantum computer must consist of a quantum memory, with an additional structure that (1) facilitates a controlled quantum evolution of the quantum memory; (2) includes a method for information theoretic cooling of the memory; and (3) provides a readout mechanism for subsets of the quantum memory. The criteria are met when the device is scalable and operates fault tolerantly. We discuss various existing quantum computing paradigms and how they fit within this framework. Finally, we present a decision tree for selecting an avenue toward building a quantum computer. This is intended to help experimentalists determine the most natural paradigm given a particular physical implementation.« less

Quantum effects in energy and charge transfer in an artificial photosynthetic complex

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

Ghosh, Pulak Kumar; Smirnov, Anatoly Yu.; Nori, Franco

2011-06-28

We investigate the quantum dynamics of energy and charge transfer in a wheel-shaped artificial photosynthetic antenna-reaction center complex. This complex consists of six light-harvesting chromophores and an electron-acceptor fullerene. To describe quantum effects on a femtosecond time scale, we derive the set of exact non-Markovian equations for the Heisenberg operators of this photosynthetic complex in contact with a Gaussian heat bath. With these equations we can analyze the regime of strong system-bath interactions, where reorganization energies are of the order of the intersite exciton couplings. We show that the energy of the initially excited antenna chromophores is efficiently funneled tomore » the porphyrin-fullerene reaction center, where a charge-separated state is set up in a few picoseconds, with a quantum yield of the order of 95%. In the single-exciton regime, with one antenna chromophore being initially excited, we observe quantum beatings of energy between two resonant antenna chromophores with a decoherence time of {approx}100 fs. We also analyze the double-exciton regime, when two porphyrin molecules involved in the reaction center are initially excited. In this regime we obtain pronounced quantum oscillations of the charge on the fullerene molecule with a decoherence time of about 20 fs (at liquid nitrogen temperatures). These results show a way to directly detect quantum effects in artificial photosynthetic systems.« less

Structural, vibrational spectroscopic and quantum chemical studies on indole-3-carboxaldehyde

NASA Astrophysics Data System (ADS)

Premkumar, R.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The potential energy surface (PES) scan was performed for indole-3-carboxaldehyde (ICA) and the most stable optimized conformer was predicted using DFT/B3LYP method with 6-31G basis set. The vibrational frequencies of ICA were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Fourier transform-Raman spectrometer (FT-Raman). The computed vibrational frequencies were scaled by scaling factors to yield a good agreement with observed vibrational frequencies. The theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular interaction, stability and intramolecular charge transfer of ICA were studied using frontier molecular orbitals (FMOs) analysis and Mulliken atomic charge distribution shows the distribution of the atomic charges. The presence of intramolecular charge transfer was studied using natural bond orbital (NBO) analysis.

Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.

PubMed

Ionescu, Crina-Maria; Geidl, Stanislav; Svobodová Vařeková, Radka; Koča, Jaroslav

2013-10-28

We focused on the parametrization and evaluation of empirical models for fast and accurate calculation of conformationally dependent atomic charges in proteins. The models were based on the electronegativity equalization method (EEM), and the parametrization procedure was tailored to proteins. We used large protein fragments as reference structures and fitted the EEM model parameters using atomic charges computed by three population analyses (Mulliken, Natural, iterative Hirshfeld), at the Hartree-Fock level with two basis sets (6-31G*, 6-31G**) and in two environments (gas phase, implicit solvation). We parametrized and successfully validated 24 EEM models. When tested on insulin and ubiquitin, all models reproduced quantum mechanics level charges well and were consistent with respect to population analysis and basis set. Specifically, the models showed on average a correlation of 0.961, RMSD 0.097 e, and average absolute error per atom 0.072 e. The EEM models can be used with the freely available EEM implementation EEM_SOLVER.

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.

Adaptive Quantum Control of Charge Motion in Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Reitze, David

1998-05-01

Quantum control of electronic wavepacket motion and interactions using ultrafast lasers has moved from the conceptual stage to reality, in large part driven by advances in quantum control theory (R. J. Gordon and S. A. Rice, Ann. Rev. Phys. Chem. (1997), in press.) (M. Shapiro and P. Brumer, J. Chem. Soc. Faraday Trans. V93, 1263 (1997).) (D. Neuhauser and H. Rabitz, Acc. Chem. Res. V26, 496 (1993).) and experimental pulse shaping methods (A. M. Weiner, D. E. Leaird, G. P. Wiederrecht, and K. A. Nelson, Science V247, 412 (1990).) (A. Efimov, C. Schaffer, and D. H. Reitze, J. Opt. Soc. Am VB12, 1968 (1995).). Here, we apply these methods to controlling charge motion in semiconductor heterostructures. Control of coherent charge dynamics in heterostructures enjoys an advantage in that spatial potential profiles can be adjusted almost arbitrarily. Thus, control of charge motion can be exerted by tailoring both the temporal and spatial interactions of the charges with the controlling optical and static fields. In this talk, we demonstrate an experimental feedback loop which adaptively shapes fs pulses in a quantum contol pump-probe experiment, apply it to the control of coherent wavepacket motion in DC-biased asymmetric double quantum well(ADQW) structures, and compare to theoretical predictions of quantum control in ADQWs (N. M. Beach, D. H. Reitze, and J. L. Krause, submitted to Opt. Exp.) (J. L. Krause, D. H. Reitze, G. D. Sanders, A. Kuznetsov, and C. J. Stanton, to appear in Phys. Rev. B).

From Waves to Particle Tracks and Quantum Probabilities

NASA Astrophysics Data System (ADS)

Falkenburg, Brigitte

Here, the measurement methods for identifying massive charged particles are investigated. They have been used from early cosmic ray studies up to the present day. Laws such as the classical Lorentz force and Einstein's relativistic kinematics were established before the rise of quantum mechanics. Later, it became crucial to measure the energy loss of charged particles in matter. In 1930, Bethe developed a semi-classical model based on the quantum mechanics of scattering. In the early 1930s, he and others calculated the passage of charged particles through matter including pair creation and bremsstrahlung. Due to missing trust in quantum electrodynamics, however, only semi-empirical methods were employed in order to estimate the mass and charge from the features of particle tracks. In 1932, Anderson inserted a lead plate into the cloud chamber in order to determine the flight direction and charge of the `positive electron'. In the 1940s, nuclear emulsions helped to resolve puzzles about particle identification and quantum electrodynamics. Later, the measurement theory was extended in a cumulative process by adding conservation laws for dynamic properties, probabilistic quantum formulas for resonances, scattering cross sections, etc. The measurement method was taken over from cosmic ray studies to the era of particle accelerators, and finally taken back from there to astroparticle physics. The measurement methods remained the same, but in the transition from particle to astroparticle physics the focus of interest shifted. Indeed, the experimental methods of both fields explore the grounds of `new physics' in complementary ways.

Quantum walk computation

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

Kendon, Viv

2014-12-04

Quantum versions of random walks have diverse applications that are motivating experimental implementations as well as theoretical studies. Recent results showing quantum walks are “universal for quantum computation” relate to algorithms, to be run on quantum computers. We consider whether an experimental implementation of a quantum walk could provide useful computation before we have a universal quantum computer.

Quantum simulations with noisy quantum computers

NASA Astrophysics Data System (ADS)

Gambetta, Jay

Quantum computing is a new computational paradigm that is expected to lie beyond the standard model of computation. This implies a quantum computer can solve problems that can't be solved by a conventional computer with tractable overhead. To fully harness this power we need a universal fault-tolerant quantum computer. However the overhead in building such a machine is high and a full solution appears to be many years away. Nevertheless, we believe that we can build machines in the near term that cannot be emulated by a conventional computer. It is then interesting to ask what these can be used for. In this talk we will present our advances in simulating complex quantum systems with noisy quantum computers. We will show experimental implementations of this on some small quantum computers.

An electrically reconfigurable logic gate intrinsically enabled by spin-orbit materials.

PubMed

Kazemi, Mohammad

2017-11-10

The spin degree of freedom in magnetic devices has been discussed widely for computing, since it could significantly reduce energy dissipation, might enable beyond Von Neumann computing, and could have applications in quantum computing. For spin-based computing to become widespread, however, energy efficient logic gates comprising as few devices as possible are required. Considerable recent progress has been reported in this area. However, proposals for spin-based logic either require ancillary charge-based devices and circuits in each individual gate or adopt principals underlying charge-based computing by employing ancillary spin-based devices, which largely negates possible advantages. Here, we show that spin-orbit materials possess an intrinsic basis for the execution of logic operations. We present a spin-orbit logic gate that performs a universal logic operation utilizing the minimum possible number of devices, that is, the essential devices required for representing the logic operands. Also, whereas the previous proposals for spin-based logic require extra devices in each individual gate to provide reconfigurability, the proposed gate is 'electrically' reconfigurable at run-time simply by setting the amplitude of the clock pulse applied to the gate. We demonstrate, analytically and numerically with experimentally benchmarked models, that the gate performs logic operations and simultaneously stores the result, realizing the 'stateful' spin-based logic scalable to ultralow energy dissipation.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network.

PubMed

Goto, Hayato

2016-02-22

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

NASA Astrophysics Data System (ADS)

Goto, Hayato

2016-02-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence.

Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model.

PubMed

Silva, Arnaldo F; Richter, Wagner E; Meneses, Helen G C; Bruns, Roy E

2014-11-14

Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

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

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlapmore » matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.« less

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.

PubMed

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Ångstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview.

PubMed

Riniker, Sereina

2018-03-26

In molecular dynamics or Monte Carlo simulations, the interactions between the particles (atoms) in the system are described by a so-called force field. The empirical functional form of classical fixed-charge force fields dates back to 1969 and remains essentially unchanged. In a fixed-charge force field, the polarization is not modeled explicitly, i.e. the effective partial charges do not change depending on conformation and environment. This simplification allows, however, a dramatic reduction in computational cost compared to polarizable force fields and in particular quantum-chemical modeling. The past decades have shown that simulations employing carefully parametrized fixed-charge force fields can provide useful insights into biological and chemical questions. This overview focuses on the four major force-field families, i.e. AMBER, CHARMM, GROMOS, and OPLS, which are based on the same classical functional form and are continuously improved to the present day. The overview is aimed at readers entering the field of (bio)molecular simulations. More experienced users may find the comparison and historical development of the force-field families interesting.

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

PubMed Central

2015-01-01

Despite decades of investigations, the principal mechanisms responsible for the high affinity and specificity of proteins for key physiological cations K+, Na+, and Ca2+ remain a hotly debated topic. At the core of the debate is an apparent need (or lack thereof) for an accurate description of the electrostatic response of the charge distribution in a protein to the binding of an ion. These effects range from partial electronic polarization of the directly ligating atoms to long-range effects related to partial charge transfer and electronic delocalization effects. While accurate modeling of cation recognition by metalloproteins warrants the use of quantum-mechanics (QM) calculations, the most popular approximations used in major biomolecular simulation packages rely on the implicit modeling of electronic polarization effects. That is, high-level QM computations for ion binding to proteins are desirable, but they are often unfeasible, because of the large size of the reactive-site models and the need to sample conformational space exhaustively at finite temperature. Several solutions to this challenge have been proposed in the field, ranging from the recently developed Drude polarizable force-field for simulations of metalloproteins to approximate tight-binding density functional theory (DFTB). To delineate the usefulness of different approximations, we examined the accuracy of three recent and commonly used theoretical models and numerical algorithms, namely, CHARMM C36, the latest developed Drude polarizable force fields, and DFTB3 with the latest 3OB parameters. We performed MD simulations for 30 cation-selective proteins with high-resolution X-ray structures to create ensembles of structures for analysis with different levels of theory, e.g., additive and polarizable force fields, DFTB3, and DFT. The results from DFT computations were used to benchmark CHARMM C36, Drude, and DFTB3 performance. The explicit modeling of quantum effects unveils the key electrostatic properties of the protein sites and the importance of specific ion-protein interactions. One of the most interesting findings is that secondary coordination shells of proteins are noticeably perturbed in a cation-dependent manner, showing significant delocalization and long-range effects of charge transfer and polarization upon binding Ca2+. PMID:26574284

The persistent current and energy spectrum on a driven mesoscopic LC-circuit with Josephson junction

NASA Astrophysics Data System (ADS)

Pahlavanias, Hassan

2018-03-01

The quantum theory for a mesoscopic electric circuit including a Josephson junction with charge discreteness is studied. By considering coupling energy of the mesoscopic capacitor in Josephson junction device, a Hamiltonian describing the dynamics of a quantum mesoscopic electric LC-circuit with charge discreteness is introduced. We first calculate the persistent current on a quantum driven ring including Josephson junction. Then we obtain the persistent current and energy spectrum of a quantum mesoscopic electrical circuit which includes capacitor, inductor, time-dependent external source and Josephson junction.

Electrical control of optical orientation of neutral and negatively charged excitons in an n -type semiconductor quantum well

NASA Astrophysics Data System (ADS)

Dzhioev, R. I.; Korenev, V. L.; Lazarev, M. V.; Sapega, V. F.; Gammon, D.; Bracker, A. S.

2007-01-01

We report electric field induced increase of spin orientation of negatively charged excitons (trions) localized in n -type GaAs/AlGaAs quantum well. Under resonant excitation of free neutral heavy-hole excitons, the polarization of trions increases dramatically with electrical injection of electrons. The polarization enhancement correlates strongly with trion/exciton luminescence intensity ratio. This effect results from a very efficient trapping of free neutral excitons by the quantum well interfacial fluctuations (“natural” quantum dots) containing resident electrons.

Capture and Emission of Charge Carriers by Quantum Well

NASA Astrophysics Data System (ADS)

Davydov, V. N.; Karankevich, O. A.

2018-06-01

The interaction of electrons from the conduction band of the barrier layer of a LED heterostructure with the quantum well size-quantization level described by the capture time and emission time of charge carriers is considered. Relaxation of an excess energy upon capture and emission of charge carriers occurs as a result of their collisions with phonons of the quantum well substance and the "barrier layer-quantum well" interface. Analytical expressions are obtained for the interaction times, taking into account the depth of the sizequantization level, involved in the interaction with electrons, and the width of the well. Numerical estimates show that in real conditions, the capture time is shorter than the emission time, and this difference increases with increasing depth of the level. At shallow depths, the capture and emission times are comparable.

Polarization spectroscopy of positive and negative trions in an InAs quantum dot

NASA Astrophysics Data System (ADS)

Ware, Morgan E.; Bracker, Allan S.; Stinaff, Eric; Gammon, Daniel; Gershoni, David; Korenev, Vladimir L.

2005-02-01

Using polarization-sensitive photoluminescence and photoluminescence excitation spectroscopy, we study single InAs/GaAs self-assembled quantum dots. The dots were embedded in an n-type, Schottky diode structure allowing for control of the charge state. We present here the exciton, singly charged exciton (positive and negative trions), and the twice negatively charged exciton. For non-resonant excitation below the wetting layer, we observed a large degree of polarization memory from the radiative recombination of both the positive and negative trions. In excitation spectra, through the p-shell, we have found several sharp resonances in the emission from the s-shell recombination of the dot in all charged states. Some of these excitation resonances exhibit strong coulomb shifts upon addition of charges into the quantum dot. One particular resonance of the negatively charged trion was found to exhibit a fine structure doublet under circular polarization. This observation is explained in terms of resonant absorption into the triplet states of the negative trion.

Computation and Dynamics: Classical and Quantum

NASA Astrophysics Data System (ADS)

Kisil, Vladimir V.

2010-05-01

We discuss classical and quantum computations in terms of corresponding Hamiltonian dynamics. This allows us to introduce quantum computations which involve parallel processing of both: the data and programme instructions. Using mixed quantum-classical dynamics we look for a full cost of computations on quantum computers with classical terminals.

Electrostatic and Quantum Transport Simulations of Quantum Point Contacts in the Integer Quantum Hall Regime

NASA Astrophysics Data System (ADS)

Sahasrabudhe, Harshad; Fallahi, Saeed; Nakamura, James; Povolotskyi, Michael; Novakovic, Bozidar; Rahman, Rajib; Manfra, Michael; Klimeck, Gerhard

Quantum Point Contacts (QPCs) are extensively used in semiconductor devices for charge sensing, tunneling and interference experiments. Fabry-Pérot interferometers containing 2 QPCs have applications in quantum computing, in which electrons/quasi-particles undergo interference due to back-scattering from the QPCs. Such experiments have turned out to be difficult because of the complex structure of edge states near the QPC boundary. We present realistic simulations of the edge states in QPCs based on GaAs/AlGaAs heterostructures, which can be used to predict conductance and edge state velocities. Conduction band profile is obtained by solving decoupled effective mass Schrödinger and Poisson equations self-consistently on a finite element mesh of a realistic geometry. In the integer quantum Hall regime, we obtain compressible and in-compressible regions near the edges. We then use the recursive Green`s function algorithm to solve Schrödinger equation with open boundary conditions for calculating transmission and local current density in the QPCs. Impurities are treated by inserting bumps in the potential with a Gaussian distribution. We compare observables with experiments for fitting some adjustable parameters. The authors would like to thank Purdue Research Foundation and Purdue Center for Topological Materials for their support.

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.

ASCR Workshop on Quantum Computing for Science

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

Aspuru-Guzik, Alan; Van Dam, Wim; Farhi, Edward

This report details the findings of the DOE ASCR Workshop on Quantum Computing for Science that was organized to assess the viability of quantum computing technologies to meet the computational requirements of the DOE’s science and energy mission, and to identify the potential impact of quantum technologies. The workshop was held on February 17-18, 2015, in Bethesda, MD, to solicit input from members of the quantum computing community. The workshop considered models of quantum computation and programming environments, physical science applications relevant to DOE's science mission as well as quantum simulation, and applied mathematics topics including potential quantum algorithms formore » linear algebra, graph theory, and machine learning. This report summarizes these perspectives into an outlook on the opportunities for quantum computing to impact problems relevant to the DOE’s mission as well as the additional research required to bring quantum computing to the point where it can have such impact.« less

Experiments testing macroscopic quantum superpositions must be slow

PubMed Central

Mari, Andrea; De Palma, Giacomo; Giovannetti, Vittorio

2016-01-01

We consider a thought experiment where the preparation of a macroscopically massive or charged particle in a quantum superposition and the associated dynamics of a distant test particle apparently allow for superluminal communication. We give a solution to the paradox which is based on the following fundamental principle: any local experiment, discriminating a coherent superposition from an incoherent statistical mixture, necessarily requires a minimum time proportional to the mass (or charge) of the system. For a charged particle, we consider two examples of such experiments, and show that they are both consistent with the previous limitation. In the first, the measurement requires to accelerate the charge, that can entangle with the emitted photons. In the second, the limitation can be ascribed to the quantum vacuum fluctuations of the electromagnetic field. On the other hand, when applied to massive particles our result provides an indirect evidence for the existence of gravitational vacuum fluctuations and for the possibility of entangling a particle with quantum gravitational radiation. PMID:26959656

Charge Redistribution from Anomalous Magnetovorticity Coupling

DOE PAGES

Hattori, Koichi; Yin, Yi

2016-10-05

Here, we investigate novel transport phenomena in a chiral fluid originated from an interplay between a vorticity and strong magnetic field, which induces a redistribution of vector charges in the system and an axial current along the magnetic field. The corresponding transport coefficients are obtained from an energy-shift argument for the chiral fermions in the lowest Landau level due to a spin-vorticity coupling and also from diagrammatic computations on the basis of the linear response theory. Based on consistent results from both methods, we also observe that the transport coefficients are proportional to the anomaly coefficient and are independent ofmore » temperature and chemical potential. Finally, we speculate that these transport phenomena are connected to quantum anomaly.« less

Novel Principles and the Charge-Symmetric Design of Dirac's Quantum Mechanics: I. Enhanced Eriksen's Theorem and the Universal Charge-Index Formalism for Dirac's Equation in (Strong) External Static Fields

NASA Astrophysics Data System (ADS)

Kononets, Yu. V.

2016-12-01

The presented enhanced version of Eriksen's theorem defines an universal transform of the Foldy-Wouthuysen type and in any external static electromagnetic field (ESEMF) reveals a discrete symmetry of Dirac's equation (DE), responsible for existence of a highly influential conserved quantum number—the charge index distinguishing two branches of DE spectrum. It launches the charge-index formalism (CIF) obeying the charge-index conservation law (CICL). Via its unique ability to manipulate each spectrum branch independently, the CIF creates a perfect charge-symmetric architecture of Dirac's quantum mechanics (DQM), which resolves all the riddles of the standard DE theory (SDET). Besides the abstract CIF algebra, the paper discusses: (1) the novel accurate charge-symmetric definition of the electric-current density; (2) DE in the true-particle representation, where electrons and positrons coexist on equal footing; (3) flawless "natural" scheme of second quantization; and (4) new physical grounds for the Fermi-Dirac statistics. As a fundamental quantum law, the CICL originates from the kinetic-energy sign conservation and leads to a novel single-particle physics in strong-field situations. Prohibiting Klein's tunneling (KT) in Klein's zone via the CICL, the precise CIF algebra defines a new class of weakly singular DE solutions, strictly confined in the coordinate space and experiencing the total reflection from the potential barrier.

Per-Olov Löwdin - father of quantum chemistry

NASA Astrophysics Data System (ADS)

Brändas, Erkki J.

2017-09-01

During 2016, we celebrate the 100th anniversary of the birth of Per-Olov Löwdin. He was appointed to the first Lehrstuhl in quantum chemistry at Uppsala University in 1960. Löwdin introduced quantum chemistry as a field in its own right by formulating its goals, establishing fundamental concepts, like the correlation energy, the method of configuration interaction, reduced density matrices, natural spin orbitals, charge and bond order matrices, symmetric orthogonalisation, and generalised self-consistent fields. His exposition of partitioning technique and perturbation theory, wave and reaction operators and associated non-linear summation techniques, introduced mathematical rigour and deductive order in the interpretative organisation of the new field. He brought the first computer to Uppsala University and pioneered the initiation of 'electronic brains' and anticipated their significance for quantum chemistry. Perhaps his single most influential contribution to the field was his education of two generations of future faculty in quantum chemistry through Summer Schools in the Scandinavian Mountains, Winter Institutes at Sanibel Island in the Gulf of Mexico. Per-Olov Löwdin founded the book series Advances in Quantum Chemistry and the International Journal of Quantum Chemistry. The evolution of quantum chemistry is appraised, starting from a collection of cross-disciplinary applications of quantum mechanics to the technologically advanced and predominant field of today, virtually used in all branches of chemistry. The scientific work of Per-Olov Löwdin has been crucial for the development of this new important province of science.

Flow Ambiguity: A Path Towards Classically Driven Blind Quantum Computation

NASA Astrophysics Data System (ADS)

Mantri, Atul; Demarie, Tommaso F.; Menicucci, Nicolas C.; Fitzsimons, Joseph F.

2017-07-01

Blind quantum computation protocols allow a user to delegate a computation to a remote quantum computer in such a way that the privacy of their computation is preserved, even from the device implementing the computation. To date, such protocols are only known for settings involving at least two quantum devices: either a user with some quantum capabilities and a remote quantum server or two or more entangled but noncommunicating servers. In this work, we take the first step towards the construction of a blind quantum computing protocol with a completely classical client and single quantum server. Specifically, we show how a classical client can exploit the ambiguity in the flow of information in measurement-based quantum computing to construct a protocol for hiding critical aspects of a computation delegated to a remote quantum computer. This ambiguity arises due to the fact that, for a fixed graph, there exist multiple choices of the input and output vertex sets that result in deterministic measurement patterns consistent with the same fixed total ordering of vertices. This allows a classical user, computing only measurement angles, to drive a measurement-based computation performed on a remote device while hiding critical aspects of the computation.

One-way quantum computing in superconducting circuits

NASA Astrophysics Data System (ADS)

Albarrán-Arriagada, F.; Alvarado Barrios, G.; Sanz, M.; Romero, G.; Lamata, L.; Retamal, J. C.; Solano, E.

