Computer studies of multiple-quantum spin dynamics
Murdoch, J.B.
1982-11-01
The excitation and detection of multiple-quantum (MQ) transitions in Fourier transform NMR spectroscopy is an interesting problem in the quantum mechanical dynamics of spin systems as well as an important new technique for investigation of molecular structure. In particular, multiple-quantum spectroscopy can be used to simplify overly complex spectra or to separate the various interactions between a nucleus and its environment. The emphasis of this work is on computer simulation of spin-system evolution to better relate theory and experiment.
Electron trapping in amorphous silicon: A quantum molecular dynamics study
Yang, Lin H.; Kalia, R.K.; Vashishta, P.
1990-12-01
Quantum molecular dynamics (QMD) simulations provide the real-time dynamics of electrons and ions through numerical solutions of the time-dependent Schrodinger and Newton equations, respectively. Using the QMD approach we have investigated the localization behavior of an excess electron in amorphous silicon at finite temperatures. For time scales on the order of a few picoseconds, we find the excess electron is localized inside a void of radius {approximately}3 {Angstrom} at finite temperatures. 12 refs.
NASA Astrophysics Data System (ADS)
Moroni, Saverio; Blinov, Nicholas; Roy, Pierre-Nicholas
2004-08-01
Dynamical and structural properties of small 4HeN-N2O complexes have been analyzed using ground-state and finite-temperature Monte Carlo simulations. The effective rotational constants resulting from the ground-state calculations are in excellent agreement with the results of a recent spectroscopic study [Y. Xu et al., Phys. Rev. Lett. 91, 163401 (2003)]. After an initial decrease for cluster sizes up to N=8, the rotational constant increases, signaling a transition from a molecular complex to a quantum-solvated system. Such a turnaround is not present in the rotational constants extracted from the finite-temperature Monte Carlo calculations, performed for Boltzmann statistics, thus highlighting the importance of exchange effects to explain the decoupling between a solvated dopant and the helium motion.
Moroni, Saverio; Blinov, Nicholas; Roy, Pierre-Nicholas
2004-08-22
Dynamical and structural properties of small (4)He(N)-N(2)O complexes have been analyzed using ground-state and finite-temperature Monte Carlo simulations. The effective rotational constants resulting from the ground-state calculations are in excellent agreement with the results of a recent spectroscopic study [Y. Xu et al., Phys. Rev. Lett. 91, 163401 (2003)]. After an initial decrease for cluster sizes up to N=8, the rotational constant increases, signaling a transition from a molecular complex to a quantum-solvated system. Such a turnaround is not present in the rotational constants extracted from the finite-temperature Monte Carlo calculations, performed for Boltzmann statistics, thus highlighting the importance of exchange effects to explain the decoupling between a solvated dopant and the helium motion. PMID:15303924
Quantum dynamics study for D{sub 2} + OH reaction
Zhang, Y.; Zhang, D.; Li, W.; Zhang, Q.; Wang, D.; Zhang, D.H.; Zhang, J.Z.H.
1995-11-16
A PA5D (potential averaged 5D) TD (time-dependent) quantum wave-packet calculation is reported for the reaction D{sub 2} + OH {yields} D + DOH on the Schatz-Elgersma potential energy surface. The dynamics calculation is carried out on a workstation with a modest memory, which is made possible by using a normalized angular quadrature scheme to minimize the requirement for computer memory during wave-packet propagation. Reaction probabilities, cross sections, and rate constants are presented for the title reaction, and the comparison of the present result with those of the isotopic reactions, H{sub 2} + OH and HD + OH, is given. Consistent with its isotopic reactions, the rotational orientation of D{sub 2} has a stronger effect than that of OH and, in particular, the D{sub 2} (j=1) reactant produces the largest reaction probability, which is attributed to a general steric effect. The comparison of all three isotopic reactions shows that the reactivity (reaction probability and cross section) of the HH(D) + OH system is in the order of P{sub H(2)} > P{sub HD} > P{sub D(2)}. This trend is in good agreement with reduced dimensionality calculations. 27 refs., 8 figs., 4 tabs.
Microscopic quantum dynamics study on the noise threshold of fault-tolerant quantum error correction
Cheng, Y.C.; Silbey, R.J.
2005-07-15
Quantum circuits implementing fault-tolerant quantum error correction (QEC) for the three-qubit bit-flip code and five-qubit code are studied. To describe the effect of noise, we apply a model based on a generalized effective Hamiltonian where the system-environment interactions are taken into account by including stochastic fluctuating terms in the system Hamiltonian. This noise model enables us to investigate the effect of noise in quantum circuits under realistic device conditions and avoid strong assumptions such as maximal parallelism and weak storage errors. Noise thresholds of the QEC codes are calculated. In addition, the effects of imprecision in projective measurements, collective bath, fault-tolerant repetition protocols, and level of parallelism in circuit constructions on the threshold values are also studied with emphasis on determining the optimal design for the fault-tolerant QEC circuit. These results provide insights into the fault-tolerant QEC process as well as useful information for designing the optimal fault-tolerant QEC circuit for particular physical implementation of quantum computer.
Moin, Syed Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M.
2013-07-07
Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.
Energetics and Dynamics of GaAs Epitaxial Growth via Quantum Wave Packet Studies
NASA Technical Reports Server (NTRS)
Dzegilenko, Fedor N.; Saini, Subhash (Technical Monitor)
1998-01-01
The dynamics of As(sub 2) molecule incorporation into the flat Ga-terminated GaAs(100) surface is studied computationally. The time-dependent Schrodinger equation is solved on a two-dimensional potential energy surface obtained using density functional theory calculations. The probabilities of trapping and subsequent dissociation of the molecular As(sub 2) bond are calculated as a function of beam translational energy and vibrational quantum number of As(sub 2).