2018-03-01

We propose a method for the implementation of one-way quantum computing in superconducting circuits. Measurement-based quantum computing is a universal quantum computation paradigm in which an initial cluster state provides the quantum resource, while the iteration of sequential measurements and local rotations encodes the quantum algorithm. Up to now, technical constraints have limited a scalable approach to this quantum computing alternative. The initial cluster state can be generated with available controlled-phase gates, while the quantum algorithm makes use of high-fidelity readout and coherent feedforward. With current technology, we estimate that quantum algorithms with above 20 qubits may be implemented in the path toward quantum supremacy. Moreover, we propose an alternative initial state with properties of maximal persistence and maximal connectedness, reducing the required resources of one-way quantum computing protocols.

0-π phase-controllable thermal Josephson junction

NASA Astrophysics Data System (ADS)

Fornieri, Antonio; Timossi, Giuliano; Virtanen, Pauli; Solinas, Paolo; Giazotto, Francesco

2017-05-01

Two superconductors coupled by a weak link support an equilibrium Josephson electrical current that depends on the phase difference ϕ between the superconducting condensates. Yet, when a temperature gradient is imposed across the junction, the Josephson effect manifests itself through a coherent component of the heat current that flows opposite to the thermal gradient for |ϕ| < π/2 (refs 2-4). The direction of both the Josephson charge and heat currents can be inverted by adding a π shift to ϕ. In the static electrical case, this effect has been obtained in a few systems, for example via a ferromagnetic coupling or a non-equilibrium distribution in the weak link. These structures opened new possibilities for superconducting quantum logic and ultralow-power superconducting computers. Here, we report the first experimental realization of a thermal Josephson junction whose phase bias can be controlled from 0 to π. This is obtained thanks to a superconducting quantum interferometer that allows full control of the direction of the coherent energy transfer through the junction. This possibility, in conjunction with the completely superconducting nature of our system, provides temperature modulations with an unprecedented amplitude of ∼100 mK and transfer coefficients exceeding 1 K per flux quantum at 25 mK. Then, this quantum structure represents a fundamental step towards the realization of caloritronic logic components such as thermal transistors, switches and memory devices. These elements, combined with heat interferometers and diodes, would complete the thermal conversion of the most important phase-coherent electronic devices and benefit cryogenic microcircuits requiring energy management, such as quantum computing architectures and radiation sensors.

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: quantum chemical insights into a bromide-catalyzed pathway.

PubMed

Trogolo, Daniela; Mishra, Brijesh Kumar; Heeb, Michèle B; von Gunten, Urs; Arey, J Samuel

2015-04-07

During ozonation of drinking water, the fungicide metabolite N,N-dimethylsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical mechanism proposed previously to describe this transformation. Stopped-flow experiments indicate a pK(a) = 10.4 for DMS. Experiments show that hypobromous acid (HOBr), generated by ozone oxidation of naturally occurring bromide, brominates the deprotonated DMS(-) anion with a near-diffusion controlled rate constant (7.1 ± 0.6 × 10(8) M(-1) s(-1)), forming Br-DMS(-) anion. According to quantum chemical calculations, Br-DMS has a pK(a) ∼ 9.0 and thus remains partially deprotonated at neutral pH. The anionic Br-DMS(-) bromamine can react with ozone with a high rate constant (10(5 ± 2.5) M(-1) s(-1)), forming the reaction intermediate (BrNO)(SO2)N(CH3)2(-). This intermediate resembles a loosely bound complex between an electrophilic nitrosyl bromide (BrNO) molecule and an electron-rich dimethylaminosulfinate ((SO2)N(CH3)2(-)) fragment, based on inspection of computed natural charges and geometric parameters. This fragile complex undergoes immediate (10(10 ± 2.5) s(-1)) reaction by two branches: an exothermic channel that produces NDMA, and an entropy-driven channel giving non-NDMA products. Computational results bring new insights into the electronic nature, chemical equilibria, and kinetics of the elementary reactions of this pathway, enabled by computed energies of structures that are not possible to access experimentally.

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.

Quantum-Enhanced Cyber Security: Experimental Computation on Quantum-Encrypted Data

DTIC Science & Technology

2017-03-02

AFRL-AFOSR-UK-TR-2017-0020 Quantum-Enhanced Cyber Security: Experimental Computation on Quantum-Encrypted Data Philip Walther UNIVERSITT WIEN Final...REPORT TYPE Final 3. DATES COVERED (From - To) 15 Oct 2015 to 31 Dec 2016 4. TITLE AND SUBTITLE Quantum-Enhanced Cyber Security: Experimental Computation...FORM SF 298 Final Report for FA9550-1-6-1-0004 Quantum-enhanced cyber security: Experimental quantum computation with quantum-encrypted data

Computing quantum discord is NP-complete

NASA Astrophysics Data System (ADS)

Huang, Yichen

2014-03-01

We study the computational complexity of quantum discord (a measure of quantum correlation beyond entanglement), and prove that computing quantum discord is NP-complete. Therefore, quantum discord is computationally intractable: the running time of any algorithm for computing quantum discord is believed to grow exponentially with the dimension of the Hilbert space so that computing quantum discord in a quantum system of moderate size is not possible in practice. As by-products, some entanglement measures (namely entanglement cost, entanglement of formation, relative entropy of entanglement, squashed entanglement, classical squashed entanglement, conditional entanglement of mutual information, and broadcast regularization of mutual information) and constrained Holevo capacity are NP-hard/NP-complete to compute. These complexity-theoretic results are directly applicable in common randomness distillation, quantum state merging, entanglement distillation, superdense coding, and quantum teleportation; they may offer significant insights into quantum information processing. Moreover, we prove the NP-completeness of two typical problems: linear optimization over classical states and detecting classical states in a convex set, providing evidence that working with classical states is generically computationally intractable.

Optical spin-to-orbital angular momentum conversion in ultra-thin metasurfaces with arbitrary topological charges

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

Bouchard, Frédéric; De Leon, Israel; Schulz, Sebastian A.

Orbital angular momentum associated with the helical phase-front of optical beams provides an unbounded “space” for both classical and quantum communications. Among the different approaches to generate and manipulate orbital angular momentum states of light, coupling between spin and orbital angular momentum allows a faster manipulation of orbital angular momentum states because it depends on manipulating the polarisation state of light, which is simpler and generally faster than manipulating conventional orbital angular momentum generators. In this work, we design and fabricate an ultra-thin spin-to-orbital angular momentum converter, based on plasmonic nano-antennas and operating in the visible wavelength range that ismore » capable of converting spin to an arbitrary value of orbital angular momentum ℓ. The nano-antennas are arranged in an array with a well-defined geometry in the transverse plane of the beam, possessing a specific integer or half-integer topological charge q. When a circularly polarised light beam traverses this metasurface, the output beam polarisation switches handedness and the orbital angular momentum changes in value by ℓ=±2qℏ per photon. We experimentally demonstrate ℓ values ranging from ±1 to ±25 with conversion efficiencies of 8.6% ± 0.4%. Our ultra-thin devices are integratable and thus suitable for applications in quantum communications, quantum computations, and nano-scale sensing.« less

The Robin Hood method - A novel numerical method for electrostatic problems based on a non-local charge transfer

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

Lazic, Predrag; Stefancic, Hrvoje; Abraham, Hrvoje

2006-03-20

We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, although significant conceptual differences exist with respect to this class of methods. The method achieves equipotentiality of conducting surfaces by iterative non-local charge transfer. For each of the conducting surfaces, non-local charge transfers are performed between surface elements, which differ the most from the targeted equipotentiality of the surface. The method is tested against analytical solutions and its wide range of application is demonstrated. The method has appealing technical characteristics. For the problemmore » with N surface elements, the computational complexity of the method essentially scales with N {sup {alpha}}, where {alpha} < 2, the required computer memory scales with N, while the error of the potential decreases exponentially with the number of iterations for many orders of magnitude of the error, without the presence of the Critical Slowing Down. The Robin Hood method could prove useful in other classical or even quantum problems. Some future development ideas for possible applications outside electrostatics are addressed.« less

Optical pumping and negative luminescence polarization in charged GaAs quantum dots

NASA Astrophysics Data System (ADS)

Shabaev, Andrew; Stinaff, Eric A.; Bracker, Allan S.; Gammon, Daniel; Efros, Alexander L.; Korenev, Vladimir L.; Merkulov, Igor

2009-01-01

Optical pumping of electron spins and negative photoluminescence polarization are observed when interface quantum dots in a GaAs quantum well are excited nonresonantly by circularly polarized light. Both observations can be explained by the formation of long-lived dark excitons through hole spin relaxation in the GaAs quantum well prior to exciton capture. In this model, optical pumping of resident electron spins is caused by capture of dark excitons and recombination in charged quantum dots. Negative polarization results from accumulation of dark excitons in the quantum well and is enhanced by optical pumping. The dark exciton model describes the experimental results very well, including intensity and bias dependence of the photoluminescence polarization and the Hanle effect.

Enhanced hot-carrier cooling and ultrafast spectral diffusion in strongly coupled PbSe quantum-dot solids.

PubMed

Gao, Yunan; Talgorn, Elise; Aerts, Michiel; Trinh, M Tuan; Schins, Juleon M; Houtepen, Arjan J; Siebbeles, Laurens D A

2011-12-14

PbSe quantum-dot solids are of great interest for low cost and efficient photodetectors and solar cells. We have prepared PbSe quantum-dot solids with high charge carrier mobilities using layer-by-layer dip-coating with 1,2-ethanediamine as substitute capping ligands. Here we present a time and energy resolved transient absorption spectroscopy study on the kinetics of photogenerated charge carriers, focusing on 0-5 ps after photoexcitation. We compare the observed carrier kinetics to those for quantum dots in dispersion and show that the intraband carrier cooling is significantly faster in quantum-dot solids. In addition we find that carriers diffuse from higher to lower energy sites in the quantum-dot solid within several picoseconds.

Quantum Computation

NASA Astrophysics Data System (ADS)

Aharonov, Dorit

In the last few years, theoretical study of quantum systems serving as computational devices has achieved tremendous progress. We now have strong theoretical evidence that quantum computers, if built, might be used as a dramatically powerful computational tool, capable of performing tasks which seem intractable for classical computers. This review is about to tell the story of theoretical quantum computation. I l out the developing topic of experimental realizations of the model, and neglected other closely related topics which are quantum information and quantum communication. As a result of narrowing the scope of this paper, I hope it has gained the benefit of being an almost self contained introduction to the exciting field of quantum computation. The review begins with background on theoretical computer science, Turing machines and Boolean circuits. In light of these models, I define quantum computers, and discuss the issue of universal quantum gates. Quantum algorithms, including Shor's factorization algorithm and Grover's algorithm for searching databases, are explained. I will devote much attention to understanding what the origins of the quantum computational power are, and what the limits of this power are. Finally, I describe the recent theoretical results which show that quantum computers maintain their complexity power even in the presence of noise, inaccuracies and finite precision. This question cannot be separated from that of quantum complexity because any realistic model will inevitably be subjected to such inaccuracies. I tried to put all results in their context, asking what the implications to other issues in computer science and physics are. In the end of this review, I make these connections explicit by discussing the possible implications of quantum computation on fundamental physical questions such as the transition from quantum to classical physics.

Light sensitive memristor with bi-directional and wavelength-dependent conductance control

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

Maier, P.; Hartmann, F., E-mail: fabian.hartmann@physik.uni-wuerzburg.de; Emmerling, M.

2016-07-11

We report the optical control of localized charge on positioned quantum dots in an electro-photo-sensitive memristor. Interband absorption processes in the quantum dot barrier matrix lead to photo-generated electron-hole-pairs that, depending on the applied bias voltage, charge or discharge the quantum dots and hence decrease or increase the conductance. Wavelength-dependent conductance control is observed by illumination with red and infrared light, which leads to charging via interband and discharging via intraband absorption. The presented memristor enables optical conductance control and may thus be considered for sensory applications in artificial neural networks as light-sensitive synapses or optically tunable memories.

Theory of Spin States of Quantum Dot Molecules

NASA Astrophysics Data System (ADS)

Ponomarev, I. V.; Reinecke, T. L.; Scheibner, M.; Stinaff, E. A.; Bracker, A. S.; Doty, M. F.; Gammon, D.; Korenev, V. L.

2007-04-01

The photoluminescence spectrum of an asymmetric pair of coupled InAs quantum dots in an applied electric field shows a rich pattern of level anticrossings, crossings and fine structure that can be understood as a superposition of charge and spin configurations. We present a theoretical model that provides a description of the energy positions and intensities of the optical transitions in exciton, biexciton and charged exciton states of coupled quantum dots molecules.

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

PubMed

Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

2016-05-10

Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

Vibrational inelastic and charge transfer processes in H++H2 system: An ab initio study

NASA Astrophysics Data System (ADS)

Amaran, Saieswari; Kumar, Sanjay

2007-12-01

State-resolved differential cross sections, total and integral cross sections, average vibrational energy transfer, and the relative probabilities are computed for the H++H2 system using the newly obtained ab initio potential energy surfaces at the full CI/cc-pVQZ level of accuracy which allow for both the direct vibrational inelastic and the charge transfer processes. The quantum dynamics is treated within the vibrational close-coupling infinite-order-sudden approximation approach using the two ab initio quasidiabatic potential energy surfaces. The computed collision attributes for both the processes are compared with the available state-to-state scattering experiments at Ec.m.=20eV. The results are in overall good agreement with most of the observed scattering features such as rainbow positions, integral cross sections, and relative vibrational energy transfers. A comparison with the earlier theoretical study carried out on the semiempirical surfaces (diatomics in molecules) is also made to illustrate the reliability of the potential energy surfaces used in the present work.

Holography, black holes and condensed matter physics

NASA Astrophysics Data System (ADS)

Gentle, Simon Adam

In this thesis we employ holographic techniques to explore strongly-coupled quantum field theories at non-zero temperature and density. First we consider a state dual to a charged black hole with planar horizon and compute retarded Green's functions for conserved currents in the shear channel. We demonstrate the intricate motion of their poles and stress the importance of the residues at the poles beyond the hydrodynamic regime. We then explore the collective excitations of holographic quantum liquids arising on D3/D5 and D3/D7 brane intersections as a function of temperature and magnetic field in the probe limit. We observe a crossover from hydrodynamic charge diffusion to a sound mode similar to the zero sound mode in the collisionless regime of a Landau Fermi liquid. The location of this crossover is approximately independent of the magnetic field. The sound mode has a gap proportional to the magnetic field, leading to strong suppression of spectral weight for intermediate frequencies and sufficiently large magnetic fields. In the second part we explore the solution space of AdS gravity in the hope of learning general lessons about such theories. First we study charged scalar solitons in global AdS4. These solutions have a rich phase space and exhibit critical behaviour as a function of the scalar charge and scalar boundary conditions. We demonstrate how the planar limit of global solitons coincides generically with the zero-temperature limit of black branes with charged scalar hair. We exhibit these features in both phenomenological models and consistent truncations of eleven-dimensional supergravity. We then discover new branches of hairy black brane in SO(6) gauged supergravity. Despite the imbalance provided by three chemical potentials conjugate to the three R-charges, there is always at least one branch with charged scalar hair, emerging at a temperature where the normal phase is locally thermodynamically stable.

Solvent dielectric effect and side chain mutation on the structural stability of Burkholderia cepacia lipase active site: a quantum mechanical/molecular mechanics study.

PubMed

Tahan, A; Monajjemi, M

2011-12-01

Quantum mechanical and molecular dynamics methods were used to analyze the structure and stability of neutral and zwitterionic configurations of the extracted active site sequence from a Burkholderia cepacia lipase, histidyl-seryl-glutamin (His86-Ser87-Gln88) and its mutated form, histidyl-cysteyl-glutamin (His86-Cys87-Gln88) in vacuum and different solvents. The effects of solvent dielectric constant, explicit and implicit water molecules and side chain mutation on the structure and stability of this sequence in both neutral and zwitterionic forms are represented. The quantum mechanics computations represent that the relative stability of zwitterionic and neutral configurations depends on the solvent structure and its dielectric constant. Therefore, in vacuum and the considered non-polar solvents, the neutral form of the interested sequences is more stable than the zwitterionic form, while their zwitterionic form is more stable than the neutral form in the aqueous solution and the investigated polar solvents in most cases. However, on the potential energy surfaces calculated, there is a barrier to proton transfer from the positively charged ammonium group to the negatively charged carboxylat group or from the ammonium group to the adjacent carbonyl oxygen and or from side chain oxygen and sulfur to negatively charged carboxylat group. Molecular dynamics simulations (MD) were also performed by using periodic boundary conditions for the zwitterionic configuration of the hydrated molecules in a box of water molecules. The obtained results demonstrated that the presence of explicit water molecules provides the more compact structures of the studied molecules. These simulations also indicated that side chain mutation and replacement of sulfur with oxygen leads to reduction of molecular flexibility and packing.

Error Sensitivity to Environmental Noise in Quantum Circuits for Chemical State Preparation.

PubMed

Sawaya, Nicolas P D; Smelyanskiy, Mikhail; McClean, Jarrod R; Aspuru-Guzik, Alán

2016-07-12

Calculating molecular energies is likely to be one of the first useful applications to achieve quantum supremacy, performing faster on a quantum than a classical computer. However, if future quantum devices are to produce accurate calculations, errors due to environmental noise and algorithmic approximations need to be characterized and reduced. In this study, we use the high performance qHiPSTER software to investigate the effects of environmental noise on the preparation of quantum chemistry states. We simulated 18 16-qubit quantum circuits under environmental noise, each corresponding to a unitary coupled cluster state preparation of a different molecule or molecular configuration. Additionally, we analyze the nature of simple gate errors in noise-free circuits of up to 40 qubits. We find that, in most cases, the Jordan-Wigner (JW) encoding produces smaller errors under a noisy environment as compared to the Bravyi-Kitaev (BK) encoding. For the JW encoding, pure dephasing noise is shown to produce substantially smaller errors than pure relaxation noise of the same magnitude. We report error trends in both molecular energy and electron particle number within a unitary coupled cluster state preparation scheme, against changes in nuclear charge, bond length, number of electrons, noise types, and noise magnitude. These trends may prove to be useful in making algorithmic and hardware-related choices for quantum simulation of molecular energies.

Quantum Computing: Selected Internet Resources for Librarians, Researchers, and the Casually Curious

ERIC Educational Resources Information Center

Cirasella, Jill

2009-01-01

This article presents an annotated selection of the most important and informative Internet resources for learning about quantum computing, finding quantum computing literature, and tracking quantum computing news. All of the quantum computing resources described in this article are freely available, English-language web sites that fall into one…

Contextuality as a Resource for Models of Quantum Computation with Qubits

NASA Astrophysics Data System (ADS)

Bermejo-Vega, Juan; Delfosse, Nicolas; Browne, Dan E.; Okay, Cihan; Raussendorf, Robert

2017-09-01

A central question in quantum computation is to identify the resources that are responsible for quantum speed-up. Quantum contextuality has been recently shown to be a resource for quantum computation with magic states for odd-prime dimensional qudits and two-dimensional systems with real wave functions. The phenomenon of state-independent contextuality poses a priori an obstruction to characterizing the case of regular qubits, the fundamental building block of quantum computation. Here, we establish contextuality of magic states as a necessary resource for a large class of quantum computation schemes on qubits. We illustrate our result with a concrete scheme related to measurement-based quantum computation.

Bifurcation-based adiabatic quantum computation with a nonlinear oscillator network

PubMed Central

Goto, Hayato

2016-01-01

The dynamics of nonlinear systems qualitatively change depending on their parameters, which is called bifurcation. A quantum-mechanical nonlinear oscillator can yield a quantum superposition of two oscillation states, known as a Schrödinger cat state, via quantum adiabatic evolution through its bifurcation point. Here we propose a quantum computer comprising such quantum nonlinear oscillators, instead of quantum bits, to solve hard combinatorial optimization problems. The nonlinear oscillator network finds optimal solutions via quantum adiabatic evolution, where nonlinear terms are increased slowly, in contrast to conventional adiabatic quantum computation or quantum annealing, where quantum fluctuation terms are decreased slowly. As a result of numerical simulations, it is concluded that quantum superposition and quantum fluctuation work effectively to find optimal solutions. It is also notable that the present computer is analogous to neural computers, which are also networks of nonlinear components. Thus, the present scheme will open new possibilities for quantum computation, nonlinear science, and artificial intelligence. PMID:26899997

Transcending the slow bimolecular recombination in lead-halide perovskites for electroluminescence

PubMed Central

Xing, Guichuan; Wu, Bo; Wu, Xiangyang; Li, Mingjie; Du, Bin; Wei, Qi; Guo, Jia; Yeow, Edwin K. L.; Sum, Tze Chien; Huang, Wei

2017-01-01

The slow bimolecular recombination that drives three-dimensional lead-halide perovskites' outstanding photovoltaic performance is conversely a fundamental limitation for electroluminescence. Under electroluminescence working conditions with typical charge densities lower than 1015 cm−3, defect-states trapping in three-dimensional perovskites competes effectively with the bimolecular radiative recombination. Herein, we overcome this limitation using van-der-Waals-coupled Ruddlesden-Popper perovskite multi-quantum-wells. Injected charge carriers are rapidly localized from adjacent thin few layer (n≤4) multi-quantum-wells to the thick (n≥5) multi-quantum-wells with extremely high efficiency (over 85%) through quantum coupling. Light emission originates from excitonic recombination in the thick multi-quantum-wells at much higher decay rate and efficiency than bimolecular recombination in three-dimensional perovskites. These multi-quantum-wells retain the simple solution processability and high charge carrier mobility of two-dimensional lead-halide perovskites. Importantly, these Ruddlesden-Popper perovskites offer new functionalities unavailable in single phase constituents, permitting the transcendence of the slow bimolecular recombination bottleneck in lead-halide perovskites for efficient electroluminescence. PMID:28239146

Transcending the slow bimolecular recombination in lead-halide perovskites for electroluminescence.

PubMed

Xing, Guichuan; Wu, Bo; Wu, Xiangyang; Li, Mingjie; Du, Bin; Wei, Qi; Guo, Jia; Yeow, Edwin K L; Sum, Tze Chien; Huang, Wei

2017-02-27

The slow bimolecular recombination that drives three-dimensional lead-halide perovskites' outstanding photovoltaic performance is conversely a fundamental limitation for electroluminescence. Under electroluminescence working conditions with typical charge densities lower than 10 15  cm -3 , defect-states trapping in three-dimensional perovskites competes effectively with the bimolecular radiative recombination. Herein, we overcome this limitation using van-der-Waals-coupled Ruddlesden-Popper perovskite multi-quantum-wells. Injected charge carriers are rapidly localized from adjacent thin few layer (n≤4) multi-quantum-wells to the thick (n≥5) multi-quantum-wells with extremely high efficiency (over 85%) through quantum coupling. Light emission originates from excitonic recombination in the thick multi-quantum-wells at much higher decay rate and efficiency than bimolecular recombination in three-dimensional perovskites. These multi-quantum-wells retain the simple solution processability and high charge carrier mobility of two-dimensional lead-halide perovskites. Importantly, these Ruddlesden-Popper perovskites offer new functionalities unavailable in single phase constituents, permitting the transcendence of the slow bimolecular recombination bottleneck in lead-halide perovskites for efficient electroluminescence.