Onodera, Tasuku; Morita, Yusuke; Suzuki, Ai; Sahnoun, Riadh; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Del Carpio, Carlos A; Deka, Ramesh C; Kubo, Momoji; Miyamoto, Akira
2010-04-01
Using a hybrid quantum chemical/classical molecular dynamics method, we have studied the tribochemical reaction dynamics of molybdenum dithiocarbamate (MoDTC), a commonly used friction modifier in automobile engine oils. MoDTC molecule adsorbed on rubbing nascent iron surface was situated. We firstly investigated the dynamic behavior of MoDTC molecule on the rubbing Fe(001) surface. During the friction simulation, the elongation of Mo-O bonds was observed, forming the Mo2S4 and thiocarbamic acid molecules. To unveil the detailed mechanism of this bond elongation, the electronic states of the MoDTC molecule and Fe(001) surface were computed, and the catalytic effects of Fe(001) surface to the molecule was found. We also found that extreme friction would influence the complete Mo-O bond dissociation. By using the hybrid quantum chemical/classical molecular dynamics method, we successfully simulated the tribochemical reaction dynamics of MoDTC as a friction modifier and obtained the influences of nascent iron surface and friction on its chemical reaction. PMID:20355453
Jang, Seogjoo; Montoya-Castillo, Andrés
2015-06-18
This work presents a computational study of charge hopping dynamics along a one-dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time-dependent square displacements are calculated directly from numerical solutions of Pauli master equations, for five different rate kernels: exact Fermi golden rule (FGR) rate expression, stationary phase interpolation (SPI) approximation, semiclassical (SC) approximation, classical Marcus rate expression, and Miller-Abrahams expression. All results demonstrate diffusive behavior in the steady state limit. The results based on the FGR rate expression show that the charge transport in the quantum bath can be much more sensitive to the disorder than the prediction from the classical Marcus expression. While the SPI approximation captures this general trend reasonably well, the SC approximation tends to be unreliable at both quantitative and qualitative levels and becomes even worse than the classical Marcus expression under certain conditions. These results offer useful guidance in the choice of approximate rate kernels for larger-scale simulations and also demonstrate significant but fragile positive effects of quantum environments on the charge hopping dynamics. PMID:25803833
Miller, J.; Miaskiewicz, K.; Osman, R.
1993-12-01
Studies of ring-saturated pyrimidine base lesions are used to illustrate an integrated modeling approach that combines quantum-chemical calculations with molecular dynamics simulation. Electronic-structure calculations on the lesions in Isolation reveal strong conformational preferences due to interactions between equatorial substituents to the pyrimidine ring. Large distortions of DNA should result when these interactions force the methyl group of thymine to assume an axial orientation, as is the case for thymine glycol but not for dihydrothymine. Molecular dynamics simulations of the dodecamer d(CGCGAATTCGCG){sub 2} with and without a ring-saturated thymine lesion at position T7 support this conclusion. Implications of these studies for recognition of thymine lesions by endonuclease III are also discussed.
Study of the dynamic behavior of quantum cellular automata in graphane nanoclusters
NASA Astrophysics Data System (ADS)
León, A.; Pacheco, M.
2011-03-01
The possible creation of architectures of quantum cellular automata formed by simple molecules opens a very promising and interesting area of research due to the possibility of going beyond the current limits of miniaturization and integration of devices. In this research we theoretically study the electronic properties of a quan- tum dot array in graphene nanoribbons and in an array of molecules with graphane structures. The role of quantum dots in the ribbons and in the mole- cules is played by oxide reduction centers that can trap or release electrons. With the knowledge about these properties we design cellular automata archi- tectures with nanoribbons and molecular arrays, with this it will be feasible to store and process logic information at room temperature. The stability of the proposed graphene structures are studied using quan- tum methods of geometric optimization [1]. The electronic properties of the nanoribbons are obtained from first-principle calculations based on pseudo- potentials by using the generalized gradient approximation (GGA) of Perdew- Burke-Ernzerhof [2-3]. With the parameters obtained from the study of the electronic properties of the cells that make up the automata, we can make a simulation of the dynamical response of the system. To do this, we use a set of accelerated algorithms for discrete systems [4] based on the Glauber dynamic [5]. Our results show that the studied system can be scaled so that the propagation of digital information throughout the automata is possible at room temperature.
Ortiz-Sanchez, Juan Manuel; Gelabert, Ricard; Moreno, Miquel; Lluch, Jose M.
2008-12-07
The ultrafast proton transfer dynamics of salicylideneaniline has been theoretically analyzed in the ground and first singlet excited electronic states using density functional theory (DFT) and time-dependent DFT calculations, which predict a ({pi},{pi}*) barrierless excited state intramolecular proton transfer (ESIPT). In addition to this, the photochemistry of salicylideneaniline is experimentally known to present fast depopulation processes of the photoexcited species before and after the proton transfer reaction. Such processes are explained by means of conical intersections between the ground and first singlet ({pi},{pi}*) excited electronic states. The electronic energies obtained by the time-dependent density functional theory formalism have been fitted to a monodimensional potential energy surface in order to perform quantum dynamics study of the processes. Our results show that the proton transfer and deactivation of the photoexcited species before the ESIPT processes are completed within 49.6 and 37.7 fs, respectively, which is in remarkable good agreement with experiments.
Quantum Dynamics in Biological Systems
NASA Astrophysics Data System (ADS)
Shim, Sangwoo
In the first part of this dissertation, recent efforts to understand quantum mechanical effects in biological systems are discussed. Especially, long-lived quantum coherences observed during the electronic energy transfer process in the Fenna-Matthews-Olson complex at physiological condition are studied extensively using theories of open quantum systems. In addition to the usual master equation based approaches, the effect of the protein structure is investigated in atomistic detail through the combined application of quantum chemistry and molecular dynamics simulations. To evaluate the thermalized reduced density matrix, a path-integral Monte Carlo method with a novel importance sampling approach is developed for excitons coupled to an arbitrary phonon bath at a finite temperature. In the second part of the thesis, simulations of molecular systems and applications to vibrational spectra are discussed. First, the quantum dynamics of a molecule is simulated by combining semiclassical initial value representation and density funcitonal theory with analytic derivatives. A computationally-tractable approximation to the sum-of-states formalism of Raman spectra is subsequently discussed.
Lindblad dynamics of a quantum spherical spin
NASA Astrophysics Data System (ADS)
Wald, Sascha; Henkel, Malte
2016-03-01
The coherent quantum dynamics of a single bosonic spin variable, subject to a constraint derived from the quantum spherical model of a ferromagnet, and coupled to an external heat bath, is studied through the Lindblad equation for the reduced density matrix. Closed systems of equations of motion for several quantum observables are derived and solved exactly. The relationship to the single-mode Dicke model from quantum optics is discussed. The analysis of the interplay of the quantum fluctuation and the dissipation and their influence on the relaxation of the time-dependent magnetisation leads to the distinction of qualitatively different regimes of weak and strong quantum couplings. Considering the model’s behaviour in an external field as a simple mean-field approximation of the dynamics of a quantum spherical ferromagnet, the magnetic phase diagram appears to be re-entrant and presents a quantum analogue of well-established classical examples of fluctuation-induced order.