Architectures and Applications for Scalable Quantum Information Systems

DTIC Science & Technology

2007-01-01

quantum computation models, such as adiabatic quantum computing , can be converted to quantum circuits. Therefore, in our design flow’s first phase...vol. 26, no. 5, pp. 1484–1509, 1997. [19] A. Childs, E. Farhi, and J. Preskill, “Robustness of adiabatic quantum computation ,” Phys. Rev. A, vol. 65...magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic

Hybrid quantum computing with ancillas

NASA Astrophysics Data System (ADS)

Proctor, Timothy J.; Kendon, Viv

2016-10-01

In the quest to build a practical quantum computer, it is important to use efficient schemes for enacting the elementary quantum operations from which quantum computer programs are constructed. The opposing requirements of well-protected quantum data and fast quantum operations must be balanced to maintain the integrity of the quantum information throughout the computation. One important approach to quantum operations is to use an extra quantum system - an ancilla - to interact with the quantum data register. Ancillas can mediate interactions between separated quantum registers, and by using fresh ancillas for each quantum operation, data integrity can be preserved for longer. This review provides an overview of the basic concepts of the gate model quantum computer architecture, including the different possible forms of information encodings - from base two up to continuous variables - and a more detailed description of how the main types of ancilla-mediated quantum operations provide efficient quantum gates.

Advances in quantum simulations of ATPase catalysis in the myosin motor.

PubMed

Kiani, Farooq Ahmad; Fischer, Stefan

2015-04-01

During its contraction cycle, the myosin motor catalyzes the hydrolysis of ATP. Several combined quantum/classical mechanics (QM/MM) studies of this step have been published, which substantially contributed to our thinking about the catalytic mechanism. The methodological difficulties encountered over the years in the simulation of this complex reaction are now understood: (a) Polarization of the protein peptide groups surrounding the highly charged ATP(4-) cannot be neglected. (b) Some unsuspected protein groups need to be treated QM. (c) Interactions with the γ-phosphate versus the β-phosphate favor a concurrent versus a sequential mechanism, respectively. Thus, these practical aspects strongly influence the computed mechanism, and should be considered when studying other catalyzed phosphor-ester hydrolysis reactions, such as in ATPases or GTPases. Copyright © 2015 Elsevier Ltd. All rights reserved.

Statistical mechanics of the cluster Ising model

NASA Astrophysics Data System (ADS)

Smacchia, Pietro; Amico, Luigi; Facchi, Paolo; Fazio, Rosario; Florio, Giuseppe; Pascazio, Saverio; Vedral, Vlatko

2011-08-01

We study a Hamiltonian system describing a three-spin-1/2 clusterlike interaction competing with an Ising-like antiferromagnetic interaction. We compute free energy, spin-correlation functions, and entanglement both in the ground and in thermal states. The model undergoes a quantum phase transition between an Ising phase with a nonvanishing magnetization and a cluster phase characterized by a string order. Any two-spin entanglement is found to vanish in both quantum phases because of a nontrivial correlation pattern. Nevertheless, the residual multipartite entanglement is maximal in the cluster phase and dependent on the magnetization in the Ising phase. We study the block entropy at the critical point and calculate the central charge of the system, showing that the criticality of the system is beyond the Ising universality class.

Route to non-Abelian quantum turbulence in spinor Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Mawson, Thomas; Ruben, Gary; Simula, Tapio

2015-06-01

We have studied computationally the collision dynamics of spin-2 Bose-Einstein condensates initially confined in a triple-well trap. Depending on the phase structure of the initial-state spinor wave function, the collision of the three condensate fragments produces one of many possible vortex-antivortex lattices, after which the system transitions to quantum turbulence. We find that the emerging vortex lattice structures can be described in terms of multiwave interference. We show that the three-fragment collisions can be used to systematically produce staggered vortex-antivortex honeycomb lattices of fractional-charge vortices, whose collision dynamics are known to be non-Abelian. Such condensate collider experiments could potentially be used as a controllable pathway to generating non-Abelian superfluid turbulence with networks of vortex rungs.

QCE: A Simulator for Quantum Computer Hardware

NASA Astrophysics Data System (ADS)

Michielsen, Kristel; de Raedt, Hans

2003-09-01

The Quantum Computer Emulator (QCE) described in this paper consists of a simulator of a generic, general purpose quantum computer and a graphical user interface. The latter is used to control the simulator, to define the hardware of the quantum computer and to debug and execute quantum algorithms. QCE runs in a Windows 98/NT/2000/ME/XP environment. It can be used to validate designs of physically realizable quantum processors and as an interactive educational tool to learn about quantum computers and quantum algorithms. A detailed exposition is given of the implementation of the CNOT and the Toffoli gate, the quantum Fourier transform, Grover's database search algorithm, an order finding algorithm, Shor's algorithm, a three-input adder and a number partitioning algorithm. We also review the results of simulations of an NMR-like quantum computer.

Verification for measurement-only blind quantum computing

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki

2014-06-01

Blind quantum computing is a new secure quantum computing protocol where a client who does not have any sophisticated quantum technology can delegate her quantum computing to a server without leaking any privacy. It is known that a client who has only a measurement device can perform blind quantum computing [T. Morimae and K. Fujii, Phys. Rev. A 87, 050301(R) (2013), 10.1103/PhysRevA.87.050301]. It has been an open problem whether the protocol can enjoy the verification, i.e., the ability of the client to check the correctness of the computing. In this paper, we propose a protocol of verification for the measurement-only blind quantum computing.

Realization of a Cascaded Quantum System: Heralded Absorption of a Single Photon Qubit by a Single-Electron Charged Quantum Dot.

PubMed

Delteil, Aymeric; Sun, Zhe; Fält, Stefan; Imamoğlu, Atac

2017-04-28

Photonic losses pose a major limitation for the implementation of a quantum state transfer between nodes of a quantum network. A measurement that heralds a successful transfer without revealing any information about the qubit may alleviate this limitation. Here, we demonstrate the heralded absorption of a single photonic qubit, generated by a single neutral quantum dot, by a single-electron charged quantum dot that is located 5 m away. The transfer of quantum information to the spin degree of freedom takes place upon the emission of a photon; for a properly chosen or prepared quantum dot, the detection of this photon yields no information about the qubit. We show that this process can be combined with local operations optically performed on the destination node by measuring classical correlations between the absorbed photon color and the final state of the electron spin. Our work suggests alternative avenues for the realization of quantum information protocols based on cascaded quantum systems.

Experimental demonstration of blind quantum computing

NASA Astrophysics Data System (ADS)

Barz, Stefanie; Kashefi, Elham; Broadbent, Anne; Fitzsimons, Joe; Zeilinger, Anton; Walther, Philip

2012-02-01

Quantum computers are among the most promising applications of quantum-enhanced technologies. Quantum effects such as superposition and entanglement enable computational speed-ups that are unattainable using classical computers. The challenges in realising quantum computers suggest that in the near future, only a few facilities worldwide will be capable of operating such devices. In order to exploit these computers, users would seemingly have to give up their privacy. It was recently shown that this is not the case and that, via the universal blind quantum computation protocol, quantum mechanics provides a way to guarantee that the user's data remain private. Here, we demonstrate the first experimental version of this protocol using polarisation-entangled photonic qubits. We demonstrate various blind one- and two-qubit gate operations as well as blind versions of the Deutsch's and Grover's algorithms. When the technology to build quantum computers becomes available, this will become an important privacy-preserving feature of quantum information processing.

Single-server blind quantum computation with quantum circuit model

NASA Astrophysics Data System (ADS)

Zhang, Xiaoqian; Weng, Jian; Li, Xiaochun; Luo, Weiqi; Tan, Xiaoqing; Song, Tingting

2018-06-01

Blind quantum computation (BQC) enables the client, who has few quantum technologies, to delegate her quantum computation to a server, who has strong quantum computabilities and learns nothing about the client's quantum inputs, outputs and algorithms. In this article, we propose a single-server BQC protocol with quantum circuit model by replacing any quantum gate with the combination of rotation operators. The trap quantum circuits are introduced, together with the combination of rotation operators, such that the server is unknown about quantum algorithms. The client only needs to perform operations X and Z, while the server honestly performs rotation operators.

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.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

PubMed

McClean, Jarrod R; Babbush, Ryan; Love, Peter J; Aspuru-Guzik, Alán

2014-12-18

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation. We show that the utilization of spatial locality combined with the Bravyi-Kitaev transformation offers an improvement in the scaling of known quantum algorithms for quantum chemistry and provides numerical examples to help illustrate this point. We combine these developments to improve the outlook for the future of quantum chemistry on quantum computers.

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

Hong, Woo-Pyo; Jung, Young-Dae, E-mail: ydjung@hanyang.ac.kr; Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, 110 8th Street, Troy, New York 12180–3590

The influence of electron spin-interaction on the propagation of the electrostatic space-charge quantum wave is investigated in a cylindrically bounded quantum plasma. The dispersion relation of the space-charge quantum electrostatic wave is derived including the influence of the electron spin-current in a cylindrical waveguide. It is found that the influence of electron spin-interaction enhances the wave frequency for large wave number regions. It is shown that the wave frequencies with higher-solution modes are always smaller than those with lower-solution modes in small wave number domains. In addition, it is found that the wave frequency increases with an increase of themore » radius of the plasma cylinder as well as the Fermi wave number. We discuss the effects due to the quantum and geometric on the variation of the dispersion properties of the space-charge plasma wave.« less

Computational Multiqubit Tunnelling in Programmable Quantum Annealers

DTIC Science & Technology

2016-08-25

ARTICLE Received 3 Jun 2015 | Accepted 26 Nov 2015 | Published 7 Jan 2016 Computational multiqubit tunnelling in programmable quantum annealers...state itself. Quantum tunnelling has been hypothesized as an advantageous physical resource for optimization in quantum annealing. However, computational ...qubit tunnelling plays a computational role in a currently available programmable quantum annealer. We devise a probe for tunnelling, a computational

Complexity Bounds for Quantum Computation

DTIC Science & Technology

2007-06-22

Programs Trustees of Boston University Boston, MA 02215 - Complexity Bounds for Quantum Computation REPORT DOCUMENTATION PAGE 18. SECURITY CLASSIFICATION...Complexity Bounds for Quantum Comp[utation Report Title ABSTRACT This project focused on upper and lower bounds for quantum computability using constant...classical computation models, particularly emphasizing new examples of where quantum circuits are more powerful than their classical counterparts. A second

Hawking radiation from charged black holes via gauge and gravitational anomalies.

PubMed

Iso, Satoshi; Umetsu, Hiroshi; Wilczek, Frank

2006-04-21

Extending the method of Robinson and Wolczek, we show that in order to avoid a breakdown of general covariance and gauge invariance at the quantum level the total flux of charge and energy in each outgoing partial wave of a charged quantum field in a Reissner-Nordström black hole background must be equal to that of a (1 + 1)-dimensional blackbody at the Hawking temperature with the appropriate chemical potential.

Entanglement in Nonunitary Quantum Critical Spin Chains

NASA Astrophysics Data System (ADS)

Couvreur, Romain; Jacobsen, Jesper Lykke; Saleur, Hubert

2017-07-01

Entanglement entropy has proven invaluable to our understanding of quantum criticality. It is natural to try to extend the concept to "nonunitary quantum mechanics," which has seen growing interest from areas as diverse as open quantum systems, noninteracting electronic disordered systems, or nonunitary conformal field theory (CFT). We propose and investigate such an extension here, by focusing on the case of one-dimensional quantum group symmetric or supergroup symmetric spin chains. We show that the consideration of left and right eigenstates combined with appropriate definitions of the trace leads to a natural definition of Rényi entropies in a large variety of models. We interpret this definition geometrically in terms of related loop models and calculate the corresponding scaling in the conformal case. This allows us to distinguish the role of the central charge and effective central charge in rational minimal models of CFT, and to define an effective central charge in other, less well-understood cases. The example of the s l (2 |1 ) alternating spin chain for percolation is discussed in detail.

Application of Blind Quantum Computation to Two-Party Quantum Computation

NASA Astrophysics Data System (ADS)

Sun, Zhiyuan; Li, Qin; Yu, Fang; Chan, Wai Hong

2018-06-01

Blind quantum computation (BQC) allows a client who has only limited quantum power to achieve quantum computation with the help of a remote quantum server and still keep the client's input, output, and algorithm private. Recently, Kashefi and Wallden extended BQC to achieve two-party quantum computation which allows two parties Alice and Bob to perform a joint unitary transform upon their inputs. However, in their protocol Alice has to prepare rotated single qubits and perform Pauli operations, and Bob needs to have a powerful quantum computer. In this work, we also utilize the idea of BQC to put forward an improved two-party quantum computation protocol in which the operations of both Alice and Bob are simplified since Alice only needs to apply Pauli operations and Bob is just required to prepare and encrypt his input qubits.

Application of Blind Quantum Computation to Two-Party Quantum Computation

NASA Astrophysics Data System (ADS)

Sun, Zhiyuan; Li, Qin; Yu, Fang; Chan, Wai Hong

2018-03-01

Blind quantum computation (BQC) allows a client who has only limited quantum power to achieve quantum computation with the help of a remote quantum server and still keep the client's input, output, and algorithm private. Recently, Kashefi and Wallden extended BQC to achieve two-party quantum computation which allows two parties Alice and Bob to perform a joint unitary transform upon their inputs. However, in their protocol Alice has to prepare rotated single qubits and perform Pauli operations, and Bob needs to have a powerful quantum computer. In this work, we also utilize the idea of BQC to put forward an improved two-party quantum computation protocol in which the operations of both Alice and Bob are simplified since Alice only needs to apply Pauli operations and Bob is just required to prepare and encrypt his input qubits.

Magneto-optical absorption in semiconducting spherical quantum dots: Influence of the dot-size, confining potential, and magnetic field

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

Kushwaha, Manvir S.

2014-12-15

Semiconducting quantum dots – more fancifully dubbed artificial atoms – are quasi-zero dimensional, tiny, man-made systems with charge carriers completely confined in all three dimensions. The scientific quest behind the synthesis of quantum dots is to create and control future electronic and optical nanostructures engineered through tailoring size, shape, and composition. The complete confinement – or the lack of any degree of freedom for the electrons (and/or holes) – in quantum dots limits the exploration of spatially localized elementary excitations such as plasmons to direct rather than reciprocal space. Here we embark on a thorough investigation of the magneto-optical absorptionmore » in semiconducting spherical quantum dots characterized by a confining harmonic potential and an applied magnetic field in the symmetric gauge. This is done within the framework of Bohm-Pines’ random-phase approximation that enables us to derive and discuss the full Dyson equation that takes proper account of the Coulomb interactions. As an application of our theoretical strategy, we compute various single-particle and many-particle phenomena such as the Fock-Darwin spectrum; Fermi energy; magneto-optical transitions; probability distribution; and the magneto-optical absorption in the quantum dots. It is observed that the role of an applied magnetic field on the absorption spectrum is comparable to that of a confining potential. Increasing (decreasing) the strength of the magnetic field or the confining potential is found to be analogous to shrinking (expanding) the size of the quantum dots: resulting into a blue (red) shift in the absorption spectrum. The Fermi energy diminishes with both increasing magnetic-field and dot-size; and exhibits saw-tooth-like oscillations at large values of field or dot-size. Unlike laterally confined quantum dots, both (upper and lower) magneto-optical transitions survive even in the extreme instances. However, the intra-Landau level transitions are seen to be forbidden. The spherical quantum dots have an edge over the strictly two-dimensional quantum dots in that the additional (magnetic) quantum number makes the physics richer (but complex). A deeper grasp of the Coulomb blockade, quantum coherence, and entanglement can lead to a better insight into promising applications involving lasers, detectors, storage devices, and quantum computing.« less

Decoherence in adiabatic quantum computation

NASA Astrophysics Data System (ADS)

Albash, Tameem; Lidar, Daniel A.

2015-06-01

Recent experiments with increasingly larger numbers of qubits have sparked renewed interest in adiabatic quantum computation, and in particular quantum annealing. A central question that is repeatedly asked is whether quantum features of the evolution can survive over the long time scales used for quantum annealing relative to standard measures of the decoherence time. We reconsider the role of decoherence in adiabatic quantum computation and quantum annealing using the adiabatic quantum master-equation formalism. We restrict ourselves to the weak-coupling and singular-coupling limits, which correspond to decoherence in the energy eigenbasis and in the computational basis, respectively. We demonstrate that decoherence in the instantaneous energy eigenbasis does not necessarily detrimentally affect adiabatic quantum computation, and in particular that a short single-qubit T2 time need not imply adverse consequences for the success of the quantum adiabatic algorithm. We further demonstrate that boundary cancellation methods, designed to improve the fidelity of adiabatic quantum computing in the closed-system setting, remain beneficial in the open-system setting. To address the high computational cost of master-equation simulations, we also demonstrate that a quantum Monte Carlo algorithm that explicitly accounts for a thermal bosonic bath can be used to interpolate between classical and quantum annealing. Our study highlights and clarifies the significantly different role played by decoherence in the adiabatic and circuit models of quantum computing.

Transport Measurements on Si Nanostructures with Counted Sb Donors

NASA Astrophysics Data System (ADS)

Singh, Meenakshi; Bielejec, Edward; Garratt, Elias; Ten Eyck, Gregory; Bishop, Nathaniel; Wendt, Joel; Luhman, Dwight; Carroll, Malcolm; Lilly, Michael

2014-03-01

Donor based spin qubits are a promising platform for quantum computing. Single qubits using timed implant of donors have been demonstrated.1 Extending this to multiple qubits requires precise control over the placement and number of donors. Such control can be achieved by using a combination of low-energy heavy-ion implants (to reduce depth straggle), electron-beam lithography (to define position), focused ion beam (to localize implants to one lithographic site) and counting the number of implants with a single ion detector.2 We report transport measurements on MOS quantum dots implanted with 5, 10 and 20 Sb donors using the approach described above. A donor charge transition is identified by a charge offset in the transport characteristics. Correlation between the number of donors and the charge offsets is studied. These results are necessary first steps towards fabricating donor nanostructures for two qubit interactions. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences user facility. The work was supported by Sandia National Laboratories Directed Research and Development Program. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U. S. Department of Energy under Contract No. DE-AC04-94AL85000. 1J. J. Pla et al., Nature 496, 334 (2013) 2J. A. Seamons et al., APL 93, 043124 (2008).

Spin-based quantum computation in multielectron quantum dots

NASA Astrophysics Data System (ADS)

Hu, Xuedong; Das Sarma, S.

2001-10-01

In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid-state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single-spin system unless special conditions are satisfied. Our work compellingly demonstrates that a delicate synergy between theory and experiment (between software and hardware) is essential for constructing a quantum computer.

The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J; Kongsted, Jacob

2017-12-12

The calculation of spectral properties for photoactive proteins is challenging because of the large cost of electronic structure calculations on large systems. Mixed quantum mechanical (QM) and molecular mechanical (MM) methods are typically employed to make such calculations computationally tractable. This study addresses the connection between the minimal QM region size and the method used to model the MM region in the calculation of absorption properties-here exemplified for calculations on the green fluorescent protein. We find that polarizable embedding is necessary for a qualitatively correct description of the MM region, and that this enables the use of much smaller QM regions compared to fixed charge electrostatic embedding. Furthermore, absorption intensities converge very slowly with system size and inclusion of effective external field effects in the MM region through polarizabilities is therefore very important. Thus, this embedding scheme enables accurate prediction of intensities for systems that are too large to be treated fully quantum mechanically.

Ferrotoroidic ground state in a heterometallic {CrIIIDyIII6} complex displaying slow magnetic relaxation.

PubMed

Vignesh, Kuduva R; Soncini, Alessandro; Langley, Stuart K; Wernsdorfer, Wolfgang; Murray, Keith S; Rajaraman, Gopalan

2017-10-18

Toroidal quantum states are most promising for building quantum computing and information storage devices, as they are insensitive to homogeneous magnetic fields, but interact with charge and spin currents, allowing this moment to be manipulated purely by electrical means. Coupling molecular toroids into larger toroidal moments via ferrotoroidic interactions can be pivotal not only to enhance ground state toroidicity, but also to develop materials displaying ferrotoroidic ordered phases, which sustain linear magneto-electric coupling and multiferroic behavior. However, engineering ferrotoroidic coupling is known to be a challenging task. Here we have isolated a {Cr III Dy III 6 } complex that exhibits the much sought-after ferrotoroidic ground state with an enhanced toroidal moment, solely arising from intramolecular dipolar interactions. Moreover, a theoretical analysis of the observed sub-Kelvin zero-field hysteretic spin dynamics of {Cr III Dy III 6 } reveals the pivotal role played by ferrotoroidic states in slowing down the magnetic relaxation, in spite of large calculated single-ion quantum tunneling rates.

Two-axis control of a singlet-triplet qubit with an integrated micromagnet.

DOE PAGES

Wu, Xian; Ward, D. R.; Prance, J. R.; ...

2014-08-04

The qubit is the fundamental building block of a quantum computer. We fabricate a qubit in a silicon double-quantum dot with an integrated micromagnet in which the qubit basis states are the singlet state and the spin-zero triplet state of two electrons. Because of the micromagnet, the magnetic field difference ΔB between the two sides of the double dot is large enough to enable the achievement of coherent rotation of the qubit’s Bloch vector around two different axes of the Bloch sphere. By measuring the decay of the quantum oscillations, the inhomogeneous spin coherence time T*2 is determined. By measuringmore » T*2 at many different values of the exchange coupling J and at two different values of ΔB, we provide evidence that the micromagnet does not limit decoherence, with the dominant limits on T*2 arising from charge noise and from coupling to nuclear spins.« less

Ultralow-Noise Atomic-Scale Structures for Quantum Circuitry in Silicon.

PubMed

Shamim, Saquib; Weber, Bent; Thompson, Daniel W; Simmons, Michelle Y; Ghosh, Arindam

2016-09-14

The atomically precise doping of silicon with phosphorus (Si:P) using scanning tunneling microscopy (STM) promises ultimate miniaturization of field effect transistors. The one-dimensional (1D) Si:P nanowires are of particular interest, retaining exceptional conductivity down to the atomic scale, and are predicted as interconnects for a scalable silicon-based quantum computer. Here, we show that ultrathin Si:P nanowires form one of the most-stable electrical conductors, with the phenomenological Hooge parameter of low-frequency noise being as low as ≈10(-8) at 4.2 K, nearly 3 orders of magnitude lower than even carbon-nanotube-based 1D conductors. A in-built isolation from the surface charge fluctuations due to encapsulation of the wires within the epitaxial Si matrix is the dominant cause for the observed suppression of noise. Apart from quantum information technology, our results confirm the promising prospects for precision-doped Si:P structures in atomic-scale circuitry for the 11 nm technology node and beyond.

A CCD-based reader combined with CdS quantum dot-labeled lateral flow strips for ultrasensitive quantitative detection of CagA

NASA Astrophysics Data System (ADS)

Gui, Chen; Wang, Kan; Li, Chao; Dai, Xuan; Cui, Daxiang

2014-02-01

Immunochromatographic assays are widely used to detect many analytes. CagA is proved to be associated closely with initiation of gastric carcinoma. Here, we reported that a charge-coupled device (CCD)-based test strip reader combined with CdS quantum dot-labeled lateral flow strips for quantitative detection of CagA was developed, which used 365-nm ultraviolet LED as the excitation light source, and captured the test strip images through an acquisition module. Then, the captured image was transferred to the computer and was processed by a software system. A revised weighted threshold histogram equalization (WTHE) image processing algorithm was applied to analyze the result. CdS quantum dot-labeled lateral flow strips for detection of CagA were prepared. One hundred sera samples from clinical patients with gastric cancer and healthy people were prepared for detection, which demonstrated that the device could realize rapid, stable, and point-of-care detection, with a sensitivity of 20 pg/mL.

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

PubMed

Aradi, Bálint; Niklasson, Anders M N; Frauenheim, Thomas

2015-07-14

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born-Oppenheimer molecular dynamics. For systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can be applied to a broad range of problems in materials science, chemistry, and biology.

Improvement of Charge Transportation in Si Quantum Dot-Sensitized Solar Cells Using Vanadium Doped TiO2.

PubMed

Seo, Hyunwoong; Ichida, Daiki; Hashimoto, Shinji; Itagaki, Naho; Koga, Kazunori; Shiratani, Masaharu; Nam, Sang-Hun; Boo, Jin-Hyo

2016-05-01

The multiple exciton generation characteristics of quantum dots have been expected to enhance the performance of photochemical solar cells. In previous work, we first introduced Si quantum dot for sensitized solar cells. The Si quantum dots were fabricated by multi-hollow discharge plasma chemical vapor deposition, and were characterized optically and morphologically. The Si quantum dot-sensitized solar cells had poor performance due to significant electron loss by charge recombination. Although the large Si particle size resulted in the exposure of a large TiO2 surface area, there was a limit to ho much the particle size could be decreased due to the reduced absorbance of small particles. Therefore, this work focused on decreasing the internal impedance to improve charge transfer. TiO2 was electronically modified by doping with vanadium, which can improve electron transfer in the TiO2 network, and which is stable in the redox electrolyte. Photogenerated electrons can more easily arrive at the conductive electrode due to the decreased internal impedance. The dark photovoltaic properties confirmed the reduction of charge recombination, and the photon-to-current conversion efficiency reflected the improved electron transfer. Impedance analysis confirmed a decrease in internal impedance and an increased electron lifetime. Consequently, these improvements by vanadium doping enhanced the overall performance of Si quantum dot-sensitized solar cells.

The role of broken symmetry in solvation of a spherical cavity in classical and quantum water models

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

Remsing, Richard C.; Baer, Marcel D.; Schenter, Gregory K.

2014-08-21

Insertion of a hard sphere cavity in liquid water breaks translational symmetry and generates an electrostatic potential difference between the region near the cavity and the bulk. Here, we clarify the physical interpretation of this potential and its calculation. We also show that the electrostatic potential in the center of small, medium, and large cavities depends very sensitively on the form of the assumed molecular interactions for dfferent classical simple point-charge models and quantum mechanical DFT-based interaction potentials, as reected in their description of donor and acceptor hydrogen bonds near the cavity. These dfferences can signifcantly affect the magnitude ofmore » the scalar electrostatic potential. We argue that the result of these studies will have direct consequences toward our understanding of the thermodynamics of ion solvation through the cavity charging process. JDW and RCR are supported by the National Science Foundation (Grants CHE0848574 and CHE1300993). CJM and GKS are supported by the U.S. Department of Energy`s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL. We acknowledge illuminating discussions and sharing of ideas and preprints with Dr. Shawn M. Kathmann and Prof. Tom Beck. The DFT simulations used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional computing resources were generously allocated by PNNL's Institutional Computing program.« less

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.

Software Systems for High-performance Quantum Computing

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

Humble, Travis S; Britt, Keith A

Quantum computing promises new opportunities for solving hard computational problems, but harnessing this novelty requires breakthrough concepts in the design, operation, and application of computing systems. We define some of the challenges facing the development of quantum computing systems as well as software-based approaches that can be used to overcome these challenges. Following a brief overview of the state of the art, we present models for the quantum programming and execution models, the development of architectures for hybrid high-performance computing systems, and the realization of software stacks for quantum networking. This leads to a discussion of the role that conventionalmore » computing plays in the quantum paradigm and how some of the current challenges for exascale computing overlap with those facing quantum computing.« less

Homomorphic encryption experiments on IBM's cloud quantum computing platform

NASA Astrophysics Data System (ADS)

Huang, He-Liang; Zhao, You-Wei; Li, Tan; Li, Feng-Guang; Du, Yu-Tao; Fu, Xiang-Qun; Zhang, Shuo; Wang, Xiang; Bao, Wan-Su

2017-02-01

Quantum computing has undergone rapid development in recent years. Owing to limitations on scalability, personal quantum computers still seem slightly unrealistic in the near future. The first practical quantum computer for ordinary users is likely to be on the cloud. However, the adoption of cloud computing is possible only if security is ensured. Homomorphic encryption is a cryptographic protocol that allows computation to be performed on encrypted data without decrypting them, so it is well suited to cloud computing. Here, we first applied homomorphic encryption on IBM's cloud quantum computer platform. In our experiments, we successfully implemented a quantum algorithm for linear equations while protecting our privacy. This demonstration opens a feasible path to the next stage of development of cloud quantum information technology.

A cross-disciplinary introduction to quantum annealing-based algorithms

NASA Astrophysics Data System (ADS)

Venegas-Andraca, Salvador E.; Cruz-Santos, William; McGeoch, Catherine; Lanzagorta, Marco

2018-04-01

A central goal in quantum computing is the development of quantum hardware and quantum algorithms in order to analyse challenging scientific and engineering problems. Research in quantum computation involves contributions from both physics and computer science; hence this article presents a concise introduction to basic concepts from both fields that are used in annealing-based quantum computation, an alternative to the more familiar quantum gate model. We introduce some concepts from computer science required to define difficult computational problems and to realise the potential relevance of quantum algorithms to find novel solutions to those problems. We introduce the structure of quantum annealing-based algorithms as well as two examples of this kind of algorithms for solving instances of the max-SAT and Minimum Multicut problems. An overview of the quantum annealing systems manufactured by D-Wave Systems is also presented.

Some Thoughts Regarding Practical Quantum Computing

NASA Astrophysics Data System (ADS)

Ghoshal, Debabrata; Gomez, Richard; Lanzagorta, Marco; Uhlmann, Jeffrey

2006-03-01

Quantum computing has become an important area of research in computer science because of its potential to provide more efficient algorithmic solutions to certain problems than are possible with classical computing. The ability of performing parallel operations over an exponentially large computational space has proved to be the main advantage of the quantum computing model. In this regard, we are particularly interested in the potential applications of quantum computers to enhance real software systems of interest to the defense, industrial, scientific and financial communities. However, while much has been written in popular and scientific literature about the benefits of the quantum computational model, several of the problems associated to the practical implementation of real-life complex software systems in quantum computers are often ignored. In this presentation we will argue that practical quantum computation is not as straightforward as commonly advertised, even if the technological problems associated to the manufacturing and engineering of large-scale quantum registers were solved overnight. We will discuss some of the frequently overlooked difficulties that plague quantum computing in the areas of memories, I/O, addressing schemes, compilers, oracles, approximate information copying, logical debugging, error correction and fault-tolerant computing protocols.

An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

NASA Astrophysics Data System (ADS)

Hendrickson, Heidi Phillips

A fundamental understanding of charge separation in organic materials is necessary for the rational design of optoelectronic devices suited for renewable energy applications and requires a combination of theoretical, computational, and experimental methods. Density functional theory (DFT) and time-dependent (TD)DFT are cost effective ab-initio approaches for calculating fundamental properties of large molecular systems, however conventional DFT methods have been known to fail in accurately characterizing frontier orbital gaps and charge transfer states in molecular systems. In this dissertation, these shortcomings are addressed by implementing an optimally-tuned range-separated hybrid (OT-RSH) functional approach within DFT and TDDFT. The first part of this thesis presents the way in which RSH-DFT addresses the shortcomings in conventional DFT. Environmentally-corrected RSH-DFT frontier orbital energies are shown to correspond to thin film measurements for a set of organic semiconducting molecules. Likewise, the improved RSH-TDDFT description of charge transfer excitations is benchmarked using a model ethene dimer and silsesquioxane molecules. In the second part of this thesis, RSH-DFT is applied to chromophore-functionalized silsesquioxanes, which are currently investigated as candidates for building blocks in optoelectronic applications. RSH-DFT provides insight into the nature of absorptive and emissive states in silsesquioxanes. While absorption primarily involves transitions localized on one chromophore, charge transfer between chromophores and between chromophore and silsesquioxane cage have been identified. The RSH-DFT approach, including a protocol accounting for complex environmental effects on charge transfer energies, was tested and validated against experimental measurements. The third part of this thesis addresses quantum transport through nano-scale junctions. The ability to quantify a molecular junction via spectroscopic methods is crucial to their technological design and development. Time dependent perturbation theory, employed by non-equilibrium Green's function formalism, is utilized to study the effect of quantum coherences on electron transport and the effect of symmetry breaking on the electronic spectra of model molecular junctions. The fourth part of this thesis presents the design of a physical chemistry course based on a pedagogical approach called Writing-to-Teach. The nature of inaccuracies expressed in student-generated explanations of quantum chemistry topics, and the ability of a peer review process to engage these inaccuracies, is explored within this context.

Non-unitary probabilistic quantum computing circuit and method

NASA Technical Reports Server (NTRS)

Williams, Colin P. (Inventor); Gingrich, Robert M. (Inventor)

2009-01-01

A quantum circuit performing quantum computation in a quantum computer. A chosen transformation of an initial n-qubit state is probabilistically obtained. The circuit comprises a unitary quantum operator obtained from a non-unitary quantum operator, operating on an n-qubit state and an ancilla state. When operation on the ancilla state provides a success condition, computation is stopped. When operation on the ancilla state provides a failure condition, computation is performed again on the ancilla state and the n-qubit state obtained in the previous computation, until a success condition is obtained.

Quantum time crystal by decoherence: Proposal with an incommensurate charge density wave ring

NASA Astrophysics Data System (ADS)

Nakatsugawa, K.; Fujii, T.; Tanda, S.

2017-09-01

We show that time translation symmetry of a ring system with a macroscopic quantum ground state is broken by decoherence. In particular, we consider a ring-shaped incommensurate charge density wave (ICDW ring) threaded by a fluctuating magnetic flux: the Caldeira-Leggett model is used to model the fluctuating flux as a bath of harmonic oscillators. We show that the charge density expectation value of a quantized ICDW ring coupled to its environment oscillates periodically. The Hamiltonians considered in this model are time independent unlike "Floquet time crystals" considered recently. Our model forms a metastable quantum time crystal with a finite length in space and in time.

Effective photon mass and exact translating quantum relativistic structures

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

Haas, Fernando, E-mail: fernando.haas@ufrgs.br; Manrique, Marcos Antonio Albarracin, E-mail: sagret10@hotmail.com

2016-04-15

Using a variation of the celebrated Volkov solution, the Klein-Gordon equation for a charged particle is reduced to a set of ordinary differential equations, exactly solvable in specific cases. The new quantum relativistic structures can reveal a localization in the radial direction perpendicular to the wave packet propagation, thanks to a non-vanishing scalar potential. The external electromagnetic field, the particle current density, and the charge density are determined. The stability analysis of the solutions is performed by means of numerical simulations. The results are useful for the description of a charged quantum test particle in the relativistic regime, provided spinmore » effects are not decisive.« less

Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules

NASA Astrophysics Data System (ADS)

Spinlove, K. E.; Vacher, M.; Bearpark, M.; Robb, M. A.; Worth, G. A.

2017-01-01

Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.

Defect states and charge transport in quantum dot solids

DOE PAGES

Brawand, Nicholas P.; Goldey, Matthew B.; Vörös, Márton; ...

2017-01-16

Defects at the surface of semiconductor quantum dots (QDs) give rise to electronic states within the gap, which are detrimental to charge transport properties of QD devices. We investigated charge transport in silicon quantum dots with deep and shallow defect levels, using ab initio calculations and constrained density functional theory. We found that shallow defects may be more detrimental to charge transport than deep ones, with associated transfer rates differing by up to 5 orders of magnitude for the small dots (1-2 nm) considered here. Hence, our results indicate that the common assumption, that the ability of defects to trapmore » charges is determined by their position in the energy gap of the QD, is too simplistic, and our findings call for a reassessment of the role played by shallow defects in QD devices. Altogether, our results highlight the key importance of taking into account the atomistic structural properties of QD surfaces when investigating transport properties.« less

Chemically assembled double-dot single-electron transistor analyzed by the orthodox model considering offset charge

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

Kano, Shinya; Maeda, Kosuke; Majima, Yutaka, E-mail: majima@msl.titech.ac.jp

2015-10-07

We present the analysis of chemically assembled double-dot single-electron transistors using orthodox model considering offset charges. First, we fabricate chemically assembled single-electron transistors (SETs) consisting of two Au nanoparticles between electroless Au-plated nanogap electrodes. Then, extraordinary stable Coulomb diamonds in the double-dot SETs are analyzed using the orthodox model, by considering offset charges on the respective quantum dots. We determine the equivalent circuit parameters from Coulomb diamonds and drain current vs. drain voltage curves of the SETs. The accuracies of the capacitances and offset charges on the quantum dots are within ±10%, and ±0.04e (where e is the elementary charge),more » respectively. The parameters can be explained by the geometrical structures of the SETs observed using scanning electron microscopy images. Using this approach, we are able to understand the spatial characteristics of the double quantum dots, such as the relative distance from the gate electrode and the conditions for adsorption between the nanogap electrodes.« less

Programming languages and compiler design for realistic quantum hardware.

PubMed

Chong, Frederic T; Franklin, Diana; Martonosi, Margaret

2017-09-13

Quantum computing sits at an important inflection point. For years, high-level algorithms for quantum computers have shown considerable promise, and recent advances in quantum device fabrication offer hope of utility. A gap still exists, however, between the hardware size and reliability requirements of quantum computing algorithms and the physical machines foreseen within the next ten years. To bridge this gap, quantum computers require appropriate software to translate and optimize applications (toolflows) and abstraction layers. Given the stringent resource constraints in quantum computing, information passed between layers of software and implementations will differ markedly from in classical computing. Quantum toolflows must expose more physical details between layers, so the challenge is to find abstractions that expose key details while hiding enough complexity.

Programming languages and compiler design for realistic quantum hardware

NASA Astrophysics Data System (ADS)

Chong, Frederic T.; Franklin, Diana; Martonosi, Margaret

2017-09-01

Quantum computing sits at an important inflection point. For years, high-level algorithms for quantum computers have shown considerable promise, and recent advances in quantum device fabrication offer hope of utility. A gap still exists, however, between the hardware size and reliability requirements of quantum computing algorithms and the physical machines foreseen within the next ten years. To bridge this gap, quantum computers require appropriate software to translate and optimize applications (toolflows) and abstraction layers. Given the stringent resource constraints in quantum computing, information passed between layers of software and implementations will differ markedly from in classical computing. Quantum toolflows must expose more physical details between layers, so the challenge is to find abstractions that expose key details while hiding enough complexity.

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.

The Effect of Correlated Energetic Disorder on Charge Transport in Organic Semiconductors

NASA Astrophysics Data System (ADS)

Allen, Jonathan; Röding, Sebastian; Cherqui, Charles; Dunlap, David

2012-10-01

In their 1995 paper describing a Monte Carlo simulation for dissociation of an electron-hole pair in the presence of Gaussian energetic disorder, Albrect and Bäassler reported a surprising result. They found that increasing the width σ of the energetic disorder increases the quantum yield φ. They attributed this behavior to the tendency for energy fluctuations to compete against the Coulombic pair attraction, driving the electron-hole pair apart at short distances where, without disorder, recombination would be almost certain. We have expanded upon this notion, and introduced spatial correlation into the energetic disorder. By correlating the energetic disorder, we have demonstrated even larger quantum yields in simulation, attributable to the tendency of correlation to drive the charges further apart spatially than merely random disorder. Our results generally support the findings of Greenham et al. in that a larger correlation radius gives a larger quantum yield. In addition to larger quantum yield, we believe that correlated disorder could be used to create pathways for charge transport within a material, allowing the charge carrier behavior to be tuned.

Nontrivial Quantum Effects in Biology: A Skeptical Physicists' View

NASA Astrophysics Data System (ADS)

Wiseman, Howard; Eisert, Jens

The following sections are included: * Introduction * A Quantum Life Principle * A quantum chemistry principle? * The anthropic principle * Quantum Computing in the Brain * Nature did everything first? * Decoherence as the make or break issue * Quantum error correction * Uselessness of quantum algorithms for organisms * Quantum Computing in Genetics * Quantum search * Teleological aspects and the fast-track to life * Quantum Consciousness * Computability and free will * Time scales * Quantum Free Will * Predictability and free will * Determinism and free will * Acknowledgements * References

Order parameter fluctuations at a buried quantum critical point

PubMed Central

Feng, Yejun; Wang, Jiyang; Jaramillo, R.; van Wezel, Jasper; Haravifard, S.; Srajer, G.; Liu, Y.; Xu, Z.-A.; Littlewood, P. B.; Rosenbaum, T. F.

2012-01-01

Quantum criticality is a central concept in condensed matter physics, but the direct observation of quantum critical fluctuations has remained elusive. Here we present an X-ray diffraction study of the charge density wave (CDW) in 2H-NbSe2 at high pressure and low temperature, where we observe a broad regime of order parameter fluctuations that are controlled by proximity to a quantum critical point. X-rays can track the CDW despite the fact that the quantum critical regime is shrouded inside a superconducting phase; and in contrast to transport probes, allow direct measurement of the critical fluctuations of the charge order. Concurrent measurements of the crystal lattice point to a critical transition that is continuous in nature. Our results confirm the long-standing expectations of enhanced quantum fluctuations in low-dimensional systems, and may help to constrain theories of the quantum critical Fermi surface. PMID:22529348

Quantum State Transmission in a Superconducting Charge Qubit-Atom Hybrid

PubMed Central

Yu, Deshui; Valado, María Martínez; Hufnagel, Christoph; Kwek, Leong Chuan; Amico, Luigi; Dumke, Rainer

2016-01-01

Hybrids consisting of macroscopic superconducting circuits and microscopic components, such as atoms and spins, have the potential of transmitting an arbitrary state between different quantum species, leading to the prospective of high-speed operation and long-time storage of quantum information. Here we propose a novel hybrid structure, where a neutral-atom qubit directly interfaces with a superconducting charge qubit, to implement the qubit-state transmission. The highly-excited Rydberg atom located inside the gate capacitor strongly affects the behavior of Cooper pairs in the box while the atom in the ground state hardly interferes with the superconducting device. In addition, the DC Stark shift of the atomic states significantly depends on the charge-qubit states. By means of the standard spectroscopic techniques and sweeping the gate voltage bias, we show how to transfer an arbitrary quantum state from the superconducting device to the atom and vice versa. PMID:27922087

Algorithmic complexity of quantum capacity

NASA Astrophysics Data System (ADS)

Oskouei, Samad Khabbazi; Mancini, Stefano

2018-04-01

We analyze the notion of quantum capacity from the perspective of algorithmic (descriptive) complexity. To this end, we resort to the concept of semi-computability in order to describe quantum states and quantum channel maps. We introduce algorithmic entropies (like algorithmic quantum coherent information) and derive relevant properties for them. Then we show that quantum capacity based on semi-computable concept equals the entropy rate of algorithmic coherent information, which in turn equals the standard quantum capacity. Thanks to this, we finally prove that the quantum capacity, for a given semi-computable channel, is limit computable.

Computing quantum hashing in the model of quantum branching programs

NASA Astrophysics Data System (ADS)

Ablayev, Farid; Ablayev, Marat; Vasiliev, Alexander

2018-02-01

We investigate the branching program complexity of quantum hashing. We consider a quantum hash function that maps elements of a finite field into quantum states. We require that this function is preimage-resistant and collision-resistant. We consider two complexity measures for Quantum Branching Programs (QBP): a number of qubits and a number of compu-tational steps. We show that the quantum hash function can be computed efficiently. Moreover, we prove that such QBP construction is optimal. That is, we prove lower bounds that match the constructed quantum hash function computation.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

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

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Symmetrically private information retrieval based on blind quantum computing

NASA Astrophysics Data System (ADS)

Sun, Zhiwei; Yu, Jianping; Wang, Ping; Xu, Lingling

2015-05-01

Universal blind quantum computation (UBQC) is a new secure quantum computing protocol which allows a user Alice who does not have any sophisticated quantum technology to delegate her computing to a server Bob without leaking any privacy. Using the features of UBQC, we propose a protocol to achieve symmetrically private information retrieval, which allows a quantum limited Alice to query an item from Bob with a fully fledged quantum computer; meanwhile, the privacy of both parties is preserved. The security of our protocol is based on the assumption that malicious Alice has no quantum computer, which avoids the impossibility proof of Lo. For the honest Alice, she is almost classical and only requires minimal quantum resources to carry out the proposed protocol. Therefore, she does not need any expensive laboratory which can maintain the coherence of complicated quantum experimental setups.

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.

Multiscale modeling and computation of optically manipulated nano devices

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

Bao, Gang, E-mail: baog@zju.edu.cn; Liu, Di, E-mail: richardl@math.msu.edu; Luo, Songting, E-mail: luos@iastate.edu

2016-07-01

We present a multiscale modeling and computational scheme for optical-mechanical responses of nanostructures. The multi-physical nature of the problem is a result of the interaction between the electromagnetic (EM) field, the molecular motion, and the electronic excitation. To balance accuracy and complexity, we adopt the semi-classical approach that the EM field is described classically by the Maxwell equations, and the charged particles follow the Schrödinger equations quantum mechanically. To overcome the numerical challenge of solving the high dimensional multi-component many-body Schrödinger equations, we further simplify the model with the Ehrenfest molecular dynamics to determine the motion of the nuclei, andmore » use the Time-Dependent Current Density Functional Theory (TD-CDFT) to calculate the excitation of the electrons. This leads to a system of coupled equations that computes the electromagnetic field, the nuclear positions, and the electronic current and charge densities simultaneously. In the regime of linear responses, the resonant frequencies initiating the out-of-equilibrium optical-mechanical responses can be formulated as an eigenvalue problem. A self-consistent multiscale method is designed to deal with the well separated space scales. The isomerization of azobenzene is presented as a numerical example.« less

Effective holographic theory of charge density waves

NASA Astrophysics Data System (ADS)

Amoretti, Andrea; Areán, Daniel; Goutéraux, Blaise; Musso, Daniele

2018-04-01

We use gauge/gravity duality to write down an effective low energy holographic theory of charge density waves. We consider a simple gravity model which breaks translations spontaneously in the dual field theory in a homogeneous manner, capturing the low energy dynamics of phonons coupled to conserved currents. We first focus on the leading two-derivative action, which leads to excited states with nonzero strain. We show that including subleading quartic derivative terms leads to dynamical instabilities of AdS2 translation invariant states and to stable phases breaking translations spontaneously. We compute analytically the real part of the electric conductivity. The model allows to construct Lifshitz-like hyperscaling violating quantum critical ground states breaking translations spontaneously. At these critical points, the real part of the dc conductivity can be metallic or insulating.

Quantized charge transport in chiral Majorana edge modes

NASA Astrophysics Data System (ADS)

Rachel, Stephan; Mascot, Eric; Cocklin, Sagen; Vojta, Matthias; Morr, Dirk K.

2017-11-01

Majorana fermions can be realized as quasiparticles in topological superconductors, with potential applications in topological quantum computing. Recently, lattices of magnetic adatoms deposited on the surface of s -wave superconductors—Shiba lattices—have been proposed as a new platform for topological superconductivity. These systems possess the great advantage that they are accessible via scanning-probe techniques and thus enable the local manipulation and detection of Majorana modes. Using a nonequilibrium Green's function technique we demonstrate that the topological Majorana edge modes of nanoscopic Shiba islands display universal electronic and transport properties. Most remarkably, these Majorana modes possess a quantized charge conductance that is proportional to the topological Chern number, C , and carry a supercurrent whose chirality reflects the sign of C . These results establish nanoscopic Shiba islands as promising components in future topology-based devices.

Structure of the conversion laws in quantum integrable spin chains with short range interactions

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

Grabowski, M.P.; Mathieu, P.