NASA Astrophysics Data System (ADS)
Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M.
2015-04-01
The quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation method was employed to study the hydration properties of gadolinium(III) and terbium(III). Slight differences of the solvation shells' structural and dynamical properties were discovered. While the Lnsbnd O radial distribution functions are in excellent agreement with recent experiments, average coordination numbers of 8.5 (Gd) and 8.4 (Tb) were found. Vivid ligand exchange dynamics along with rapid intrashell rearrangements were observed, underlined by mean residence times in the picosecond range, which is characteristic for trivalent lanthanoides according to quantum mechanical simulations. Vibrational analysis yielded ion-water force constants below 100 N m-1.
Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface
Liu, Tianhui; Fu, Bina E-mail: zhangdh@dicp.ac.cn; Zhang, Dong H. E-mail: zhangdh@dicp.ac.cn
2014-04-14
We carried out six-dimensional quantum dynamics calculations for the dissociative adsorption of deuterium chloride (DCl) on Au(111) surface using the initial state-selected time-dependent wave packet approach. The four-dimensional dissociation probabilities are also obtained with the center of mass of DCl fixed at various sites. These calculations were all performed based on an accurate potential energy surface recently constructed by neural network fitting to density function theory energy points. The origin of the extremely small dissociation probability for DCl/HCl (v = 0, j = 0) fixed at the top site compared to other fixed sites is elucidated in this study. The influence of vibrational excitation and rotational orientation of DCl on the reactivity was investigated by calculating six-dimensional dissociation probabilities. The vibrational excitation of DCl enhances the reactivity substantially and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. The site-averaged dissociation probability over 25 fixed sites obtained from four-dimensional quantum dynamics calculations can accurately reproduce the six-dimensional dissociation probability.
Zeno dynamics in quantum open systems
Zhang, Yu-Ran; Fan, Heng
2015-01-01
Quantum Zeno effect shows that frequent observations can slow down or even stop the unitary time evolution of an unstable quantum system. This effect can also be regarded as a physical consequence of the statistical indistinguishability of neighboring quantum states. The accessibility of quantum Zeno dynamics under unitary time evolution can be quantitatively estimated by quantum Zeno time in terms of Fisher information. In this work, we investigate the accessibility of quantum Zeno dynamics in quantum open systems by calculating noisy Fisher information when a trace preserving and completely positive map is assumed. We firstly study the consequences of non-Markovian noise on quantum Zeno effect and give the exact forms of the dissipative Fisher information and the quantum Zeno time. Then, for the operator-sum representation, an achievable upper bound of the quantum Zeno time is given with the help of the results in noisy quantum metrology. It is of significance that the noise reducing the accuracy in the entanglement-enhanced parameter estimation can conversely be favorable for the accessibility of quantum Zeno dynamics of entangled states. PMID:26099840
Quantum emitters dynamically coupled to a quantum field
Acevedo, O. L.; Quiroga, L.; Rodríguez, F. J.; Johnson, N. F.
2013-12-04
We study theoretically the dynamical response of a set of solid-state quantum emitters arbitrarily coupled to a single-mode microcavity system. Ramping the matter-field coupling strength in round trips, we quantify the hysteresis or irreversible quantum dynamics. The matter-field system is modeled as a finite-size Dicke model which has previously been used to describe equilibrium (including quantum phase transition) properties of systems such as quantum dots in a microcavity. Here we extend this model to address non-equilibrium situations. Analyzing the system’s quantum fidelity, we find that the near-adiabatic regime exhibits the richest phenomena, with a strong asymmetry in the internal collective dynamics depending on which phase is chosen as the starting point. We also explore signatures of the crossing of the critical points on the radiation subsystem by monitoring its Wigner function; then, the subsystem can exhibit the emergence of non-classicality and complexity.
Tosso, Rodrigo D; Andujar, Sebastian A; Gutierrez, Lucas; Angelina, Emilio; Rodríguez, Ricaurte; Nogueras, Manuel; Baldoni, Héctor; Suvire, Fernando D; Cobo, Justo; Enriz, Ricardo D
2013-08-26
A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining molecular dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a simple and generally applicable procedure to evaluate the binding energies of DHFR inhibitors interacting with the human enzyme is reported here, providing a clear picture of the binding interactions of these ligands from both structural and energetic viewpoints. A reduced model for the binding pocket was used. This approach allows us to perform more accurate quantum mechanical calculations as well as to obtain a detailed electronic analysis using the quantum theory of atoms in molecules (QTAIM) technique. Thus, molecular aspects of the binding interactions between inhibitors and the DHFR are discussed in detail. A significant correlation between binding energies obtained from DFT calculations and experimental IC₅₀ values was obtained, predicting with an acceptable qualitative accuracy the potential inhibitor effect of nonsynthesized compounds. Such correlation was experimentally corroborated synthesizing and testing two new inhibitors reported in this paper. PMID:23834278
NASA Astrophysics Data System (ADS)
Yokosuka, Toshiyuki; Sasata, Katsumi; Kurokawa, Hitoshi; Takami, Seiichi; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira
2003-04-01
The dynamic behavior of the oxidation reaction of the Cu surface during the Cu chemical-mechanical polishing (CMP) process was investigated by a novel tight-binding quantum chemical molecular dynamics method. We confirmed that our tight-binding quantum chemical molecular dynamics method with first-principles parameterization can calculate the structures, and electronic states of various molecules and solids related to the Cu-CMP process as accurately as the density functional calculations, while the CPU time of the new method is around 5,000 times faster than that of the first-principles molecular dynamics calculations. We employed hydrogen peroxide solution as a slurry and the Cu surface as a substrate to simulate the Cu-CMP process by using our accelerated quantum chemical molecular dynamics method. Three types of models were constructed to analyze the effect of the pH of the slurry and Miller plane of the Cu surface on the dynamic behaviors of the oxidation process of the Cu surface. We indicate that the pH of the slurry strongly affects the oxidation process of Cu surface. Moreover, we clarified that the oxidation mechanism depends on the Miller plane of the Cu surfaces.