1995-11-01

The authors present a detailed analysis of the structure of the conservation laws in quantum integrable chains of the XYZ-type and in the Hubbard model. The essential tool for the former class of models is the boost operator, which provides a recursive way of calculating the integrals of motion. With its help, they establish the general form of the XYZ conserved charges in terms of simple polynomials in spin variables and derive recursion relations for the relative coefficients of these polynomials. Although these relations are difficult to solve in general, a subset of the coefficients can be determined. Moreover, formore » two submodels of the XYZ chain, namely the XXX and XY cases, all the charges can be calculated in closed form. Using this approach, the authors rederive the known expressions for the XY charges in a novel way. For the XXX case. a simple description of conserved charges is found in terms of a Catalan tree. This construction is generalized for the su(M) invariant integrable chain. They also investigate the circumstances permitting the existence of a recursive (ladder) operator in general quantum integrable systems. They indicate that a quantum ladder operator can be traced back to the presence of a Hamiltonian mastersymmetry of degree one in the classical continuous version of the model. In this way, quantum chains endowed with a recursive structure can be identified from the properties of their classical relatives. The authors also show that in the quantum continuous limits of the XYZ model, the ladder property of the boost operator disappears. For the Hubbard model they demonstrate the nonexistence of a ladder operator. Nevertheless, the general structure of the conserved charges is indicated, and the expression for the terms linear in the model`s free parameter for all charges is derived in closed form. 62 refs., 4 figs.« less

BOOK REVIEW: Quantum Field Theory in a Nutshell (2nd edn) Quantum Field Theory in a Nutshell (2nd edn)

NASA Astrophysics Data System (ADS)

Peskin, Michael E.

2011-04-01

Anthony Zee is not only a leading theoretical physicist but also an author of popular books on both physics and non-physics topics. I recommend especially `Swallowing Clouds', on Chinese cooking and its folklore. Thus, it is not surprising that his textbook has a unique flavor. Derivations end, not with `QED' but with exclamation points. At the end of one argument, we read `Vive Cauchy!', in another `the theorem practically exudes generality'. This is quantum field theory taught at the knee of an eccentric uncle; one who loves the grandeur of his subject, has a keen eye for a slick argument, and is eager to share his repertoire of anecdotes about Feynman, Fermi, and all of his heroes. A one-page section entitled `Electric Charge' illustrates the depth and tone of the book. In the previous section, Zee has computed the Feynman diagram responsible for vacuum polarization, in which a photon converts briefly to a virtual electron-positron pair. In the first paragraph, he evaluates this expression, giving a concrete formula for the momentum-dependence of the electric charge, an important effect of quantum field theory. Next, he dismisses other possible diagrams that could affect the value of the electric charge. Most authors would give an explicit argument that these diagrams cancel, but for Zee it is more important to make the point that this result is expected and, from the right point of view, obvious. Finally, he discusses the implications for the relative size of the charges of the electron and the proton. If the magnitudes of charges are affected by interactions, and the proton has strong interactions but the electron does not, can it make sense that the charges of the proton and the electron are exactly equal and opposite? The answer is yes, and also that this was the real point of the whole derivation. The book takes on the full range of topics covered in typical graduate course in quantum field theory, and many additional topics: magnetic monopoles, solitons and topology, and applications to condensed matter systems including the Peierls instability and the quantum Hall fluid. It is a large amount of territory to cover in a single volume. Few derivations are more than one page long. Those that fit in that space are very smooth, but others are too abbreviated to be fully comprehensible. The prose that accompanies the derivations, though, is always enticing. Zee misses no opportunity to point out that an argument he gives opens the door to some deeper subject that he encourages the reader to explore. I do warn students that it is easy to learn from this book how to talk quantum field theory without understanding it. To avoid this pitfall, it is important (as Zee emphasizes) to fill in the steps of his arguments with hard calculation. One topic from which Zee does not restrain himself is the quantum theory of gravity. In the first hundred pages we find a `concise introduction to curved spacetime' that includes a very pretty derivation of the Christoffel symbol from the geodesic equation. Toward the end of the book, there is a set of chapters devoted to the quantization of the gravitational field. The structure of the graviton propagator is worked out carefully. The van Dam-Veltman discontinuity between massless and massive spin 2 exchange is explained clearly. But after this Zee runs out of steam in presenting fully worked arguments. Still, there is room for more prose on connections to the great mysteries of the subject: the ultraviolet behavior, the cosmological constant, and the unification of forces. A new chapter added to the second edition discusses `Is Einstein Gravity The Square Of Yang-Mills Theory?' and suggests an affirmative answer, based on brand-new developments in perturbative quantum field theory. Quantum field theory is a large subject that still has not reached its definitive form. As such, there is room for many textbooks of complementary character. Zee states frankly, `It is not the purpose of this book to teach you to calculate cross sections for a living.' Students can use other books to dot the i's. This one can help them love the subject and race to its frontier.

Tunable quantum criticality and super-ballistic transport in a "charge" Kondo circuit.

PubMed

Iftikhar, Z; Anthore, A; Mitchell, A K; Parmentier, F D; Gennser, U; Ouerghi, A; Cavanna, A; Mora, C; Simon, P; Pierre, F

2018-05-03

Quantum phase transitions (QPTs) are ubiquitous in strongly-correlated materials. However the microscopic complexity of these systems impedes the quantitative understanding of QPTs. Here, we observe and thoroughly analyze the rich strongly-correlated physics in two profoundly dissimilar regimes of quantum criticality. With a circuit implementing a quantum simulator for the three-channel Kondo model, we reveal the universal scalings toward different low-temperature fixed points and along the multiple crossovers from quantum criticality. Notably, an unanticipated violation of the maximum conductance for ballistic free electrons is uncovered. The present charge pseudospin implementation of a Kondo impurity opens access to a broad variety of strongly-correlated phenomena. Copyright © 2018, American Association for the Advancement of Science.

Semiclassical theory of the tunneling anomaly in partially spin-polarized compressible quantum Hall states

NASA Astrophysics Data System (ADS)

Chowdhury, Debanjan; Skinner, Brian; Lee, Patrick A.

2018-05-01

Electron tunneling into a system with strong interactions is known to exhibit an anomaly, in which the tunneling conductance vanishes continuously at low energy due to many-body interactions. Recent measurements have probed this anomaly in a quantum Hall bilayer of the half-filled Landau level, and shown that the anomaly apparently gets stronger as the half-filled Landau level is increasingly spin polarized. Motivated by this result, we construct a semiclassical hydrodynamic theory of the tunneling anomaly in terms of the charge-spreading action associated with tunneling between two copies of the Halperin-Lee-Read state with partial spin polarization. This theory is complementary to our recent work (D. Chowdhury, B. Skinner, and P. A. Lee, arXiv:1709.06091) where the electron spectral function was computed directly using an instanton-based approach. Our results show that the experimental observation cannot be understood within conventional theories of the tunneling anomaly, in which the spreading of the injected charge is driven by the mean-field Coulomb energy. However, we identify a qualitatively new regime, in which the mean-field Coulomb energy is effectively quenched and the tunneling anomaly is dominated by the finite compressibility of the composite Fermion liquid.

Molecular structure, vibrational analysis (IR and Raman) and quantum chemical investigations of 1-aminoisoquinoline

NASA Astrophysics Data System (ADS)

Sivaprakash, S.; Prakash, S.; Mohan, S.; Jose, Sujin P.

2017-12-01

Quantum chemical calculations of energy and geometrical parameters of 1-aminoisoquinoline [1-AIQ] were carried out by using DFT/B3LYP method using 6-311G (d,p), 6-311G++(d,p) and cc-pVTZ basis sets. The vibrational wavenumbers were computed for the energetically most stable, optimized geometry. The vibrational assignments were performed on the basis of potential energy distribution (PED) using VEDA program. The NBO analysis was done to investigate the intra molecular charge transfer of the molecule. The frontier molecular orbital (FMO) analysis was carried out and the chemical reactivity descriptors of the molecule were studied. The Mulliken charge analysis, molecular electrostatic potential (MEP), HOMO-LUMO energy gap and the related properties were also investigated at B3LYP level. The absorption spectrum of the molecule was studied from UV-Visible analysis by using time-dependent density functional theory (TD-DFT). Fourier Transform Infrared spectrum (FT-IR) and Raman spectrum of 1-AIQ compound were analyzed and recorded in the range 4000-400 cm-1 and 3500-100 cm-1 respectively. The experimentally determined wavenumbers were compared with those calculated theoretically and they complement each other.

Private quantum computation: an introduction to blind quantum computing and related protocols

NASA Astrophysics Data System (ADS)

Fitzsimons, Joseph F.

2017-06-01

Quantum technologies hold the promise of not only faster algorithmic processing of data, via quantum computation, but also of more secure communications, in the form of quantum cryptography. In recent years, a number of protocols have emerged which seek to marry these concepts for the purpose of securing computation rather than communication. These protocols address the task of securely delegating quantum computation to an untrusted device while maintaining the privacy, and in some instances the integrity, of the computation. We present a review of the progress to date in this emerging area.

Color-selective photodetection from intermediate colloidal quantum dots buried in amorphous-oxide semiconductors.

PubMed

Cho, Kyung-Sang; Heo, Keun; Baik, Chan-Wook; Choi, Jun Young; Jeong, Heejeong; Hwang, Sungwoo; Lee, Sang Yeol

2017-10-10

We report color-selective photodetection from intermediate, monolayered, quantum dots buried in between amorphous-oxide semiconductors. The proposed active channel in phototransistors is a hybrid configuration of oxide-quantum dot-oxide layers, where the gate-tunable electrical property of silicon-doped, indium-zinc-oxide layers is incorporated with the color-selective properties of quantum dots. A remarkably high detectivity (8.1 × 10 13 Jones) is obtained, along with three major findings: fast charge separation in monolayered quantum dots; efficient charge transport through high-mobility oxide layers (20 cm 2  V -1  s -1 ); and gate-tunable drain-current modulation. Particularly, the fast charge separation rate of 3.3 ns -1 measured with time-resolved photoluminescence is attributed to the intermediate quantum dots buried in oxide layers. These results facilitate the realization of efficient color-selective detection exhibiting a photoconductive gain of 10 7 , obtained using a room-temperature deposition of oxide layers and a solution process of quantum dots. This work offers promising opportunities in emerging applications for color detection with sensitivity, transparency, and flexibility.The development of highly sensitive photodetectors is important for image sensing and optical communication applications. Cho et al., report ultra-sensitive photodetectors based on monolayered quantum dots buried in between amorphous-oxide semiconductors and demonstrate color-detecting logic gates.

Charging/discharging behavior and mechanism of silicon quantum dots embedded in amorphous silicon carbide films

NASA Astrophysics Data System (ADS)

Wen, Xixing; Zeng, Xiangbin; Zheng, Wenjun; Liao, Wugang; Feng, Feng

2015-01-01

The charging/discharging behavior of Si quantum dots (QDs) embedded in amorphous silicon carbide (a-SiCx) was investigated based on the Al/insulating layer/Si QDs embedded in a-SiCx/SiO2/p-Si (metal-insulator-quantum dots-oxide-silicon) multilayer structure by capacitance-voltage (C-V) and conductance-voltage (G-V) measurements. Transmission electron microscopy and Raman scattering spectroscopy measurements reveal the microstructure and distribution of Si QDs. The occurrence and shift of conductance peaks indicate the carrier transfer and the charging/discharging behavior of Si QDs. The multilayer structure shows a large memory window of 5.2 eV at ±8 V sweeping voltage. Analysis of the C-V and G-V results allows a quantification of the Coulomb charging energy and the trapped charge density associated with the charging/discharging behavior. It is found that the memory window is related to the size effect, and Si QDs with large size or low Coulomb charging energy can trap two or more electrons by changing the charging voltage. Meanwhile, the estimated lower potential barrier height between Si QD and a-SiCx, and the lower Coulomb charging energy of Si QDs could enhance the charging and discharging effect of Si QDs and lead to an enlarged memory window. Further studies of the charging/discharging mechanism of Si QDs embedded in a-SiCx can promote the application of Si QDs in low-power consumption semiconductor memory devices.

OpenFlow Extensions for Programmable Quantum Networks

DTIC Science & Technology

2017-06-19

Extensions for Programmable Quantum Networks by Venkat Dasari, Nikolai Snow, and Billy Geerhart Computational and Information Sciences Directorate...distribution is unlimited. 1 1. Introduction Quantum networks and quantum computing have been receiving a surge of interest recently.1–3 However, there has...communicate using entangled particles and perform calculations using quantum logic gates. Additionally, quantum computing uses a quantum bit (qubit

Disciplines, models, and computers: the path to computational quantum chemistry.

PubMed

Lenhard, Johannes

2014-12-01

Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

Extended Quantum Field Theory, Index Theory, and the Parity Anomaly

NASA Astrophysics Data System (ADS)

Müller, Lukas; Szabo, Richard J.

2018-06-01

We use techniques from functorial quantum field theory to provide a geometric description of the parity anomaly in fermionic systems coupled to background gauge and gravitational fields on odd-dimensional spacetimes. We give an explicit construction of a geometric cobordism bicategory which incorporates general background fields in a stack, and together with the theory of symmetric monoidal bicategories we use it to provide the concrete forms of invertible extended quantum field theories which capture anomalies in both the path integral and Hamiltonian frameworks. Specialising this situation by using the extension of the Atiyah-Patodi-Singer index theorem to manifolds with corners due to Loya and Melrose, we obtain a new Hamiltonian perspective on the parity anomaly. We compute explicitly the 2-cocycle of the projective representation of the gauge symmetry on the quantum state space, which is defined in a parity-symmetric way by suitably augmenting the standard chiral fermionic Fock spaces with Lagrangian subspaces of zero modes of the Dirac Hamiltonian that naturally appear in the index theorem. We describe the significance of our constructions for the bulk-boundary correspondence in a large class of time-reversal invariant gauge-gravity symmetry-protected topological phases of quantum matter with gapless charged boundary fermions, including the standard topological insulator in 3 + 1 dimensions.

Deterministic delivery of remote entanglement on a quantum network.

PubMed

Humphreys, Peter C; Kalb, Norbert; Morits, Jaco P J; Schouten, Raymond N; Vermeulen, Raymond F L; Twitchen, Daniel J; Markham, Matthew; Hanson, Ronald

2018-06-01

Large-scale quantum networks promise to enable secure communication, distributed quantum computing, enhanced sensing and fundamental tests of quantum mechanics through the distribution of entanglement across nodes 1-7 . Moving beyond current two-node networks 8-13 requires the rate of entanglement generation between nodes to exceed the decoherence (loss) rate of the entanglement. If this criterion is met, intrinsically probabilistic entangling protocols can be used to provide deterministic remote entanglement at pre-specified times. Here we demonstrate this using diamond spin qubit nodes separated by two metres. We realize a fully heralded single-photon entanglement protocol that achieves entangling rates of up to 39 hertz, three orders of magnitude higher than previously demonstrated two-photon protocols on this platform 14 . At the same time, we suppress the decoherence rate of remote-entangled states to five hertz through dynamical decoupling. By combining these results with efficient charge-state control and mitigation of spectral diffusion, we deterministically deliver a fresh remote state with an average entanglement fidelity of more than 0.5 at every clock cycle of about 100 milliseconds without any pre- or post-selection. These results demonstrate a key building block for extended quantum networks and open the door to entanglement distribution across multiple remote nodes.

Superuniversal transport near a (2 +1 ) -dimensional quantum critical point

NASA Astrophysics Data System (ADS)

Rose, F.; Dupuis, N.

2017-09-01

We compute the zero-temperature conductivity in the two-dimensional quantum O (N ) model using a nonperturbative functional renormalization-group approach. At the quantum critical point we find a universal conductivity σ*/σQ (with σQ=q2/h the quantum of conductance and q the charge) in reasonable quantitative agreement with quantum Monte Carlo simulations and conformal bootstrap results. In the ordered phase the conductivity tensor is defined, when N ≥3 , by two independent elements, σA(ω ) and σB(ω ) , respectively associated with SO (N ) rotations which do and do not change the direction of the order parameter. Whereas σA(ω →0 ) corresponds to the response of a superfluid (or perfect inductance), the numerical solution of the flow equations shows that limω→0σB(ω ) /σQ=σB*/σQ is a superuniversal (i.e., N -independent) constant. These numerical results, as well as the known exact value σB*/σQ=π /8 in the large-N limit, allow us to conjecture that σB*/σQ=π /8 holds for all values of N , a result that can be understood as a consequence of gauge invariance and asymptotic freedom of the Goldstone bosons in the low-energy limit.

Effects of increasing number of rings on the ion sensing ability of CdSe quantum dots: a theoretical study

NASA Astrophysics Data System (ADS)

Malik, Pragati; Kakkar, Rita

2018-04-01

A computational study on the structural and electronic properties of a special class of artificial atoms, known as quantum dots, has been carried out. These are semiconductors with unique optical and electronic properties and have been widely used in various applications, such as bio-sensing, bio-imaging, and so on. We have considered quantum dots belonging to II-VI types of semiconductors, due to their wide band gap, possession of large exciton binding energies and unique optical and electronic properties. We have studied their applications as chemical ion sensors by beginning with the study of the ion sensing ability of (CdSe) n ( n = 3, 6, 9 which are in the size range of 0.24, 0.49, 0.74 nm, respectively) quantum dots for cations of the zinc triad, namely Zn2+, Cd2+, Hg2+, and various anions of biological and environmental importance, and studied the effect of increasing number of rings on their ion sensing ability. The various structural, electronic, and optical properties, their interaction energies, and charge transfer on interaction with metal ions and anions have been calculated and reported. Our studies indicate that the CdSe quantum dots can be employed as sensors for both divalent cations and anions, but they can sense cations better than anions.

Recent progress of quantum annealing

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

Suzuki, Sei

2015-03-10

We review the recent progress of quantum annealing. Quantum annealing was proposed as a method to solve generic optimization problems. Recently a Canadian company has drawn a great deal of attention, as it has commercialized a quantum computer based on quantum annealing. Although the performance of quantum annealing is not sufficiently understood, it is likely that quantum annealing will be a practical method both on a conventional computer and on a quantum computer.

Effects of charge noise on a pulse-gated singlet-triplet S - T_ qubit

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

Qi, Zhenyi; Wu, X.; Ward, D. R.

Here, we study the dynamics of a pulse-gated semiconductor double-quantum-dot qubit. In our experiments, the qubit coherence times are relatively long, but the visibility of the quantum oscillations is low. We also show that these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double dot. Because effects from charge noise are largest near the singlet-triplet avoided level crossing, the visibility of the oscillations is low when the singlet-triplet avoided level crossing occurs in the vicinity of the charge degeneracy point crossed during the manipulation, but there ismore » only modest dephasing at the large detuning value at which the quantum phase accumulates. This theory also agrees with experimental data and predicts that the visibility can be increased greatly by appropriate tuning of the interdot tunneling rate.« less

Thermal stability of charged rotating quantum black holes

NASA Astrophysics Data System (ADS)

Sinha, Aloke Kumar; Majumdar, Parthasarathi

2017-12-01

Criteria for thermal stability of charged rotating black holes of any dimension are derived for horizon areas that are large relative to the Planck area (in these dimensions). The derivation is based on generic assumptions of quantum geometry, supported by some results of loop quantum gravity, and equilibrium statistical mechanics of the Grand Canonical ensemble. There is no explicit use of classical spacetime geometry in this analysis. The only assumption is that the mass of the black hole is a function of its horizon area, charge and angular momentum. Our stability criteria are then tested in detail against specific classical black holes in spacetime dimensions 4 and 5, whose metrics provide us with explicit relations for the dependence of the mass on the charge and angular momentum of the black holes. This enables us to predict which of these black holes are expected to be thermally unstable under Hawking radiation.

Effects of charge noise on a pulse-gated singlet-triplet S - T_ qubit

DOE PAGES

Qi, Zhenyi; Wu, X.; Ward, D. R.; ...

2017-09-11

Here, we study the dynamics of a pulse-gated semiconductor double-quantum-dot qubit. In our experiments, the qubit coherence times are relatively long, but the visibility of the quantum oscillations is low. We also show that these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double dot. Because effects from charge noise are largest near the singlet-triplet avoided level crossing, the visibility of the oscillations is low when the singlet-triplet avoided level crossing occurs in the vicinity of the charge degeneracy point crossed during the manipulation, but there ismore » only modest dephasing at the large detuning value at which the quantum phase accumulates. This theory also agrees with experimental data and predicts that the visibility can be increased greatly by appropriate tuning of the interdot tunneling rate.« less

Fractionally charged skyrmions in fractional quantum Hall effect

PubMed Central

Balram, Ajit C.; Wurstbauer, U.; Wójs, A.; Pinczuk, A.; Jain, J. K.

2015-01-01

The fractional quantum Hall effect has inspired searches for exotic emergent topological particles, such as fractionally charged excitations, composite fermions, abelian and nonabelian anyons and Majorana fermions. Fractionally charged skyrmions, which support both topological charge and topological vortex-like spin structure, have also been predicted to occur in the vicinity of 1/3 filling of the lowest Landau level. The fractional skyrmions, however, are anticipated to be exceedingly fragile, suppressed by very small Zeeman energies. Here we show that, slightly away from 1/3 filling, the smallest manifestations of the fractional skyrmion exist in the excitation spectrum for a broad range of Zeeman energies, and appear in resonant inelastic light scattering experiments as well-defined resonances slightly below the long wavelength spin wave mode. The spectroscopy of these exotic bound states serves as a sensitive tool for investigating the residual interaction between composite fermions, responsible for delicate new fractional quantum Hall states in this filling factor region. PMID:26608906

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.

Non-conjugated, phenyl assisted coupling in through bond electron transfer in a perylenemonoimide-triphenylamine system.

PubMed

Bell, Toby D M; Stefan, Alina; Lemaur, Vincent; Bernhardt, Stefan; Müllen, Klaus; Cornil, Jérôme; Beljonne, David; Hofkens, Johan; Van der Auweraer, Mark; De Schryver, Frans C

2007-04-01

Two donor-bridge-acceptor compounds containing triphenylamine (TPA) donors and perylenemonoimide (PMI) acceptors have been studied by spectroscopic techniques and quantum chemical computation. Both systems have been observed to emit prompt and delayed fluorescence under certain conditions indicating that forward and reverse electron transfer (ET) processes can occur between the locally excited and the charge separated states. The experimental and computational results show that the TPA and PMI chromophores are better coupled by almost 50% in the meta isomers which undergo ET more readily than the para isomers. Quantum chemical calculations indicate that this unexpected situation is the result of a phenyl group on the side of the bridge being advantageously positioned in the meta isomers. This leads to more extensive delocalisation of the TPA HOMO into the bridge enhancing the total through bond electronic coupling between the TPA and PMI chromophores. The calculations also indicate a strong angle dependence of the total coupling in both isomers. The experimental results are discussed in the context of the high temperature limit of Marcus's theory of non-adiabatic ET.

FAST TRACK COMMUNICATION: Ground-state fidelity and entanglement entropy for the quantum three-state Potts model in one spatial dimension

NASA Astrophysics Data System (ADS)

Dai, Yan-Wei; Hu, Bing-Quan; Zhao, Jian-Hui; Zhou, Huan-Qiang

2010-09-01

The ground-state fidelity per lattice site is computed for the quantum three-state Potts model in a transverse magnetic field on an infinite-size lattice in one spatial dimension in terms of the infinite matrix product state algorithm. It is found that, on the one hand, a pinch point is identified on the fidelity surface around the critical point, and on the other hand, the ground-state fidelity per lattice site exhibits bifurcations at pseudo critical points for different values of the truncation dimension, which in turn approach the critical point as the truncation dimension becomes large. This implies that the ground-state fidelity per lattice site enables us to capture spontaneous symmetry breaking when the control parameter crosses the critical value. In addition, a finite-entanglement scaling of the von Neumann entropy is performed with respect to the truncation dimension, resulting in a precise determination of the central charge at the critical point. Finally, we compute the transverse magnetization, from which the critical exponent β is extracted from the numerical data.

Extension of the quantum-kinetic model to lunar and Mars return physics

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

Liechty, D. S.; Lewis, M. J.