Quantum dynamics in the partial Wigner picture
NASA Astrophysics Data System (ADS)
Beck, Geoffrey M.; Sergi, Alessandro
2013-10-01
Recently we have shown how the partial Wigner representation of quantum mechanics can be used to study hybrid quantum models where a system with a finite number of energy levels is coupled to linear or nonlinear oscillators (Beck and Sergi 2013 Phys. Lett. A 377 1047). The purpose of this work is to provide a detailed derivation of the partially Wigner-transformed quantum equations of motion for nonlinear oscillator subsystems under the action of general polynomial potentials. Such equations can be written in terms of a propagator, which can then be expanded in a power series. The linear terms of the series describe quantum-classical dynamics while the nonlinear terms provide the corrections needed to restore the fully quantum character of the evolution. In the case of polynomial potentials and position dependent couplings, the number of nonlinear terms is finite and the corrections can be calculated explicitly. In this work we show how to implement numerically the above scheme where, in principle, no assumption about the strength of the coupling must be taken. We illustrate the formalism by studying a two-level system interacting with an asymmetric quartic oscillator. We integrate the quantum dynamics of the total system and provide a comparison with the case of the quantum-classical dynamics of the quartic oscillator. The approach presented here is expected to be effective for studying hybrid quantum circuits in quantum information theory and for witnessing the quantum-to-classical transition in nano-oscillators coupled to pseudo-spins.
Nuclear quantum dynamics in warm dense hydrogen
NASA Astrophysics Data System (ADS)
Yuan, Jianmin; Kang, Dongdong; Dai, Jiayu; Sun, Huayang
2014-05-01
Quantum dynamics is a challenging problem in atomic and molecular dynamics. Ionic and electronic transport behaviors are strongly dependent on their dynamics, whose key physics is the scattering or collisions between particles. We usually consider only the quantum effects of electrons, but neglect the quantum effects of ions. Here, we show that the nuclear quantum effects can induce quantum tunneling in warm dense hydrogen, resulting in larger ionic diffusions and less electronic transport such as electrical and thermal conductivities. In order to study the nuclear quantum dynamics, we modify the sampling formula in path integral molecular dynamics (centriod molecular dynamics, CMD). Using the new sampling, the tunneling probability from CMD is consistent with the results of WKB approximation and full quantum mechanical calculations near the classical limit. The significant quantum delocalization of ions introduces expressively different scattering cross section between protons compared with classical particle treatments, which can explain the large alterability of transport behaviors. The complex behavior shows that NQEs cannot be neglected for dense hydrogen even in the warm dense regime, which would be important for the giant planets and inertial confinement fusion.
Bargueño, P; Jambrina, P G; Alvariño, J M; Menéndez, M; Verdasco, E; Hankel, M; Smith, S C; Aoiz, F J; González-Lezana, T
2011-05-14
The dynamics of the reaction O((1)D) + HCl → ClO + H, OH + Cl has been investigated in detail by means of a time-dependent wave packet (TDWP) method in comparison with quasiclassical trajectory (QCT) and statistical approaches on the ground potential energy surface by Martínez et al. [Phys. Chem. Chem. Phys., 2000, 2, 589]. Fully coupled quantum mechanical (QM) reaction probabilities for high values of the total angular momentum (J≤ 50) are reported for the first time. At the low collision energy regime (E(c)≤ 0.4 eV) the TDWP probabilities are well reproduced by the QCT and statistical results for the ClO forming product channel, but for the OH + Cl arrangement, only QCT probabilities are found to agree with the QM values. The good accordance found between the rigorous statistical models and the dynamical QM and QCT calculations for the O + HCl → ClO + H process underpins the assumption that the reaction pathway leading to ClO is predominantly governed by a complex-forming mechanism. In addition, to further test the statistical character of this reaction channel, the laboratory angular distribution and time-of-flight spectra obtained in a crossed molecular beam study by Balucani et al. [Chem. Phys. Lett. 1991, 180, 34] at a collision energy as high as 0.53 eV have been simulated using the state resolved differential cross section obtained with the statistical approaches yielding a satisfactory agreement with the experimental results. For the other channel, O + HCl → OH + Cl, noticeable differences between the statistical results and those found with the QCT calculation suggest that the dynamics of the reaction are controlled by a direct mechanism. The comparison between the QCT and QM-TDWP results in the whole range of collision energies lends credence to the QCT description of the dynamics of this reaction. PMID:21431209
Quantum dynamics in dual spaces
Sudarshan, E.C.G.
1993-12-31
Quantum mechanics gives us information about spectra of dynamical variables and transition rates including scattering cross sections. They can be exhibited as spectral information in analytically continued spaces and their duals. Quantum mechanics formulated in these generalized spaces is used to study scattering and time evolution. It is shown that the usual asymptotic condition is inadequate to deal with scattering of composite or unstable particles. Scattering theory needs amendment when the interacting system is not isospectral with the free Hamiltonian, and the amendment is formulated. Perturbation theory in generalized spaces is developed and used to study the deletion and augmentation of the spectrum of the Hamiltonian. A complete set of algebraically independent constants for an interacting system is obtained. The question of the breaking of time symmetry is discussed.
Ultrafast optical studies of coherent spin dynamics in magnetic quantum structures
NASA Astrophysics Data System (ADS)
Crooker, Scott A.
Using femtosecond lasers and ultrafast optical techniques, we have investigated the time-evolution of the spins of electrons, holes, and excitons which are optically injected into magnetic semiconductor quantum wells. Here, the spins of the mobile electronic carriers can directly couple to the spins of the local magnetic moments (Mn2+) present in the quantum structure, leading to new channels for spin relaxation, decoherence, and angular momentum transfer. Timescales, strengths, and physical manifestations of these dynamic spin-spin interactions are measured in real-time with femtosecond resolution using a method of ultrafast Faraday rotation. Model systems in which to study the interaction of electronic spins with embedded local moments are realized in a new class of 'digital' magnetic heterostructures: II-VI ZnSe/ZnCdSe single quantum wells containing discrete mono- and submonolayer planes of MnSe. Strong coupling between excitons and local moments is observed, resulting in large effective exciton g-factors (g ~ 500) and enhanced Faraday rotation. The fractional planes of magnetic material can be considered nearly ideal 2-D spin distributions, and the statistics of Mn spin clustering in the 2D planes is studied through photoluminescence Zeeman shifts in high magnetic fields (30T). In longitudinal applied magnetic fields (Faraday geometry), the monotonic exciton spin relaxation is rapid (<5ps) and found to depend solely on the magnitude of the exciton Zeeman splitting, regardless of the particular digital magnetic environment. No longlived spin-dependent imprint on the magnetic sublattice is measured. By contrast, in transverse magnetic fields the electron spins are found to precess at THz frequencies, enabling measurement of the electron spin decoherence time separate from the spin relaxation of the holes. Furthermore, the data indicate that the embedded Mn2+ sublattice undergoes an ultrafast coherent rotation about the transient exchange field of the spin polarized holes. The perturbed Mn2+ spin ensemble subsequently undergoes a measurable free-induction decay, permitting all-optical time-domain electron paramagnetic resonance studies of fractional-monolayer magnetic planes.
NASA Astrophysics Data System (ADS)
Mazzuca, James; Garashchuk, Sophya; Jakowski, Jacek
2014-03-01
It has been shown that the proton transfer in the enzymatic active site of soybean lipoxygenase-1 (SLO-1) occurs largely by a quantum tunneling mechanism. This study examined the role of local substrate vibrations on this proton tunneling reaction. We employ an approximate quantum trajectory (QT) dynamics method with linear quantum force. The electronic structure (ES) was calculated on-the-fly with a density functional tight binding (DFTB) method. This QTES-DFTB method scales linearly with number of trajectories, and the calculation of the quantum force is a small addition to the overall cost of trajectory dynamics. The active site was represented as a 44-atom system. Quantum effects were included only for the transferring proton, and substrate nuclei were treated classically. The effect of substrate vibrations was evaluated by freezing or relaxing the substrate nuclei. Trajectory calculations were performed at several temperatures ranging from 250-350 K, and rate constants were calculated through the quantum mechanical flux operator which depends on time-dependent correlation functions. It was found that the substrate motion reliably increases the rate constants, as well as the P/D kinetic isotope effect, by approximately 10% across all temperatures examined. NSF Grant No. CHE-1056188, APRA-NSF-EPS-0919436, and CHE-1048629, NICS Teragrid/Xsede TG-DMR110037.
NASA Astrophysics Data System (ADS)
Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi
The quantum spin liquid, which does not show any long-range ordering down to the lowest temperature, has attracted broad interest as a new quantum state of matter. Since the ground state of the Kitaev model was shown to be a quantum spin liquid in two dimensions, there has been an explosion in both theoretical and experimental studies. Nevertheless, dynamical properties at finite temperatures remain a challenge, despite the relevance to analysis of recent experiments for Ir and Ru compounds. In this contribution, we address this problem by using the cluster dynamical mean-field approximation, which we newly develop on the basis of the Majorana fermion representation. Using the continuous-time quantum Monte Carlo method for the impurity solver, we calculate the magnetic susceptibility, dynamical spin structure factor, and relaxation time in the nuclear magnetic resonance. We find that these quantities show peculiar temperature dependences in the paramagnetic state when approaching the quantum spin liquid by decreasing temperature, which reflects the fractionalization of quantum spins. We will discuss the results while changing the anisotropy and sign (ferro/antiferro) of the exchange interactions, in comparison with experiments.
NASA Astrophysics Data System (ADS)
Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya
2016-05-01
At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials.At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr08769d
A quantum dynamics study of the ultrafast relaxation in a prototypical Cu(I)-phenanthroline.
Capano, G; Chergui, M; Rothlisberger, U; Tavernelli, I; Penfold, T J
2014-10-23
The ultrafast nonadiabatic dynamics of a prototypical Cu(I)-phenanthroline complex, [Cu(dmp)2](+) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S3) is investigated using quantum nuclear dynamics. In agreement with recent experimental conclusions, we find that the system undergoes rapid (∼100 fs) internal conversion from S3 into the S2 and S1 states at or near the Franck-Condon (FC) geometry. This is preceded by a dynamic component with a time constant of ∼400 fs, which corresponds to the flattening of the ligands associated with the pseudo Jahn-Teller distortion. Importantly, our simulations demonstrate that this latter aspect is in competition with subpicosecond intersystem crossing (ISC). The mechanism for ISC is shown to be a dynamic effect, in the sense that it arises from the system traversing the pseudo Jahn-Teller coordinate where the singlet and triplet states become degenerate, leading to efficient crossing. These first-principles quantum dynamics simulations, in conjunction with recent experiments, allow us to clearly resolve the mechanistic details of the ultrafast dynamics within [Cu(dmp)2](+), which have been disputed in the literature. PMID:25275666
NASA Astrophysics Data System (ADS)
Goldstein, Sheldon; Struyve, Ward
2015-01-01
Non-relativistic de Broglie-Bohm theory describes particles moving under the guidance of the wave function. In de Broglie's original formulation, the particle dynamics is given by a first-order differential equation. In Bohm's reformulation, it is given by Newton's law of motion with an extra potential that depends on the wave function—the quantum potential—together with a constraint on the possible velocities. It was recently argued, mainly by numerical simulations, that relaxing this velocity constraint leads to a physically untenable theory. We provide further evidence for this by showing that for various wave functions the particles tend to escape the wave packet. In particular, we show that for a central classical potential and bound energy eigenstates the particle motion is often unbounded. This work seems particularly relevant for ways of simulating wave function evolution based on Bohm's formulation of the de Broglie-Bohm theory. Namely, the simulations may become unstable due to deviations from the velocity constraint.
A molecular dynamics study of nuclear quantum effect on the diffusion of hydrogen in condensed phase
Nagashima, Hiroki; Tokumasu, Takashi; Tsuda, Shin-ichi; Tsuboi, Nobuyuki; Koshi, Mitsuo; Hayashie, A. Koichi
2014-10-06
In this paper, the quantum effect of hydrogen molecule on its diffusivity is analyzed using Molecular Dynamics (MD) method. The path integral centroid MD (CMD) method is applied for the reproduction method of time evolution of the molecules. The diffusion coefficient of liquid hydrogen is calculated using the Green-Kubo method. The simulation is performed at wide temperature region and the temperature dependence of the quantum effect of hydrogen molecule is addressed. The calculation results are compared with those of classical MD results. As a result, it is confirmed that the diffusivity of hydrogen molecule is changed depending on temperature by the quantum effect. It is clarified that this result can be explained that the dominant factor by quantum effect on the diffusivity of hydrogen changes from the swollening the potential to the shallowing the potential well around 30 K. Moreover, it is found that this tendency is related to the temperature dependency of the ratio of the quantum kinetic energy and classical kinetic energy.