The ability to compute rarefied, ionized hypersonic flows is becoming more important as missions such as Earth reentry, landing high-mass payloads on Mars, and the exploration of the outer planets and their satellites are being considered. A recently introduced molecular-level chemistry model, the quantum-kinetic, or Q-K, model that predicts reaction rates for gases in thermal equilibrium and non-equilibrium using only kinetic theory and fundamental molecular properties, is extended in the current work to include electronic energy level transitions and reactions involving charged particles. Like the Q-K procedures for neutral species chemical reactions, these new models are phenomenological procedures that aimmore » to reproduce the reaction/transition rates but do not necessarily capture the exact physics. These engineering models are necessarily efficient due to the requirement to compute billions of simulated collisions in direct simulation Monte Carlo (DSMC) simulations. The new models are shown to generally agree within the spread of reported transition and reaction rates from the literature for near equilibrium conditions.« less

Noise filtering of composite pulses for singlet-triplet qubits

PubMed Central

Yang, Xu-Chen; Wang, Xin

2016-01-01

Semiconductor quantum dot spin qubits are promising candidates for quantum computing. In these systems, the dynamically corrected gates offer considerable reduction of gate errors and are therefore of great interest both theoretically and experimentally. They are, however, designed under the static-noise model and may be considered as low-frequency filters. In this work, we perform a comprehensive theoretical study of the response of a type of dynamically corrected gates, namely the supcode for singlet-triplet qubits, to realistic 1/f noises with frequency spectra 1/ωα. Through randomized benchmarking, we have found that supcode offers improvement of the gate fidelity for α  1 and the improvement becomes exponentially more pronounced with the increase of the noise exponent in the range 1  α ≤ 3 studied. On the other hand, for small α, supcode will not offer any improvement. The δJ-supcode, specifically designed for systems where the nuclear noise is absent, is found to offer additional error reduction than the full supcode for charge noises. The computed filter transfer functions of the supcode gates are also presented. PMID:27383129

Gauge invariance of fractionally charged quasiparticles and hidden topological Zn symmetry

NASA Astrophysics Data System (ADS)

Wu, Yong-Shi; Hatsugai, Yasuhiro; Kohmoto, Mahito

1991-02-01

Using the braid-group formalism we study the consequences of gauge invariance for fractionally charged anyonic quasiparticles in a two-dimensional multiply connected system. It is shown that gauge invariance requires multicomponent wave functions, and leads to the emergence of a hidden topological Zn symmetry with associated quantum number and unavoidable occurrence of level crossings for many-body eigenstates. In certain situations, it relates the fractional charge to anyon statistics. The implications for the fractional quantum Hall effect are also discussed.

DOE pushes for useful quantum computing

NASA Astrophysics Data System (ADS)

Cho, Adrian

2018-01-01

The U.S. Department of Energy (DOE) is joining the quest to develop quantum computers, devices that would exploit quantum mechanics to crack problems that overwhelm conventional computers. The initiative comes as Google and other companies race to build a quantum computer that can demonstrate "quantum supremacy" by beating classical computers on a test problem. But reaching that milestone will not mean practical uses are at hand, and the new $40 million DOE effort is intended to spur the development of useful quantum computing algorithms for its work in chemistry, materials science, nuclear physics, and particle physics. With the resources at its 17 national laboratories, DOE could play a key role in developing the machines, researchers say, although finding problems with which quantum computers can help isn't so easy.

Effect of molecular properties on the performance of polymer light-emitting diodes

NASA Astrophysics Data System (ADS)

Ramos, Marta M. D.; Almeida, A. M.; Correia, Helena M. G.; Ribeiro, R. Mendes; Stoneham, A. M.

2004-11-01

The performance of a single layer polymer light-emitting diode depends on several interdependent factors, although recombination between electrons and holes within the polymer layer is believed to play an important role. Our aim is to carry out computer experiments in which bipolar charge carriers are injected in polymer networks made of poly(p-phenylene vinylene) chains randomly oriented. In these simulations, we follow the charge evolution in time from some initial state to the steady state. The intra-molecular properties of the polymer molecules obtained from self-consistent quantum molecular dynamics calculations are used in the mesoscopic model. The purpose of the present work is to clarify the effects of intra-molecular charge mobility and energy disorder on recombination efficiency. In particular, we find that charge mobility along the polymer chains has a serious influence on recombination within the polymer layer. Our results also show that energy disorder due to differences in ionization potential and electron affinity of neighbouring molecules affects mainly recombinations that occur near the electrodes at polymer chains parallel to them.

A multichannel model for the self-consistent analysis of coherent transport in graphene nanoribbons.

PubMed

Mencarelli, Davide; Pierantoni, Luca; Farina, Marco; Di Donato, Andrea; Rozzi, Tullio

2011-08-23

In this contribution, we analyze the multichannel coherent transport in graphene nanoribbons (GNRs) by a scattering matrix approach. We consider the transport properties of GNR devices of a very general form, involving multiple bands and multiple leads. The 2D quantum transport over the whole GNR surface, described by the Schrödinger equation, is strongly nonlinear as it implies calculation of self-generated and externally applied electrostatic potentials, solutions of the 3D Poisson equation. The surface charge density is computed as a balance of carriers traveling through the channel at all of the allowed energies. Moreover, formation of bound charges corresponding to a discrete modal spectrum is observed and included in the model. We provide simulation examples by considering GNR configurations typical for transistor devices and GNR protrusions that find an interesting application as cold cathodes for X-ray generation. With reference to the latter case, a unified model is required in order to couple charge transport and charge emission. However, to a first approximation, these could be considered as independent problems, as in the example. © 2011 American Chemical Society

Geometric manipulation of trapped ions for quantum computation.

PubMed

Duan, L M; Cirac, J I; Zoller, P

2001-06-01

We propose an experimentally feasible scheme to achieve quantum computation based solely on geometric manipulations of a quantum system. The desired geometric operations are obtained by driving the quantum system to undergo appropriate adiabatic cyclic evolutions. Our implementation of the all-geometric quantum computation is based on laser manipulation of a set of trapped ions. An all-geometric approach, apart from its fundamental interest, offers a possible method for robust quantum computation.

Cooling the Collective Motion of Trapped Ions to Initialize a Quantum Register

DTIC Science & Technology

2016-09-13

computation [1] provides a gen- eral framework for fundamental investigations into sub- jects such as entanglement, quantum measurement, and quantum ...information theory. Since quantum computation relies on entanglement between qubits, any implementa- tion of a quantum computer must offer isolation from the...for realiz- ing a quantum computer , which is scalable to an arbitrary number of qubits. Their scheme is based on a collection of trapped atomic ions

Quantum computing on encrypted data

NASA Astrophysics Data System (ADS)

Fisher, K. A. G.; Broadbent, A.; Shalm, L. K.; Yan, Z.; Lavoie, J.; Prevedel, R.; Jennewein, T.; Resch, K. J.

2014-01-01

The ability to perform computations on encrypted data is a powerful tool for protecting privacy. Recently, protocols to achieve this on classical computing systems have been found. Here, we present an efficient solution to the quantum analogue of this problem that enables arbitrary quantum computations to be carried out on encrypted quantum data. We prove that an untrusted server can implement a universal set of quantum gates on encrypted quantum bits (qubits) without learning any information about the inputs, while the client, knowing the decryption key, can easily decrypt the results of the computation. We experimentally demonstrate, using single photons and linear optics, the encryption and decryption scheme on a set of gates sufficient for arbitrary quantum computations. As our protocol requires few extra resources compared with other schemes it can be easily incorporated into the design of future quantum servers. These results will play a key role in enabling the development of secure distributed quantum systems.

Quantum computing on encrypted data.

PubMed

Fisher, K A G; Broadbent, A; Shalm, L K; Yan, Z; Lavoie, J; Prevedel, R; Jennewein, T; Resch, K J

2014-01-01

The ability to perform computations on encrypted data is a powerful tool for protecting privacy. Recently, protocols to achieve this on classical computing systems have been found. Here, we present an efficient solution to the quantum analogue of this problem that enables arbitrary quantum computations to be carried out on encrypted quantum data. We prove that an untrusted server can implement a universal set of quantum gates on encrypted quantum bits (qubits) without learning any information about the inputs, while the client, knowing the decryption key, can easily decrypt the results of the computation. We experimentally demonstrate, using single photons and linear optics, the encryption and decryption scheme on a set of gates sufficient for arbitrary quantum computations. As our protocol requires few extra resources compared with other schemes it can be easily incorporated into the design of future quantum servers. These results will play a key role in enabling the development of secure distributed quantum systems.

Research progress on quantum informatics and quantum computation

NASA Astrophysics Data System (ADS)

Zhao, Yusheng

2018-03-01

Quantum informatics is an emerging interdisciplinary subject developed by the combination of quantum mechanics, information science, and computer science in the 1980s. The birth and development of quantum information science has far-reaching significance in science and technology. At present, the application of quantum information technology has become the direction of people’s efforts. The preparation, storage, purification and regulation, transmission, quantum coding and decoding of quantum state have become the hotspot of scientists and technicians, which have a profound impact on the national economy and the people’s livelihood, technology and defense technology. This paper first summarizes the background of quantum information science and quantum computer and the current situation of domestic and foreign research, and then introduces the basic knowledge and basic concepts of quantum computing. Finally, several quantum algorithms are introduced in detail, including Quantum Fourier transform, Deutsch-Jozsa algorithm, Shor’s quantum algorithm, quantum phase estimation.

Generation and characterization of a perfect vortex beam with a large topological charge through a digital micromirror device.

PubMed

Chen, Yue; Fang, Zhao-Xiang; Ren, Yu-Xuan; Gong, Lei; Lu, Rong-De

2015-09-20

Optical vortices are associated with a spatial phase singularity. Such a beam with a vortex is valuable in optical microscopy, hyper-entanglement, and optical levitation. In these applications, vortex beams with a perfect circle shape and a large topological charge are highly desirable. But the generation of perfect vortices with high topological charges is challenging. We present a novel method to create perfect vortex beams with large topological charges using a digital micromirror device (DMD) through binary amplitude modulation and a narrow Gaussian approximation. The DMD with binary holograms encoding both the spatial amplitude and the phase could generate fast switchable, reconfigurable optical vortex beams with significantly high quality and fidelity. With either the binary Lee hologram or the superpixel binary encoding technique, we were able to generate the corresponding hologram with high fidelity and create a perfect vortex with topological charge as large as 90. The physical properties of the perfect vortex beam produced were characterized through measurements of propagation dynamics and the focusing fields. The measurements show good consistency with the theoretical simulation. The perfect vortex beam produced satisfies high-demand utilization in optical manipulation and control, momentum transfer, quantum computing, and biophotonics.

Potential energy functions for atomic-level simulations of water and organic and biomolecular systems.

PubMed

Jorgensen, William L; Tirado-Rives, Julian

2005-05-10

An overview is provided on the development and status of potential energy functions that are used in atomic-level statistical mechanics and molecular dynamics simulations of water and of organic and biomolecular systems. Some topics that are considered are the form of force fields, their parameterization and performance, simulations of organic liquids, computation of free energies of hydration, universal extension for organic molecules, and choice of atomic charges. The discussion of water models covers some history, performance issues, and special topics such as nuclear quantum effects.

Nanoelectromechanical systems: Nanodevice motion at microwave frequencies

NASA Astrophysics Data System (ADS)

Henry Huang, Xue Ming; Zorman, Christian A.; Mehregany, Mehran; Roukes, Michael L.

2003-01-01

It has been almost forgotten that the first computers envisaged by Charles Babbage in the early 1800s were mechanical and not electronic, but the development of high-frequency nanoelectromechanical systems is now promising a range of new applications, including sensitive mechanical charge detectors and mechanical devices for high-frequency signal processing, biological imaging and quantum measurement. Here we describe the construction of nanodevices that will operate with fundamental frequencies in the previously inaccessible microwave range (greater than 1 gigahertz). This achievement represents a significant advance in the quest for extremely high-frequency nanoelectromechanical 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.

Blueprint for a microwave trapped ion quantum computer.

PubMed

Lekitsch, Bjoern; Weidt, Sebastian; Fowler, Austin G; Mølmer, Klaus; Devitt, Simon J; Wunderlich, Christof; Hensinger, Winfried K

2017-02-01

The availability of a universal quantum computer may have a fundamental impact on a vast number of research fields and on society as a whole. An increasingly large scientific and industrial community is working toward the realization of such a device. An arbitrarily large quantum computer may best be constructed using a modular approach. We present a blueprint for a trapped ion-based scalable quantum computer module, making it possible to create a scalable quantum computer architecture based on long-wavelength radiation quantum gates. The modules control all operations as stand-alone units, are constructed using silicon microfabrication techniques, and are within reach of current technology. To perform the required quantum computations, the modules make use of long-wavelength radiation-based quantum gate technology. To scale this microwave quantum computer architecture to a large size, we present a fully scalable design that makes use of ion transport between different modules, thereby allowing arbitrarily many modules to be connected to construct a large-scale device. A high error-threshold surface error correction code can be implemented in the proposed architecture to execute fault-tolerant operations. With appropriate adjustments, the proposed modules are also suitable for alternative trapped ion quantum computer architectures, such as schemes using photonic interconnects.

Magnetic Dirac Fermions and Chern Insulator Supported on Pristine Silicon Surface

NASA Astrophysics Data System (ADS)

Fu, Huixia; Liu, Zheng; Sun, Jia-Tao; Meng, Sheng

Emergence of ferromagnetism in non-magnetic semiconductors is strongly desirable, especially in topological materials thanks to the possibility to achieve quantum anomalous Hall effect. Based on first principles calculations, we propose that for Si thin film grown on metal substrate, the pristine Si(111)-r3xr3 surface with a spontaneous weak reconstruction has a strong tendency of ferromagnetism and nontrivial topological properties, characterized by spin polarized Dirac-fermion surface states. In contrast to conventional routes relying on introduction of alien charge carriers or specially patterned substrates, the spontaneous magnetic order and spin-orbit coupling on the pristine silicon surface together gives rise to quantized anomalous Hall effect with a finite Chern number C = -1. This work suggests exciting opportunities in silicon-based spintronics and quantum computing free from alien dopants or proximity effects.

A Pearson Effective Potential for Monte Carlo Simulation of Quantum Confinement Effects in nMOSFETs

NASA Astrophysics Data System (ADS)

Jaud, Marie-Anne; Barraud, Sylvain; Saint-Martin, Jérôme; Bournel, Arnaud; Dollfus, Philippe; Jaouen, Hervé

2008-12-01

A Pearson Effective Potential model for including quantization effects in the simulation of nanoscale nMOSFETs has been developed. This model, based on a realistic description of the function representing the non zero-size of the electron wave packet, has been used in a Monte-Carlo simulator for bulk, single gate SOI and double-gate SOI devices. In the case of SOI capacitors, the electron density has been computed for a large range of effective field (between 0.1 MV/cm and 1 MV/cm) and for various silicon film thicknesses (between 5 nm and 20 nm). A good agreement with the Schroedinger-Poisson results is obtained both on the total inversion charge and on the electron density profiles. The ability of an Effective Potential approach to accurately reproduce electrostatic quantum confinement effects is clearly demonstrated.

A scalable quantum computer with ions in an array of microtraps

PubMed

Cirac; Zoller

2000-04-06

Quantum computers require the storage of quantum information in a set of two-level systems (called qubits), the processing of this information using quantum gates and a means of final readout. So far, only a few systems have been identified as potentially viable quantum computer models--accurate quantum control of the coherent evolution is required in order to realize gate operations, while at the same time decoherence must be avoided. Examples include quantum optical systems (such as those utilizing trapped ions or neutral atoms, cavity quantum electrodynamics and nuclear magnetic resonance) and solid state systems (using nuclear spins, quantum dots and Josephson junctions). The most advanced candidates are the quantum optical and nuclear magnetic resonance systems, and we expect that they will allow quantum computing with about ten qubits within the next few years. This is still far from the numbers required for useful applications: for example, the factorization of a 200-digit number requires about 3,500 qubits, rising to 100,000 if error correction is implemented. Scalability of proposed quantum computer architectures to many qubits is thus of central importance. Here we propose a model for an ion trap quantum computer that combines scalability (a feature usually associated with solid state proposals) with the advantages of quantum optical systems (in particular, quantum control and long decoherence times).

Open-System Quantum Annealing in Mean-Field Models with Exponential Degeneracy

DTIC Science & Technology

2016-08-25

life quantum computers are inevitably affected by intrinsic noise resulting in dissipative nonunitary dynamics realized by these devices. We consider an... quantum computer . DOI: 10.1103/PhysRevX.6.021028 Subject Areas: Condensed Matter Physics, Quantum Physics, Quantum Information I. INTRODUCTION Quantum ... computing hardware is affected by a substantial level of intrinsic noise and therefore naturally realizes dis- sipative quantum dynamics [1,2

Quasi-classical modeling of molecular quantum-dot cellular automata multidriver gates

NASA Astrophysics Data System (ADS)

Rahimi, Ehsan; Nejad, Shahram Mohammad

2012-05-01

Molecular quantum-dot cellular automata (mQCA) has received considerable attention in nanoscience. Unlike the current-based molecular switches, where the digital data is represented by the on/off states of the switches, in mQCA devices, binary information is encoded in charge configuration within molecular redox centers. The mQCA paradigm allows high device density and ultra-low power consumption. Digital mQCA gates are the building blocks of circuits in this paradigm. Design and analysis of these gates require quantum chemical calculations, which are demanding in computer time and memory. Therefore, developing simple models to probe mQCA gates is of paramount importance. We derive a semi-classical model to study the steady-state output polarization of mQCA multidriver gates, directly from the two-state approximation in electron transfer theory. The accuracy and validity of this model are analyzed using full quantum chemistry calculations. A complete set of logic gates, including inverters and minority voters, are implemented to provide an appropriate test bench in the two-dot mQCA regime. We also briefly discuss how the QCADesigner tool could find its application in simulation of mQCA devices.

Imaging Anyons with Scanning Tunneling Microscopy

NASA Astrophysics Data System (ADS)

Papić, Zlatko; Mong, Roger S. K.; Yazdani, Ali; Zaletel, Michael P.

2018-01-01

Anyons are exotic quasiparticles with fractional charge that can emerge as fundamental excitations of strongly interacting topological quantum phases of matter. Unlike ordinary fermions and bosons, they may obey non-Abelian statistics—a property that would help realize fault-tolerant quantum computation. Non-Abelian anyons have long been predicted to occur in the fractional quantum Hall (FQH) phases that form in two-dimensional electron gases in the presence of a large magnetic field, such as the ν =5 /2 FQH state. However, direct experimental evidence of anyons and tests that can distinguish between Abelian and non-Abelian quantum ground states with such excitations have remained elusive. Here, we propose a new experimental approach to directly visualize the structure of interacting electronic states of FQH states with the STM. Our theoretical calculations show how spectroscopy mapping with the STM near individual impurity defects can be used to image fractional statistics in FQH states, identifying unique signatures in such measurements that can distinguish different proposed ground states. The presence of locally trapped anyons should leave distinct signatures in STM spectroscopic maps, and enables a new approach to directly detect—and perhaps ultimately manipulate—these exotic quasiparticles.

Dephasing in a 5/2 quantum Hall Mach-Zehnder interferometer due to the presence of neutral edge modes

NASA Astrophysics Data System (ADS)

Dinaii, Yehuda; Goldstein, Moshe; Gefen, Yuval

Non-Abelian statistics is an intriguing feature predicted to characterize quasiparticles in certain topological phases of matter. This property is both fascinating on the theoretical side and the key ingredient for the implementation of future topological quantum computers. A smoking gun manifestation of non-Abelian statistics consists of demonstrating that braiding of quasiparticles leads to transitions among different states in the relevant degenerate Hilbert manifold. This can be achieved utilizing a Mach-Zehnder interferometer, where Coulomb effects can be neglected, and the electric current is expected to carry clear signatures of non-Abelianity. Here we argue that attempts to measure non-Abelian statistics in the prominent quantum Hall fraction of 5/2 may fail; this can be understood by studying the corresponding edge theory at finite temperatures and bias. We find that the presence of neutral modes imposes stronger limitations on the experimental conditions as compared to quantum Hall states that do not support neutral edge modes. We discuss how to overcome this hindrance. Interestingly, neutral-mode-induced dephasing can be quite different in the Pfaffian state as compared to the anti-Pfaffian state, if the neutral and charge velocities are comparable.

Quantum Accelerators for High-performance Computing Systems

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

Humble, Travis S.; Britt, Keith A.; Mohiyaddin, Fahd A.

We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and conventional programs challenges the intersection of these computational models. Following a brief overview of the state of the art, we discuss recent advances in programming and execution models for hybrid quantum-classical computing. We discuss a novel quantum-accelerator framework that uses specialized kernels to offload select workloads while integrating with existing computing infrastructure. We elaborate on the role of the host operating system to manage these unique accelerator resources, themore » prospects for deploying quantum modules, and the requirements placed on the language hierarchy connecting these different system components. We draw on recent advances in the modeling and simulation of quantum computing systems with the development of architectures for hybrid high-performance computing systems and the realization of software stacks for controlling quantum devices. Finally, we present simulation results that describe the expected system-level behavior of high-performance computing systems composed from compute nodes with quantum processing units. We describe performance for these hybrid systems in terms of time-to-solution, accuracy, and energy consumption, and we use simple application examples to estimate the performance advantage of quantum acceleration.« less

Substrate driven photochemistry of CdSe quantum dot films: charge injection and irreversible transformations on oxide surfaces.

PubMed

Tvrdy, Kevin; Kamat, Prashant V

2009-04-23

The photochemical behavior of CdSe quantum dots anchored to different surfaces was probed through their deposition on glass, SiO2, and TiO2 films. Following visible light irradiation under ambient conditions, CdSe quantum dots deposited on semiconducting TiO2 surface degraded, where no such degradation was observed when deposited on inert SiO2 surface or glass. Fluorescence decay and transient absorption experiments confirmed that charge injection from excited CdSe into TiO2 occurs with an apparent rate constant of 5.62 x 10(8) s(-1) and is the primary event responsible for photodegradation. In the presence of air, injected electrons are scavenged by surface adsorbed oxygen leaving behind reactive holes which induce anodic corrosion of CdSe quantum dots. In a vacuum environment, minimal CdSe degradation was observed as electron scavenging by oxygen is replaced with charge recombination between injected electrons and holes in CdSe nanocrystals. Spectroscopic measurements presented in this study highlight the role of both substrate and medium in dictating the photochemistry of CdSe quantum dots.

Adiabatic topological quantum computing

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

Cesare, Chris; Landahl, Andrew J.; Bacon, Dave

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here, we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev’s surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computationmore » size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.« less

Adiabatic topological quantum computing

DOE PAGES

Cesare, Chris; Landahl, Andrew J.; Bacon, Dave; ...

2015-07-31

Topological quantum computing promises error-resistant quantum computation without active error correction. However, there is a worry that during the process of executing quantum gates by braiding anyons around each other, extra anyonic excitations will be created that will disorder the encoded quantum information. Here, we explore this question in detail by studying adiabatic code deformations on Hamiltonians based on topological codes, notably Kitaev’s surface codes and the more recently discovered color codes. We develop protocols that enable universal quantum computing by adiabatic evolution in a way that keeps the energy gap of the system constant with respect to the computationmore » size and introduces only simple local Hamiltonian interactions. This allows one to perform holonomic quantum computing with these topological quantum computing systems. The tools we develop allow one to go beyond numerical simulations and understand these processes analytically.« less

Quantum computing and probability.

PubMed

Ferry, David K

2009-11-25

Over the past two decades, quantum computing has become a popular and promising approach to trying to solve computationally difficult problems. Missing in many descriptions of quantum computing is just how probability enters into the process. Here, we discuss some simple examples of how uncertainty and probability enter, and how this and the ideas of quantum computing challenge our interpretations of quantum mechanics. It is found that this uncertainty can lead to intrinsic decoherence, and this raises challenges for error correction.

Fast non-Abelian geometric gates via transitionless quantum driving.