Dynamical quantum depletion in polariton condensates
NASA Astrophysics Data System (ADS)
Koghee, Selma; Wouters, Michiel
2015-11-01
We present a theoretical study of the quantum depletion of microcavity polaritons that are excited with a resonant laser pulse. The dynamics of the quantum fluctuations are interpreted in the context of quantum quenches in general and in terms of the dynamical Casimir effect in particular. We compute the time evolution of the first- and second-order correlation functions of the polariton condensate. Our theoretical modeling is based on the truncated Wigner approximation for interacting Bose gases. For homogeneous systems, analytical results are obtained in the linearized Bogoliubov approximation. Inhomogeneous systems are studied numerically by Monte Carlo simulations.
Wu, Guorong; Neville, Simon P.; Worth, Graham A.; Schalk, Oliver; Sekikawa, Taro; Ashfold, Michael N. R.; Stolow, Albert
2015-02-21
The dynamics of pyrrole excited at wavelengths in the range 242-217 nm are studied using a combination of time-resolved photoelectron spectroscopy and wavepacket propagations performed using the multi-configurational time-dependent Hartree method. Excitation close to the origin of pyrrole’s electronic spectrum, at 242 and 236 nm, is found to result in an ultrafast decay of the system from the ionization window on a single timescale of less than 20 fs. This behaviour is explained fully by assuming the system to be excited to the A{sub 2}(πσ{sup ∗}) state, in accord with previous experimental and theoretical studies. Excitation at shorter wavelengths has previously been assumed to result predominantly in population of the bright A{sub 1}(ππ{sup ∗}) and B{sub 2}(ππ{sup ∗}) states. We here present time-resolved photoelectron spectra at a pump wavelength of 217 nm alongside detailed quantum dynamics calculations that, together with a recent reinterpretation of pyrrole’s electronic spectrum [S. P. Neville and G. A. Worth, J. Chem. Phys. 140, 034317 (2014)], suggest that population of the B{sub 1}(πσ{sup ∗}) state (hitherto assumed to be optically dark) may occur directly when pyrrole is excited at energies in the near UV part of its electronic spectrum. The B{sub 1}(πσ{sup ∗}) state is found to decay on a timescale of less than 20 fs by both N-H dissociation and internal conversion to the A{sub 2}(πσ{sup ∗}) state.
Li, Ying; Kalia, Rajiv K; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-Ichi; Shimamura, Kohei; Shimojo, Fuyuki; Vashishta, Priya
2016-05-14
At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intra-layer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. PMID:27110831
Quantum molecular dynamics study on the structures and dc conductivity of warm dense silane
NASA Astrophysics Data System (ADS)
Sun, Huayang; Kang, Dongdong; Dai, Jiayu; Zeng, Jiaolong; Yuan, Jianmin
2014-02-01
The ionic and electronic structures of warm dense silane at the densities of 1.795, 2.260, 3.382, and 3.844 g/cm3 have been studied with temperatures from 1000 K to 3 eV using quantum molecular dynamics simulations. At all densities, the structures are melted above 1000 K. The matter states are characterized as polymeric from 1000 to 4000 K and become dense plasma states with further increasing temperature to 1 eV. At two lower densities of 1.795 and 2.260 g/cm3, silane first dissociates and then becomes the polymeric state via a chain state from the initial crystalline structure. At higher densities, however, no dissociation stage was found. These findings can help us understand how the warm dense matter forms. A rise is found for the direct current electric conductivity at T ˜1000 K, indicating the nonmetal-to-metal transition. The conductivity decreases slightly with the increase of temperature, which is due to the more disordered structures at higher temperatures.
An, Heesun; Choi, Heechol; Lee, Yoon Sup; Baeck, Kyoung Koo
2015-05-18
The photodissociation dynamics of thiophenol (PhSH) excited to the 1(1) ππ* state was investigated by time-dependent quantum wavepacket propagation within two-dimensional (2D) space consisting of the S-H bond and -SH torsion. We systematically studied the dependence of the branching ratio (Ã/X(~)) between the two electronic states of the phenylthiyl radical (PhS(.) ) on several factors of the 2D potential energy surfaces (PESs). The effect of a reduced initial barrier to the first ππ*/πσ* conical intersection (CI) was found to be marginal, whereas the effects of a reduced torsional barrier of -SH on the excited ππ* state and the mitigated slope of the πσ* PES between the first (ππ*/πσ*) and the second (πσ*/S0 ) CIs were noticeable. The effect of the slope on the branching ratio has never been previously noticed. It was shown that the branching ratio can be sufficiently above unity without pre-excitation of the torsion mode of -SH, which has been assumed so far. PMID:25756225
Quantifying spatial correlations of general quantum dynamics
NASA Astrophysics Data System (ADS)
Rivas, ngel; Mller, Markus
2015-06-01
Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the various types of correlations that can be present in the states of quantum systems, in this work we introduce a general and rigorous method to quantify the amount of correlations in the dynamics of quantum systems. Using a resource-theoretical approach, we introduce a suitable quantifier and characterize the properties of correlated dynamics. Furthermore, we benchmark our method by applying it to the paradigmatic case of two atoms weakly coupled to the electromagnetic radiation field, and illustrate its potential use to detect and assess spatial noise correlations in quantum computing architectures.
Fujihashi, Yuta; Ishizaki, Akihito
2016-02-01
Singlet fission is a spin-allowed process by which a singlet excited state is converted to two triplet states. To understand mechanisms of the ultrafast fission via a charge transfer (CT) state, one has investigated the dynamics through quantum-dynamical calculations with the uncorrelated fluctuation model; however, the electronic states are expected to experience the same fluctuations induced by the surrounding molecules because the electronic structure of the triplet pair state is similar to that of the singlet state except for the spin configuration. Therefore, the fluctuations in the electronic energies could be correlated, and the 1D reaction coordinate model may adequately describe the fission dynamics. In this work we develop a model for describing the fission dynamics to explain the experimentally observed behaviors. We also explore impacts of fluctuations in the energy of the CT state on the fission dynamics and the mixing with the CT state. The overall behavior of the dynamics is insensitive to values of the reorganization energy associated with the transition from the singlet state to the CT state, although the coherent oscillation is affected by the fluctuations. This result indicates that the mixing with the CT state is rather robust under the fluctuations in the energy of the CT state as well as the high-lying CT state. PMID:26732701
Dynamical objectivity in quantum Brownian motion
NASA Astrophysics Data System (ADS)
Tuziemski, J.; Korbicz, J. K.
2015-11-01
Classical objectivity as a property of quantum states —a view proposed to explain the observer-independent character of our world from quantum theory, is an important step in bridging the quantum-classical gap. It was recently derived in terms of spectrum broadcast structures for small objects embedded in noisy photon-like environments. However, two fundamental problems have arisen: a description of objective motion and applicability to other types of environments. Here we derive an example of objective states of motion in quantum mechanics by showing the formation of dynamical spectrum broadcast structures in the celebrated, realistic model of decoherence —Quantum Brownian Motion. We do it for realistic, thermal environments and show their noise-robustness. This opens a potentially new method of studying the quantum-to-classical transition.
Stochastic Quantum Gas Dynamics
NASA Astrophysics Data System (ADS)
Proukakis, Nick P.; Cockburn, Stuart P.
2010-03-01
We study the dynamics of weakly-interacting finite temperature Bose gases via the Stochastic Gross-Pitaevskii equation (SGPE). As a first step, we demonstrate [jointly with A. Negretti (Ulm, Germany) and C. Henkel (Potsdam, Germany)] that the SGPE provides a significantly better method for generating an equilibrium state than the number-conserving Bogoliubov method (except for low temperatures and small atom numbers). We then study [jointly with H. Nistazakis and D.J. Frantzeskakis (University of Athens, Greece), P.G.Kevrekidis (University of Massachusetts) and T.P. Horikis (University of Ioannina, Greece)] the dynamics of dark solitons in elongated finite temperature condensates. We demonstrate numerical shot-to-shot variations in soliton trajectories (S.P. Cockburn et al., arXiv:0909.1660.), finding individual long-lived trajectories as in experiments. In our simulations, these variations arise from fluctuations in the phase and density of the underlying medium. We provide a detailed statistical analysis, proposing regimes for the controlled experimental demonstration of this effect; we also discuss the extent to which simpler models can be used to mimic the features of ensemble-averaged stochastic trajectories.
Melchior, Andrea; Tolazzi, Marilena; Martínez, José Manuel; Pappalardo, Rafael R; Sánchez Marcos, Enrique
2015-04-14
The hydration of the cisplatin aqua-derivatives, cis-[PtCl(H2O)(NH3)2](+) (w-cisplatin) and cis-[Pt(H2O)2(NH3)2](2+) (w2-cisplatin), has been studied by means of classical molecular dynamics simulations. The new platinum complex-water interaction potential, w-cisplatin-W, has been built on the basis of the already obtained cisplatin-water interaction potential (cisplatin-W) [J. Chem. Theory Comput. 2013 9, 4562]. That potential has been then transferred to the w2-cisplatin-W potential. The w-cisplatin and w2-cisplatin atomic charges were specifically derived from their solute's wave functions. Bulk solvent effects on the complex-water interactions have been included by means of a continuum model. Classical MD simulations with 1 platinum complex and 1000 SPC/E water molecules have been carried out. Angle-solved radial distribution functions and spatial distribution functions have been used to provide detailed pictures of the local hydration structure around the ligands (water, chloride, and ammine) and the axial region. A novel definition of a multisite cavity has been employed to compute the hydration number of complexes in order to provide a consistent definition of their first-hydration shell. Interestingly, the hydration number decreases with the increase of the complex net charge from 27 for cisplatin to 23 and 18 for w-cisplatin and w2-cisplatin, respectively. In parallel to this hydration number behavior, the compactness of the hydration shell increases when going from the neutral complex, i.e. cisplatin, to the doubly charged complex, w2-cisplatin. Quantum mechanics estimation of the hydration energies for the platinum complexes allows the computation of the reaction energy for the first- and second-hydrolysis of cisplatin in water. The agreement with experimental data is satisfactory. PMID:26574384
Ultrafast spectroscopy of the aqueous chloride ion studied by quantum molecular dynamics simulations
NASA Astrophysics Data System (ADS)
Borgis, Daniel; Staib, Arnulf
1996-11-01
The dynamics of the photodetachment of an electron from a chloride ion in water induced by excitation of the lowest charge-transfer-to-solvent state is explored by using quantum molecular dynamics simulations. The ejected electron is described in terms of floating Gaussian orbitals, and solvent electronic polarization effects are accounted for in a fully self-consistent way. The simulation results point to a two-step photodissociation mechanism: the formation of a metastable electron - atom pair on a subpicosecond time-scale followed on a picosecond time-scale by the competition between two different reaction channels, (i) a diffusive barrier-impeded dissociation of the pair, yielding a solvated halogen atom and a free electron, and (ii) a non-radiative quantum recombination, eventually leading to the chloride ion in its ground state. The computed transient absorption spectra are compatible with the experimental data either at early times during the formation of the electron - atom pair or at longer times when dissociation - recombination occurs.
Femtosecond Spin Dynamics in Magnetic Quantum Structures
NASA Astrophysics Data System (ADS)
Samarth, Nitin
1996-03-01
Although ultrafast spectroscopy has become a powerful tool for investigating dynamical electronic processes in semiconductor quantum structures, it is only recently that parallel developments in femtosecond magneto-optics and epitaxial materials engineering have led to detailed studies of electronic spin dynamics in quantum structures. An overview is provided of femtosecond-resolved magneto-optical experiments aimed at understanding exciton spin scattering and coherence in magnetic quantum structures created by systematically incorporating local moments into semiconductor quantum wells. Femtosecond upconversion spectroscopy as well time-resolved Faraday rotation provide a direct view of spin-flip scattering between Zeeman-split exciton states, showing how the spin-flip scattering rate varies with quantum confinement and local moment distribution. (S. A. Crooker et al.), Phys. Rev. Lett. 75, 505 (1995). Femtosecond Faraday rotation also allows the observation of quantum beats between coherently excited populations of spin-split excitons.footnote J. J. Baumberg et al.,Phys. Rev. Lett. 72, 717 (1994). The latter experiments are discussed within the context of a recent theory that attributes such quantum beats to the existence of exciton-exciton correlations.(Th. Ostreich, K. Schonhammer and L. J. Sham, Phys. Rev. Lett. 75), 2554 (1995). Finally, we present a discussion of ongoing experiments in which strongly enhanced quantum beats with unusually long coherence times are observed during time-resolved Voigt effect experiments.(S. A. Crooker, D. D. Awschalom, F. Flack and N. Samarth [to be published].)