PubMed

Zhang, J; Kyaw, Thi Ha; Tong, D M; Sjöqvist, Erik; Kwek, Leong-Chuan

2015-12-21

A practical quantum computer must be capable of performing high fidelity quantum gates on a set of quantum bits (qubits). In the presence of noise, the realization of such gates poses daunting challenges. Geometric phases, which possess intrinsic noise-tolerant features, hold the promise for performing robust quantum computation. In particular, quantum holonomies, i.e., non-Abelian geometric phases, naturally lead to universal quantum computation due to their non-commutativity. Although quantum gates based on adiabatic holonomies have already been proposed, the slow evolution eventually compromises qubit coherence and computational power. Here, we propose a general approach to speed up an implementation of adiabatic holonomic gates by using transitionless driving techniques and show how such a universal set of fast geometric quantum gates in a superconducting circuit architecture can be obtained in an all-geometric approach. Compared with standard non-adiabatic holonomic quantum computation, the holonomies obtained in our approach tends asymptotically to those of the adiabatic approach in the long run-time limit and thus might open up a new horizon for realizing a practical quantum computer.

Fast non-Abelian geometric gates via transitionless quantum driving

PubMed Central

Zhang, J.; Kyaw, Thi Ha; Tong, D. M.; Sjöqvist, Erik; Kwek, Leong-Chuan

2015-01-01

A practical quantum computer must be capable of performing high fidelity quantum gates on a set of quantum bits (qubits). In the presence of noise, the realization of such gates poses daunting challenges. Geometric phases, which possess intrinsic noise-tolerant features, hold the promise for performing robust quantum computation. In particular, quantum holonomies, i.e., non-Abelian geometric phases, naturally lead to universal quantum computation due to their non-commutativity. Although quantum gates based on adiabatic holonomies have already been proposed, the slow evolution eventually compromises qubit coherence and computational power. Here, we propose a general approach to speed up an implementation of adiabatic holonomic gates by using transitionless driving techniques and show how such a universal set of fast geometric quantum gates in a superconducting circuit architecture can be obtained in an all-geometric approach. Compared with standard non-adiabatic holonomic quantum computation, the holonomies obtained in our approach tends asymptotically to those of the adiabatic approach in the long run-time limit and thus might open up a new horizon for realizing a practical quantum computer. PMID:26687580

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.

Single electron probes of fractional quantum hall states

NASA Astrophysics Data System (ADS)

Venkatachalam, Vivek

When electrons are confined to a two dimensional layer with a perpendicular applied magnetic field, such that the ratio of electrons to flux quanta (nu) is a small integer or simple rational value, these electrons condense into remarkable new phases of matter that are strikingly different from the metallic electron gas that exists in the absence of a magnetic field. These phases, called integer or fractional quantum Hall (IQH or FQH) states, appear to be conventional insulators in their bulk, but behave as a dissipationless metal along their edge. Furthermore, electrical measurements of such a system are largely insensitive to the detailed geometry of how the system is contacted or even how large the system is... only the order in which contacts are made appears to matter. This insensitivity to local geometry has since appeared in a number of other two and three dimensional systems, earning them the classification of "topological insulators" and prompting an enormous experimental and theoretical effort to understand their properties and perhaps manipulate these properties to create robust quantum information processors. The focus of this thesis will be two experiments designed to elucidate remarkable properties of the metallic edge and insulating bulk of certain FQH systems. To study such systems, we can use mesoscopic devices known as single electron transistors (SETs). These devices operate by watching single electrons hop into and out of a confining box and into a nearby wire (for measurement). If it is initially unfavorable for an electron to leave the box, it can be made favorable by bringing another charge nearby, modifying the energy of the confined electron and pushing it out of the box and into the nearby wire. In this way, the SET can measure nearby charges. Alternatively, we can heat up the nearby wire to make it easier for electrons to enter and leave the box. In this way, the SET is a sensitive thermometer. First, by operating the SET as an electrometer, we measure the local charge of the nu = 5/2 FQH state. An immediate consequence of measuring fractionally quantized conductance plateaus is that the charge of local excitations should be a fraction of e, the charge of an electron. The simplest charge that would be expected at nu = 5/2 would e/2. However, if the charged particles that condense into the nu = 5/2 FQH state are paired, the expected local charge becomes e/4. By watching these local charges being added to compressible puddles at nu = 5/2 and nu = 7/3, we find that the local charge at nu = 5/2 is indeed e/4, indicating that objects of charge e are pairing to form the ground state of the system. This has implications for the future possibility of detecting non-Abelian braiding statistics in this state, and is described in detail in Chapter 2. By further monitoring how eagerly these e/4 particles enter puddles as we increase the temperature, we can attempt to identify the presence of some excess entropy related to an unconventional degeneracy of their ground state. Such an entropy would be expected if the nu = 5/2 state exhibited non-Abelian braiding statistics. Progress on these experiments and prospects for building a quantum computer are presented in Chapter 3. Next, by operating the SET as a thermometer, we monitor heat flow along the compressible edge and through the bulk of IQH and FQH states. As an edge is heated and charge on that edge is swept downstream by the external magnetic field, we expect that charge to carry the injected energy in the same downstream direction. However, for certain FQH states, this is not the case. By heating an edge with a quantum point contact (QPC) and monitoring the heat transported upstream and downstream, we find that heat can be transported upstream when the edge contains structure related to nu = 2/3 FQH physics. Surprisingly, this can be present even when the bulk is in a conventional insulating (IQH) state. Additionally, we unexpectedly find that the nu = 1 bulk is capable of transporting heat, while the nu = 2 and nu = 3 bulk are not. These experiments are presented in Chapter 4. Finally, in Chapter 5, we describe preliminary work on a very different type of topological material, the quantum spin Hall (QSH) insulator. Here, the spin of electrons takes the place of the external magnetic field, creating edge states that propagate in both directions. Each of these edges behaves as an ideal one-dimensional mode, with predicted resistance h/ e2. By creating well-defined regions where these modes can exist, we identify and characterize the conductance associated with topological edges.

Embracing the quantum limit in silicon computing.

PubMed

Morton, John J L; McCamey, Dane R; Eriksson, Mark A; Lyon, Stephen A

2011-11-16

Quantum computers hold the promise of massive performance enhancements across a range of applications, from cryptography and databases to revolutionary scientific simulation tools. Such computers would make use of the same quantum mechanical phenomena that pose limitations on the continued shrinking of conventional information processing devices. Many of the key requirements for quantum computing differ markedly from those of conventional computers. However, silicon, which plays a central part in conventional information processing, has many properties that make it a superb platform around which to build a quantum computer. © 2011 Macmillan Publishers Limited. All rights reserved

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

Solvation effects on chemical shifts by embedded cluster integral equation theory.

PubMed

Frach, Roland; Kast, Stefan M

2014-12-11

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions.

PubMed

Vilseck, Jonah Z; Kostal, Jakub; Tirado-Rives, Julian; Jorgensen, William L

2015-10-15

Hybrid quantum mechanics and molecular mechanics (QM/MM) computer simulations have become an indispensable tool for studying chemical and biological phenomena for systems too large to treat with QM alone. For several decades, semiempirical QM methods have been used in QM/MM simulations. However, with increased computational resources, the introduction of ab initio and density function methods into on-the-fly QM/MM simulations is being increasingly preferred. This adaptation can be accomplished with a program interface that tethers independent QM and MM software packages. This report introduces such an interface for the BOSS and Gaussian programs, featuring modification of BOSS to request QM energies and partial atomic charges from Gaussian. A customizable C-shell linker script facilitates the interprogram communication. The BOSS-Gaussian interface also provides convenient access to Charge Model 5 (CM5) partial atomic charges for multiple purposes including QM/MM studies of reactions. In this report, the BOSS-Gaussian interface is applied to a nitroaldol (Henry) reaction and two methyl transfer reactions in aqueous solution. Improved agreement with experiment is found by determining free-energy surfaces with MP2/CM5 QM/MM simulations than previously reported investigations using semiempirical methods. © 2015 Wiley Periodicals, Inc.

Quantum Computer Science

NASA Astrophysics Data System (ADS)

Mermin, N. David

2007-08-01

Preface; 1. Cbits and Qbits; 2. General features and some simple examples; 3. Breaking RSA encryption with a quantum computer; 4. Searching with a quantum computer; 5. Quantum error correction; 6. Protocols that use just a few Qbits; Appendices; Index.

Visualizing a silicon quantum computer

NASA Astrophysics Data System (ADS)

Sanders, Barry C.; Hollenberg, Lloyd C. L.; Edmundson, Darran; Edmundson, Andrew

2008-12-01

Quantum computation is a fast-growing, multi-disciplinary research field. The purpose of a quantum computer is to execute quantum algorithms that efficiently solve computational problems intractable within the existing paradigm of 'classical' computing built on bits and Boolean gates. While collaboration between computer scientists, physicists, chemists, engineers, mathematicians and others is essential to the project's success, traditional disciplinary boundaries can hinder progress and make communicating the aims of quantum computing and future technologies difficult. We have developed a four minute animation as a tool for representing, understanding and communicating a silicon-based solid-state quantum computer to a variety of audiences, either as a stand-alone animation to be used by expert presenters or embedded into a longer movie as short animated sequences. The paper includes a generally applicable recipe for successful scientific animation production.

Quantum Statistical Mechanics on a Quantum Computer

NASA Astrophysics Data System (ADS)

Raedt, H. D.; Hams, A. H.; Michielsen, K.; Miyashita, S.; Saito, K.

We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum computer for the case of an antiferromagnetic Heisenberg model on triangular lattices of different size.

Spectroscopic and theoretical investigations on intramolecular charge transfer phenomenon in 1-3-dioxolane derivative

NASA Astrophysics Data System (ADS)

Zhang, Zhiyong; Zhang, Zhongzhi; Luo, Yijing; Sun, Shanshan; Zhang, Guangqing

2018-02-01

High fluorescence quantum yield (FQY) and large Stokes shift (SS) cannot be easily achieved simultaneously by traditional PICT or TICT fluorescent probe. However, an 1-3-dioxolane derivative named 5-methyl-8,9-dihydro-5H-[1,3]dioxolo[4,5-b]carbazol-6(7H)-one (MDDCO) features both high FQY and large SS. The purpose of this study is to search the mechanism behind this phenomenon by theoretical method. Simulated structure changes and charge transfer suggest ICT process in MDDCO is similar to PLICT (Planarized Intramolecular Charge Transfer) process. Calculated UV-Vis spectra and fluorescence spectra show that PLICT-like state (S1 state) of MDDCO leads to large SS. Computed transient-absorption spectra and radiative decay rates indicate that PLICT-like state is key factor for high FQY of MDDCO. These findings suggest that PLICT-like state in 1,3-dioxolane derivatives can achieve both large SS and high FQY, which presents a new method for high-performance fluorescent probe design.

On the Charge transport regime of crystalline organic semiconductors: diffusion limited by thermal off-diagonal electronic disorder

NASA Astrophysics Data System (ADS)

Troisi, Alessandro

2006-03-01

In organic crystalline semiconductor molecular components are held together by very weak interactions and the transfer integrals between neighboring molecular orbitals are extremely sensitive to small nuclear displacements. We used a mixed quantum chemical and molecular dynamic methodology to assess the effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules. We have found that the fluctuations of the transfer integrals are of the same order of magnitude of their average value for pentacene and anthracene. This condition makes the band description inadequate because a dynamic localization takes place and the translational symmetry is completely broken for the electronic states. We also present a simple one-dimensional semiclassical model that incorporates the effects of dynamical localization and allows the numerical computation of the charge mobility for ordered organic semiconductors. These results explain several contrasting experimental observations pointing sometimes to a delocalized ``band-like'' transport and sometimes to the existence of strongly localized charge carriers.

Polarized fine structure in the photoluminescence excitation spectrum of a negatively charged quantum dot.

PubMed

Ware, M E; Stinaff, E A; Gammon, D; Doty, M F; Bracker, A S; Gershoni, D; Korenev, V L; Bădescu, S C; Lyanda-Geller, Y; Reinecke, T L

2005-10-21

We report polarized photoluminescence excitation spectroscopy of the negative trion in single charge-tunable quantum dots. The spectrum exhibits a p-shell resonance with polarized fine structure arising from the direct excitation of the electron spin triplet states. The energy splitting arises from the axially symmetric electron-hole exchange interaction. The magnitude and sign of the polarization are understood from the spin character of the triplet states and a small amount of quantum dot asymmetry, which mixes the wave functions through asymmetric e-e and e-h exchange interactions.

Cosmological constant and quantum gravitational corrections to the running fine structure constant.

PubMed

Toms, David J

2008-09-26

The quantum gravitational contribution to the renormalization group behavior of the electric charge in Einstein-Maxwell theory with a cosmological constant is considered. Quantum gravity is shown to lead to a contribution to the running charge not present when the cosmological constant vanishes. This reopens the possibility, suggested by Robinson and Wilczek, of altering the scaling behavior of gauge theories at high energies although our result differs. We show the possibility of an ultraviolet fixed point that is linked directly to the cosmological constant.

An approach to quantum-computational hydrologic inverse analysis

DOE PAGES

O'Malley, Daniel

2018-05-02

Making predictions about flow and transport in an aquifer requires knowledge of the heterogeneous properties of the aquifer such as permeability. Computational methods for inverse analysis are commonly used to infer these properties from quantities that are more readily observable such as hydraulic head. We present a method for computational inverse analysis that utilizes a type of quantum computer called a quantum annealer. While quantum computing is in an early stage compared to classical computing, we demonstrate that it is sufficiently developed that it can be used to solve certain subsurface flow problems. We utilize a D-Wave 2X quantum annealermore » to solve 1D and 2D hydrologic inverse problems that, while small by modern standards, are similar in size and sometimes larger than hydrologic inverse problems that were solved with early classical computers. Our results and the rapid progress being made with quantum computing hardware indicate that the era of quantum-computational hydrology may not be too far in the future.« less

An approach to quantum-computational hydrologic inverse analysis.

PubMed

O'Malley, Daniel

2018-05-02

Making predictions about flow and transport in an aquifer requires knowledge of the heterogeneous properties of the aquifer such as permeability. Computational methods for inverse analysis are commonly used to infer these properties from quantities that are more readily observable such as hydraulic head. We present a method for computational inverse analysis that utilizes a type of quantum computer called a quantum annealer. While quantum computing is in an early stage compared to classical computing, we demonstrate that it is sufficiently developed that it can be used to solve certain subsurface flow problems. We utilize a D-Wave 2X quantum annealer to solve 1D and 2D hydrologic inverse problems that, while small by modern standards, are similar in size and sometimes larger than hydrologic inverse problems that were solved with early classical computers. Our results and the rapid progress being made with quantum computing hardware indicate that the era of quantum-computational hydrology may not be too far in the future.

An approach to quantum-computational hydrologic inverse analysis

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

O'Malley, Daniel

Making predictions about flow and transport in an aquifer requires knowledge of the heterogeneous properties of the aquifer such as permeability. Computational methods for inverse analysis are commonly used to infer these properties from quantities that are more readily observable such as hydraulic head. We present a method for computational inverse analysis that utilizes a type of quantum computer called a quantum annealer. While quantum computing is in an early stage compared to classical computing, we demonstrate that it is sufficiently developed that it can be used to solve certain subsurface flow problems. We utilize a D-Wave 2X quantum annealermore » to solve 1D and 2D hydrologic inverse problems that, while small by modern standards, are similar in size and sometimes larger than hydrologic inverse problems that were solved with early classical computers. Our results and the rapid progress being made with quantum computing hardware indicate that the era of quantum-computational hydrology may not be too far in the future.« less

The binding domain of the HMGB1 inhibitor carbenoxolone: Theory and experiment

NASA Astrophysics Data System (ADS)

Mollica, Luca; Curioni, Alessandro; Andreoni, Wanda; Bianchi, Marco E.; Musco, Giovanna

2008-05-01

We present a combined computational and experimental study of the interaction of the Box A of the HMGB1 protein and carbenoxolone, an inhibitor of its pro-inflammatory activity. The computational approach consists of classical molecular dynamics (MD) simulations based on the GROMOS force field with quantum-refined (QRFF) atomic charges for the ligand. Experimental data consist of fluorescence intensities, chemical shift displacements, saturation transfer differences and intermolecular Nuclear Overhauser Enhancement signals. Good agreement is found between observations and the conformation of the ligand-protein complex resulting from QRFF-MD. In contrast, simple docking procedures and MD based on the unrefined force field provide models inconsistent with experiment. The ligand-protein binding is dominated by non-directional interactions.

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

Esterlis, I.; Nosarzewski, B.; Huang, E. W.

The superconducting (SC) and charge-density-wave (CDW) susceptibilities of the two-dimensional Holstein model are computed using determinant quantum Monte Carlo, and compared with results computed using the Migdal-Eliashberg (ME) approach. We access temperatures as low as 25 times less than the Fermi energy, E F, which are still above the SC transition. We find that the SC susceptibility at low T agrees quantitatively with the ME theory up to a dimensionless electron-phonon coupling λ 0 ≈ 0.4 but deviates dramatically for larger λ 0. We find that for large λ 0 and small phonon frequency ω 0 << E F CDWmore » ordering is favored and the preferred CDW ordering vector is uncorrelated with any obvious feature of the Fermi surface.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

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

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids

DOE PAGES

Aradi, Bálint; Niklasson, Anders M. N.; Frauenheim, Thomas

2015-06-26

A computationally fast quantum mechanical molecular dynamics scheme using an extended Lagrangian density functional tight-binding formulation has been developed and implemented in the DFTB+ electronic structure program package for simulations of solids and molecular systems. The scheme combines the computational speed of self-consistent density functional tight-binding theory with the efficiency and long-term accuracy of extended Lagrangian Born–Oppenheimer molecular dynamics. Furthermore, for systems without self-consistent charge instabilities, only a single diagonalization or construction of the single-particle density matrix is required in each time step. The molecular dynamics simulation scheme can also be applied to a broad range of problems in materialsmore » science, chemistry, and biology.« less

Towards an ab initio theory for metal L-edge soft X-ray spectroscopy of molecular aggregates.

PubMed

Preuße, Marie; Bokarev, Sergey I; Aziz, Saadullah G; Kühn, Oliver

2016-11-01

The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of the restricted active space self-consistent field method. The proposed approach allows to substantially decrease the requirements on computational resources if compared to a full supermolecular quantum chemical treatment. This holds true, in particular, in cases where the dipole approximation to the electronic transition charge density can be applied. The computational protocol was applied to the calculation of X-ray spectra of the hemin complex, which forms dimers in aqueous solution. The aggregation effects were found to be comparable to the spectral alterations due to the replacement of the axial ligand by solvent molecules.

All-spin logic operations: Memory device and reconfigurable computing

NASA Astrophysics Data System (ADS)

Patra, Moumita; Maiti, Santanu K.

2018-02-01

Exploiting spin degree of freedom of electron a new proposal is given to characterize spin-based logical operations using a quantum interferometer that can be utilized as a programmable spin logic device (PSLD). The ON and OFF states of both inputs and outputs are described by spin state only, circumventing spin-to-charge conversion at every stage as often used in conventional devices with the inclusion of extra hardware that can eventually diminish the efficiency. All possible logic functions can be engineered from a single device without redesigning the circuit which certainly offers the opportunities of designing new generation spintronic devices. Moreover, we also discuss the utilization of the present model as a memory device and suitable computing operations with proposed experimental setups.

A novel quantum scheme for secure two-party distance computation

NASA Astrophysics Data System (ADS)

Peng, Zhen-wan; Shi, Run-hua; Zhong, Hong; Cui, Jie; Zhang, Shun

2017-12-01

Secure multiparty computational geometry is an essential field of secure multiparty computation, which computes a computation geometric problem without revealing any private information of each party. Secure two-party distance computation is a primitive of secure multiparty computational geometry, which computes the distance between two points without revealing each point's location information (i.e., coordinate). Secure two-party distance computation has potential applications with high secure requirements in military, business, engineering and so on. In this paper, we present a quantum solution to secure two-party distance computation by subtly using quantum private query. Compared to the classical related protocols, our quantum protocol can ensure higher security and better privacy protection because of the physical principle of quantum mechanics.

Emergence of Landauer transport from quantum dynamics: A model Hamiltonian approach

NASA Astrophysics Data System (ADS)

Pal, Partha Pratim; Ramakrishna, S.; Seideman, Tamar

2018-04-01

The Landauer expression for computing current-voltage characteristics in nanoscale devices is efficient but not suited to transient phenomena and a time-dependent current because it is applicable only when the charge carriers transition into a steady flux after an external perturbation. In this article, we construct a very general expression for time-dependent current in an electrode-molecule-electrode arrangement. Utilizing a model Hamiltonian (consisting of the subsystem energy levels and their electronic coupling terms), we propagate the Schrödinger wave function equation to numerically compute the time-dependent population in the individual subsystems. The current in each electrode (defined in terms of the rate of change of the corresponding population) has two components, one due to the charges originating from the same electrode and the other due to the charges initially residing at the other electrode. We derive an analytical expression for the first component and illustrate that it agrees reasonably with its numerical counterpart at early times. Exploiting the unitary evolution of a wavefunction, we construct a more general Landauer style formula and illustrate the emergence of Landauer transport from our simulations without the assumption of time-independent charge flow. Our generalized Landauer formula is valid at all times for models beyond the wide-band limit, non-uniform electrode density of states and for time and energy-dependent electronic coupling between the subsystems. Subsequently, we investigate the ingredients in our model that regulate the onset time scale of this steady state. We compare the performance of our general current expression with the Landauer current for time-dependent electronic coupling. Finally, we comment on the applicability of the Landauer formula to compute hot-electron current arising upon plasmon decoherence.

Emergence of Landauer transport from quantum dynamics: A model Hamiltonian approach.

PubMed

Pal, Partha Pratim; Ramakrishna, S; Seideman, Tamar

2018-04-14

The Landauer expression for computing current-voltage characteristics in nanoscale devices is efficient but not suited to transient phenomena and a time-dependent current because it is applicable only when the charge carriers transition into a steady flux after an external perturbation. In this article, we construct a very general expression for time-dependent current in an electrode-molecule-electrode arrangement. Utilizing a model Hamiltonian (consisting of the subsystem energy levels and their electronic coupling terms), we propagate the Schrödinger wave function equation to numerically compute the time-dependent population in the individual subsystems. The current in each electrode (defined in terms of the rate of change of the corresponding population) has two components, one due to the charges originating from the same electrode and the other due to the charges initially residing at the other electrode. We derive an analytical expression for the first component and illustrate that it agrees reasonably with its numerical counterpart at early times. Exploiting the unitary evolution of a wavefunction, we construct a more general Landauer style formula and illustrate the emergence of Landauer transport from our simulations without the assumption of time-independent charge flow. Our generalized Landauer formula is valid at all times for models beyond the wide-band limit, non-uniform electrode density of states and for time and energy-dependent electronic coupling between the subsystems. Subsequently, we investigate the ingredients in our model that regulate the onset time scale of this steady state. We compare the performance of our general current expression with the Landauer current for time-dependent electronic coupling. Finally, we comment on the applicability of the Landauer formula to compute hot-electron current arising upon plasmon decoherence.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

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

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for coarse grained models of electrolyte solution. Here, we provide rigorous definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation (DFT-MD) and isolate the effects of charge and cavitation,more » comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to highly unphysical values for the solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry (CHA) for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation. We would like to thank Thomas Beck, Shawn Kathmann, Richard Remsing and John Weeks for helpful discussions. Computing resources were generously allocated by PNNL's Institutional Computing program. This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. TTD, GKS, and CJM were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MS3 (Materials Synthesis and Simulation Across Scales) Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the U.S. Department of Energy.« less

High-Threshold Fault-Tolerant Quantum Computation with Analog Quantum Error Correction

NASA Astrophysics Data System (ADS)

Fukui, Kosuke; Tomita, Akihisa; Okamoto, Atsushi; Fujii, Keisuke

2018-04-01

To implement fault-tolerant quantum computation with continuous variables, the Gottesman-Kitaev-Preskill (GKP) qubit has been recognized as an important technological element. However, it is still challenging to experimentally generate the GKP qubit with the required squeezing level, 14.8 dB, of the existing fault-tolerant quantum computation. To reduce this requirement, we propose a high-threshold fault-tolerant quantum computation with GKP qubits using topologically protected measurement-based quantum computation with the surface code. By harnessing analog information contained in the GKP qubits, we apply analog quantum error correction to the surface code. Furthermore, we develop a method to prevent the squeezing level from decreasing during the construction of the large-scale cluster states for the topologically protected, measurement-based, quantum computation. We numerically show that the required squeezing level can be relaxed to less than 10 dB, which is within the reach of the current experimental technology. Hence, this work can considerably alleviate this experimental requirement and take a step closer to the realization of large-scale quantum computation.

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.

Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

PubMed Central

KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

2014-01-01

We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

Blueprint for a microwave trapped ion quantum computer

PubMed Central

Lekitsch, Bjoern; Weidt, Sebastian; Fowler, Austin G.; Mølmer, Klaus; Devitt, Simon J.; Wunderlich, Christof; Hensinger, Winfried K.

2017-01-01

The availability of a universal quantum computer may have a fundamental impact on a vast number of research fields and on society as a whole. An increasingly large scientific and industrial community is working toward the realization of such a device. An arbitrarily large quantum computer may best be constructed using a modular approach. We present a blueprint for a trapped ion–based scalable quantum computer module, making it possible to create a scalable quantum computer architecture based on long-wavelength radiation quantum gates. The modules control all operations as stand-alone units, are constructed using silicon microfabrication techniques, and are within reach of current technology. To perform the required quantum computations, the modules make use of long-wavelength radiation–based quantum gate technology. To scale this microwave quantum computer architecture to a large size, we present a fully scalable design that makes use of ion transport between different modules, thereby allowing arbitrarily many modules to be connected to construct a large-scale device. A high error–threshold surface error correction code can be implemented in the proposed architecture to execute fault-tolerant operations. With appropriate adjustments, the proposed modules are also suitable for alternative trapped ion quantum computer architectures, such as schemes using photonic interconnects. PMID:28164154

Experimental Identification of Non-Abelian Topological Orders on a Quantum Simulator.

PubMed

Li, Keren; Wan, Yidun; Hung, Ling-Yan; Lan, Tian; Long, Guilu; Lu, Dawei; Zeng, Bei; Laflamme, Raymond

2017-02-24

Topological orders can be used as media for topological quantum computing-a promising quantum computation model due to its invulnerability against local errors. Conversely, a quantum simulator, often regarded as a quantum computing device for special purposes, also offers a way of characterizing topological orders. Here, we show how to identify distinct topological orders via measuring their modular S and T matrices. In particular, we employ a nuclear magnetic resonance quantum simulator to study the properties of three topologically ordered matter phases described by the string-net model with two string types, including the Z_{2} toric code, doubled semion, and doubled Fibonacci. The third one, non-Abelian Fibonacci order is notably expected to be the simplest candidate for universal topological quantum computing. Our experiment serves as the basic module, built on which one can simulate braiding of non-Abelian anyons and ultimately, topological quantum computation via the braiding, and thus provides a new approach of investigating topological orders using quantum computers.

Demonstration of a small programmable quantum computer with atomic qubits.

PubMed

Debnath, S; Linke, N M; Figgatt, C; Landsman, K A; Wright, K; Monroe, C

2016-08-04

Quantum computers can solve certain problems more efficiently than any possible conventional computer. Small quantum algorithms have been demonstrated on multiple quantum computing platforms, many specifically tailored in hardware to implement a particular algorithm or execute a limited number of computational paths. Here we demonstrate a five-qubit trapped-ion quantum computer that can be programmed in software to implement arbitrary quantum algorithms by executing any sequence of universal quantum logic gates. We compile algorithms into a fully connected set of gate operations that are native to the hardware and have a mean fidelity of 98 per cent. Reconfiguring these gate sequences provides the flexibility to implement a variety of algorithms without altering the hardware. As examples, we implement the Deutsch-Jozsa and Bernstein-Vazirani algorithms with average success rates of 95 and 90 per cent, respectively. We also perform a coherent quantum Fourier transform on five trapped-ion qubits for phase estimation and period finding with average fidelities of 62 and 84 per cent, respectively. This small quantum computer can be scaled to larger numbers of qubits within a single register, and can be further expanded by connecting several such modules through ion shuttling or photonic quantum channels.

Demonstration of a small programmable quantum computer with atomic qubits

NASA Astrophysics Data System (ADS)

Debnath, S.; Linke, N. M.; Figgatt, C.; Landsman, K. A.; Wright, K.; Monroe, C.

2016-08-01

Quantum computers can solve certain problems more efficiently than any possible conventional computer. Small quantum algorithms have been demonstrated on multiple quantum computing platforms, many specifically tailored in hardware to implement a particular algorithm or execute a limited number of computational paths. Here we demonstrate a five-qubit trapped-ion quantum computer that can be programmed in software to implement arbitrary quantum algorithms by executing any sequence of universal quantum logic gates. We compile algorithms into a fully connected set of gate operations that are native to the hardware and have a mean fidelity of 98 per cent. Reconfiguring these gate sequences provides the flexibility to implement a variety of algorithms without altering the hardware. As examples, we implement the Deutsch-Jozsa and Bernstein-Vazirani algorithms with average success rates of 95 and 90 per cent, respectively. We also perform a coherent quantum Fourier transform on five trapped-ion qubits for phase estimation and period finding with average fidelities of 62 and 84 per cent, respectively. This small quantum computer can be scaled to larger numbers of qubits within a single register, and can be further expanded by connecting several such modules through ion shuttling or photonic quantum channels.

Two-spectral Yang-Baxter operators in topological quantum computation

NASA Astrophysics Data System (ADS)

Sanchez, William F.

2011-05-01

One of the current trends in quantum computing is the application of algebraic topological methods in the design of new algorithms and quantum computers, giving rise to topological quantum computing. One of the tools used in it is the Yang-Baxter equation whose solutions are interpreted as universal quantum gates. Lately, more general Yang-Baxter equations have been investigated, making progress as two-spectral equations and Yang-Baxter systems. This paper intends to apply these new findings to the field of topological quantum computation, more specifically, the proposition of the two-spectral Yang-Baxter operators as universal quantum gates for 2 qubits and 2 qutrits systems, obtaining 4x4 and 9x9 matrices respectively, and further elaboration of the corresponding Hamiltonian by the use of computer algebra software Mathematica® and its Qucalc package. In addition, possible physical systems to which the Yang-Baxter operators obtained can be applied are considered. In the present work it is demonstrated the utility of the Yang-Baxter equation to generate universal quantum gates and the power of computer algebra to design them; it is expected that these mathematical studies contribute to the further development of quantum computers

Universal non-adiabatic holonomic quantum computation in decoherence-free subspaces with quantum dots inside a cavity

NASA Astrophysics Data System (ADS)

Liu, Jun; Dong, Ping; Zhou, Jian; Cao, Zhuo-Liang

2017-05-01

A scheme for implementing the non-adiabatic holonomic quantum computation in decoherence-free subspaces is proposed with the interactions between a microcavity and quantum dots. A universal set of quantum gates can be constructed on the encoded logical qubits with high fidelities. The current scheme can suppress both local and collective noises, which is very important for achieving universal quantum computation. Discussions about the gate fidelities with the experimental parameters show that our schemes can be implemented in current experimental technology. Therefore, our scenario offers a method for universal and robust solid-state quantum computation.

Quantitative correlations between collision induced dissociation mass spectrometry coupled with electrospray ionization or atmospheric pressure chemical ionization mass spectrometry - Experiment and theory

NASA Astrophysics Data System (ADS)

Ivanova, Bojidarka; Spiteller, Michael

2018-04-01

The problematic that we consider in this paper treats the quantitative correlation model equations between experimental kinetic and thermodynamic parameters of coupled electrospray ionization (ESI) mass spectrometry (MS) or atmospheric pressure chemical ionization (APCI) mass spectrometry with collision induced dissociation mass spectrometry, accounting for the fact that the physical phenomena and mechanisms of ESI- and APCI-ion formation are completely different. There are described forty two fragment reactions of three analytes under independent ESI- and APCI-measurements. The developed new quantitative models allow us to study correlatively the reaction kinetics and thermodynamics using the methods of mass spectrometry, which complementary application with the methods of the quantum chemistry provide 3D structural information of the analytes. Both static and dynamic quantum chemical computations are carried out. The object of analyses are [2,3-dimethyl-4-(4-methyl-benzoyl)-2,3-di-p-tolyl-cyclobutyl]-p-tolyl-methanone (1) and the polycyclic aromatic hydrocarbons derivatives of dibenzoperylen (2) and tetrabenzo [a,c,fg,op]naphthacene (3), respectively. As far as (1) is known to be a product of [2π+2π] cycloaddition reactions of chalcone (1,3-di-p-tolyl-propenone), however producing cyclic derivatives with different stereo selectivity, so that the study provide crucial data about the capability of mass spectrometry to provide determine the stereo selectivity of the analytes. This work also first provides quantitative treatment of the relations '3D molecular/electronic structures'-'quantum chemical diffusion coefficient'-'mass spectrometric diffusion coefficient', thus extending the capability of the mass spectrometry for determination of the exact 3D structure of the analytes using independent measurements and computations of the diffusion coefficients. The determination of the experimental diffusion parameters is carried out within the 'current monitoring method' evaluating the translation diffusion of charged analytes, while the theoretical modelling of MS ions and computations of theoretical diffusion coefficients are based on the Arrhenius type behavior of the charged species under ESI- and APCI-conditions. Although the study provide certain sound considerations for the quantitative relations between the reaction kinetic-thermodynamics and 3D structure of the analytes together with correlations between 3D molecular/electronic structures-quantum chemical diffusion coefficient-mass spectrometric diffusion coefficient, which contribute significantly to the structural analytical chemistry, the results have importance to other areas such as organic synthesis and catalysis as well.

Atomic layer deposition in nanostructured photovoltaics: tuning optical, electronic and surface properties

NASA Astrophysics Data System (ADS)

Palmstrom, Axel F.; Santra, Pralay K.; Bent, Stacey F.

2015-07-01

Nanostructured materials offer key advantages for third-generation photovoltaics, such as the ability to achieve high optical absorption together with enhanced charge carrier collection using low cost components. However, the extensive interfacial areas in nanostructured photovoltaic devices can cause high recombination rates and a high density of surface electronic states. In this feature article, we provide a brief review of some nanostructured photovoltaic technologies including dye-sensitized, quantum dot sensitized and colloidal quantum dot solar cells. We then introduce the technique of atomic layer deposition (ALD), which is a vapor phase deposition method using a sequence of self-limiting surface reaction steps to grow thin, uniform and conformal films. We discuss how ALD has established itself as a promising tool for addressing different aspects of nanostructured photovoltaics. Examples include the use of ALD to synthesize absorber materials for both quantum dot and plasmonic solar cells, to grow barrier layers for dye and quantum dot sensitized solar cells, and to infiltrate coatings into colloidal quantum dot solar cell to improve charge carrier mobilities as well as stability. We also provide an example of monolayer surface modification in which adsorbed ligand molecules on quantum dots are used to tune the band structure of colloidal quantum dot solar cells for improved charge collection. Finally, we comment on the present challenges and future outlook of the use of ALD for nanostructured photovoltaics.

A new software-based architecture for quantum computer

NASA Astrophysics Data System (ADS)

Wu, Nan; Song, FangMin; Li, Xiangdong

2010-04-01

In this paper, we study a reliable architecture of a quantum computer and a new instruction set and machine language for the architecture, which can improve the performance and reduce the cost of the quantum computing. We also try to address some key issues in detail in the software-driven universal quantum computers.

Efficient quantum walk on a quantum processor

PubMed Central

Qiang, Xiaogang; Loke, Thomas; Montanaro, Ashley; Aungskunsiri, Kanin; Zhou, Xiaoqi; O'Brien, Jeremy L.; Wang, Jingbo B.; Matthews, Jonathan C. F.

2016-01-01

The random walk formalism is used across a wide range of applications, from modelling share prices to predicting population genetics. Likewise, quantum walks have shown much potential as a framework for developing new quantum algorithms. Here we present explicit efficient quantum circuits for implementing continuous-time quantum walks on the circulant class of graphs. These circuits allow us to sample from the output probability distributions of quantum walks on circulant graphs efficiently. We also show that solving the same sampling problem for arbitrary circulant quantum circuits is intractable for a classical computer, assuming conjectures from computational complexity theory. This is a new link between continuous-time quantum walks and computational complexity theory and it indicates a family of tasks that could ultimately demonstrate quantum supremacy over classical computers. As a proof of principle, we experimentally implement the proposed quantum circuit on an example circulant graph using a two-qubit photonics quantum processor. PMID:27146471

Estimating the Resources for Quantum Computation with the QuRE Toolbox

DTIC Science & Technology

2013-05-31

quantum computing. Quantum Info. Comput., 9(7):666–682, July 2009. [13] M. Saffman, T. G. Walker, and K. Mølmer. Quantum information with rydberg atoms...109(5):735–750, 2011. [24] Aram Harrow , Avinatan Hassidim, and Seth Lloyd. Quantum algorithm for solving linear systems of equations. Phys. Rev

Entanglement in a Quantum Annealing Processor

DTIC Science & Technology

2016-09-07

that QA is a viable technology for large- scale quantum computing . DOI: 10.1103/PhysRevX.4.021041 Subject Areas: Quantum Physics, Quantum Information...Superconductivity I. INTRODUCTION The past decade has been exciting for the field of quantum computation . A wide range of physical imple- mentations...measurements used in studying prototype universal quantum computers [9–14]. These constraints make it challenging to experimentally determine whether a scalable

Quantum Optical Implementations of Current Quantum Computing Paradigms

DTIC Science & Technology

2005-05-01

Conferences and Proceedings: The results were presented at several conferences. These include: 1. M. O. Scully, " Foundations of Quantum Mechanics ", in...applications have revealed a strong connection between the fundamental aspects of quantum mechanics that governs physical systems and the informational...could be solved in polynomial time using quantum computers. Another set of problems where quantum mechanics can carry out computations substantially

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System.

PubMed

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-31

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian S_{z}I_{z} on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Experimental Adiabatic Quantum Factorization under Ambient Conditions Based on a Solid-State Single Spin System

NASA Astrophysics Data System (ADS)

Xu, Kebiao; Xie, Tianyu; Li, Zhaokai; Xu, Xiangkun; Wang, Mengqi; Ye, Xiangyu; Kong, Fei; Geng, Jianpei; Duan, Changkui; Shi, Fazhan; Du, Jiangfeng

2017-03-01

The adiabatic quantum computation is a universal and robust method of quantum computing. In this architecture, the problem can be solved by adiabatically evolving the quantum processor from the ground state of a simple initial Hamiltonian to that of a final one, which encodes the solution of the problem. Adiabatic quantum computation has been proved to be a compatible candidate for scalable quantum computation. In this Letter, we report on the experimental realization of an adiabatic quantum algorithm on a single solid spin system under ambient conditions. All elements of adiabatic quantum computation, including initial state preparation, adiabatic evolution (simulated by optimal control), and final state read-out, are realized experimentally. As an example, we found the ground state of the problem Hamiltonian SzIz on our adiabatic quantum processor, which can be mapped to the factorization of 35 into its prime factors 5 and 7.

Compressed quantum computation using a remote five-qubit quantum computer

NASA Astrophysics Data System (ADS)

Hebenstreit, M.; Alsina, D.; Latorre, J. I.; Kraus, B.

2017-05-01

The notion of compressed quantum computation is employed to simulate the Ising interaction of a one-dimensional chain consisting of n qubits using the universal IBM cloud quantum computer running on log2(n ) qubits. The external field parameter that controls the quantum phase transition of this model translates into particular settings of the quantum gates that generate the circuit. We measure the magnetization, which displays the quantum phase transition, on a two-qubit system, which simulates a four-qubit Ising chain, and show its agreement with the theoretical prediction within a certain error. We also discuss the relevant point of how to assess errors when using a cloud quantum computer with a limited amount of runs. As a solution, we propose to use validating circuits, that is, to run independent controlled quantum circuits of similar complexity to the circuit of interest.

Experimental comparison of two quantum computing architectures.

PubMed

Linke, Norbert M; Maslov, Dmitri; Roetteler, Martin; Debnath, Shantanu; Figgatt, Caroline; Landsman, Kevin A; Wright, Kenneth; Monroe, Christopher

2017-03-28

We run a selection of algorithms on two state-of-the-art 5-qubit quantum computers that are based on different technology platforms. One is a publicly accessible superconducting transmon device (www. ibm.com/ibm-q) with limited connectivity, and the other is a fully connected trapped-ion system. Even though the two systems have different native quantum interactions, both can be programed in a way that is blind to the underlying hardware, thus allowing a comparison of identical quantum algorithms between different physical systems. We show that quantum algorithms and circuits that use more connectivity clearly benefit from a better-connected system of qubits. Although the quantum systems here are not yet large enough to eclipse classical computers, this experiment exposes critical factors of scaling quantum computers, such as qubit connectivity and gate expressivity. In addition, the results suggest that codesigning particular quantum applications with the hardware itself will be paramount in successfully using quantum computers in the future.

Continuous-variable quantum Gaussian process regression and quantum singular value decomposition of nonsparse low-rank matrices

NASA Astrophysics Data System (ADS)

Das, Siddhartha; Siopsis, George; Weedbrook, Christian

2018-02-01

With the significant advancement in quantum computation during the past couple of decades, the exploration of machine-learning subroutines using quantum strategies has become increasingly popular. Gaussian process regression is a widely used technique in supervised classical machine learning. Here we introduce an algorithm for Gaussian process regression using continuous-variable quantum systems that can be realized with technology based on photonic quantum computers under certain assumptions regarding distribution of data and availability of efficient quantum access. Our algorithm shows that by using a continuous-variable quantum computer a dramatic speedup in computing Gaussian process regression can be achieved, i.e., the possibility of exponentially reducing the time to compute. Furthermore, our results also include a continuous-variable quantum-assisted singular value decomposition method of nonsparse low rank matrices and forms an important subroutine in our Gaussian process regression algorithm.

Charge-induced fluctuation forces in graphitic nanostructures

DOE PAGES

Drosdoff, D.; Bondarev, Igor V.; Widom, Allan; ...

2016-01-21

Charge fluctuations in nanocircuits with capacitor components are shown to give rise to a novel type of long-ranged interaction, which coexist with the regular Casimir–van derWaals force. The developed theory distinguishes between thermal and quantum mechanical effects, and it is applied to capacitors involving graphene nanostructures. The charge fluctuations mechanism is captured via the capacitance of the system with geometrical and quantum mechanical components. The dependence on the distance separation, temperature, size, and response properties of the system shows that this type of force can have a comparable and even dominant effect to the Casimir interaction. Lastly, our results stronglymore » indicate that fluctuation-induced interactions due to various thermodynamic quantities can have important thermal and quantum mechanical contributions at the microscale and the nanoscale.« less

Surface treatment of nanocrystal quantum dots after film deposition

DOEpatents

Sykora, Milan; Koposov, Alexey; Fuke, Nobuhiro

2015-02-03

Provided are methods of surface treatment of nanocrystal quantum dots after film deposition so as to exchange the native ligands of the quantum dots for exchange ligands that result in improvement in charge extraction from the nanocrystals.

Scalable quantum computer architecture with coupled donor-quantum dot qubits

DOEpatents

Schenkel, Thomas; Lo, Cheuk Chi; Weis, Christoph; Lyon, Stephen; Tyryshkin, Alexei; Bokor, Jeffrey

2014-08-26

A quantum bit computing architecture includes a plurality of single spin memory donor atoms embedded in a semiconductor layer, a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, wherein a first voltage applied across at least one pair of the aligned quantum dot and donor atom controls a donor-quantum dot coupling. A method of performing quantum computing in a scalable architecture quantum computing apparatus includes arranging a pattern of single spin memory donor atoms in a semiconductor layer, forming a plurality of quantum dots arranged with the semiconductor layer and aligned with the donor atoms, applying a first voltage across at least one aligned pair of a quantum dot and donor atom to control a donor-quantum dot coupling, and applying a second voltage between one or more quantum dots to control a Heisenberg exchange J coupling between quantum dots and to cause transport of a single spin polarized electron between quantum dots.

1/f Noise Inside a Faraday Cage

NASA Astrophysics Data System (ADS)

Handel, Peter H.; George, Thomas F.

2009-04-01

We show that quantum 1/f noise does not have a lower frequency limit given by the lowest free electromagnetic field mode in a Faraday cage, even in an ideal cage. Indeed, quantum 1/f noise comes from the infrared-divergent coupling of the field with the charges, in their joint nonlinear system, where the charges cause the field that reacts back on the charges, and so on. This low-frequency limitation is thus not applicable for the nonlinear system of matter and field in interaction. Indeed, this nonlinear system is governed by Newton's laws, Maxwell's equations, in general also by the diffusion equations for particles and heat, or reaction kinetics given by quantum matrix elements. Nevertheless, all the other quantities can be eliminated in principle, resulting in highly nonlinear integro-differential equations for the electromagnetic field only, which no longer yield a fundamental frequency. Alternatively, we may describe this through the presence of an infinite system of subharmonics. We show how this was proven early in the classical and quantum domains, adding new insight.

A charged particle in a homogeneous magnetic field accelerated by a time-periodic Aharonov-Bohm flux

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

Kalvoda, T.; Stovicek, P., E-mail: stovicek@kmlinux.fjfi.cvut.cz

2011-10-15

We consider a nonrelativistic quantum charged particle moving on a plane under the influence of a uniform magnetic field and driven by a periodically time-dependent Aharonov-Bohm flux. We observe an acceleration effect in the case when the Aharonov-Bohm flux depends on time as a sinusoidal function whose frequency is in resonance with the cyclotron frequency. In particular, the energy of the particle increases linearly for large times. An explicit formula for the acceleration rate is derived with the aid of the quantum averaging method, and then it is checked against a numerical solution and a very good agreement is found.more » - Highlights: > A nonrelativistic quantum charged particle on a plane. > A homogeneous magnetic field and a periodically time-dependent Aharonov-Bohm flux. > The quantum averaging method applied to a time-dependent system. > A resonance of the AB flux with the cyclotron frequency. > An acceleration with linearly increasing energy; a formula for the acceleration rate.« less

Quantitative evaluation of the accuracy and variance of individual pixels in a scientific CMOS (sCMOS) camera for computational imaging

NASA Astrophysics Data System (ADS)

Watanabe, Shigeo; Takahashi, Teruo; Bennett, Keith

2017-02-01

The"scientific" CMOS (sCMOS) camera architecture fundamentally differs from CCD and EMCCD cameras. In digital CCD and EMCCD cameras, conversion from charge to the digital output is generally through a single electronic chain, and the read noise and the conversion factor from photoelectrons to digital outputs are highly uniform for all pixels, although quantum efficiency may spatially vary. In CMOS cameras, the charge to voltage conversion is separate for each pixel and each column has independent amplifiers and analog-to-digital converters, in addition to possible pixel-to-pixel variation in quantum efficiency. The "raw" output from the CMOS image sensor includes pixel-to-pixel variability in the read noise, electronic gain, offset and dark current. Scientific camera manufacturers digitally compensate the raw signal from the CMOS image sensors to provide usable images. Statistical noise in images, unless properly modeled, can introduce errors in methods such as fluctuation correlation spectroscopy or computational imaging, for example, localization microscopy using maximum likelihood estimation. We measured the distributions and spatial maps of individual pixel offset, dark current, read noise, linearity, photoresponse non-uniformity and variance distributions of individual pixels for standard, off-the-shelf Hamamatsu ORCA-Flash4.0 V3 sCMOS cameras using highly uniform and controlled illumination conditions, from dark conditions to multiple low light levels between 20 to 1,000 photons / pixel per frame to higher light conditions. We further show that using pixel variance for flat field correction leads to errors in cameras with good factory calibration.