Quantum model for the price dynamics
NASA Astrophysics Data System (ADS)
Choustova, Olga
2008-10-01
We apply methods of quantum mechanics to mathematical modelling of price dynamics in a financial market. We propose to describe behavioral financial factors (e.g., expectations of traders) by using the pilot wave (Bohmian) model of quantum mechanics. Our model is a quantum-like model of the financial market, cf. with works of W. Segal, I.E. Segal, E. Haven. In this paper we study the problem of smoothness of price-trajectories in the Bohmian financial model. We show that even the smooth evolution of the financial pilot wave [psi](t,x) (representing expectations of traders) can induce jumps of prices of shares.
Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface
Liu, Tianhui; Fu, Bina; Zhang, Dong H.
2013-11-14
The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites.
Tensor network approach to quantum feedback dynamics
NASA Astrophysics Data System (ADS)
Grimsmo, Arne
2015-03-01
In this talk I consider the problem of a quantum system coupled to a bosonic reservoir creating a coherent feedback loop. Since the system can be strongly correlated with the in-loop field, this is in general a highly non-Markovian quantum problem where no perturbative approach can be expected to work well. I will present the first practical approach to model this type of dynamics for general quantum systems and large delay times. Borrowing ideas from the intersection of condensed matter and quantum information theory, I will show that a formal dynamical solution can be found as the continuum limit of a tensor network, much like the recently introduced continuous matrix product states for one-dimensional field theories. This gives rise to a practical and efficient integration scheme in discrete time, which is numerically exact as the time-step goes to zero. Besides opening the possibility to study a new regime of quantum feedback control, this is also a novel application of tensor network techniques that could pave the way for a new approach to non-Markovian quantum dynamics in a broader context as well.
Relaxation dynamics in correlated quantum dots
Andergassen, S.; Schuricht, D.; Pletyukhov, M.; Schoeller, H.
2014-12-04
We study quantum many-body effects on the real-time evolution of the current through quantum dots. By using a non-equilibrium renormalization group approach, we provide analytic results for the relaxation dynamics into the stationary state and identify the microscopic cutoff scales that determine the transport rates. We find rich non-equilibrium physics induced by the interplay of the different energy scales. While the short-time limit is governed by universal dynamics, the long-time behavior features characteristic oscillations as well as an interplay of exponential and power-law decay.
Experimental realization of quantum zeno dynamics
Schäfer, F.; Herrera, I.; Cherukattil, S.; Lovecchio, C.; Cataliotti, F.S.; Caruso, F.; Smerzi, A.
2014-01-01
It is generally impossible to probe a quantum system without disturbing it. However, it is possible to exploit the back action of quantum measurements and strong couplings to tailor and protect the coherent evolution of a quantum system. This is a profound and counterintuitive phenomenon known as quantum Zeno dynamics. Here we demonstrate quantum Zeno dynamics with a rubidium Bose–Einstein condensate in a five-level Hilbert space. We harness measurements and strong couplings to dynamically disconnect different groups of quantum states and constrain the atoms to coherently evolve inside a two-level subregion. In parallel to the foundational importance due to the realization of a dynamical superselection rule and the theory of quantum measurements, this is an important step forward in protecting and controlling quantum dynamics and, broadly speaking, quantum information processing. PMID:24476716
Amaran, Saieswari; Kosloff, Ronnie; Tomza, Michał; Skomorowski, Wojciech; Pawłowski, Filip; Moszynski, Robert; Rybak, Leonid; Levin, Liat; Amitay, Zohar; Berglund, J. Martin; Reich, Daniel M.; Koch, Christiane P.
2013-10-28
Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.
NASA Astrophysics Data System (ADS)
Amaran, Saieswari; Kosloff, Ronnie; Tomza, Michał; Skomorowski, Wojciech; Pawłowski, Filip; Moszynski, Robert; Rybak, Leonid; Levin, Liat; Amitay, Zohar; Berglund, J. Martin; Reich, Daniel M.; Koch, Christiane P.
2013-10-01
Two-photon photoassociation of hot magnesium atoms by femtosecond laser pulses, creating electronically excited magnesium dimer molecules, is studied from first principles, combining ab initio quantum chemistry and molecular quantum dynamics. This theoretical framework allows for rationalizing the generation of molecular rovibrational coherence from thermally hot atoms [L. Rybak, S. Amaran, L. Levin, M. Tomza, R. Moszynski, R. Kosloff, C. P. Koch, and Z. Amitay, Phys. Rev. Lett. 107, 273001 (2011)]. Random phase thermal wavefunctions are employed to model the thermal ensemble of hot colliding atoms. Comparing two different choices of basis functions, random phase wavefunctions built from eigenstates are found to have the fastest convergence for the photoassociation yield. The interaction of the colliding atoms with a femtosecond laser pulse is modeled non-perturbatively to account for strong-field effects.
Exceptional points in quantum and classical dynamics
NASA Astrophysics Data System (ADS)
Smilga, A. V.
2009-03-01
We note that when a quantum system involves exceptional points, i.e. the special values of parameters where the Hamiltonian loses its self-adjointness and acquires the Jordan block structure, the corresponding classical system also exhibits singular behaviour associated with the restructuring of classical trajectories. A system with the crypto-Hermitian Hamiltonian H = (p2 + z2)/2 - igz5 and hyper-elliptic classical dynamics is studied in detail. Analogies with supersymmetric Yang-Mills dynamics are elucidated.
Asshoff, P.; Loeffler, W.; Fluegge, H.; Zimmer, J.; Mueller, J.; Westenfelder, B.; Hu, D. Z.; Schaadt, D. M.; Kalt, H.; Hetterich, M.
2010-01-04
We present time-resolved studies of the spin polarization dynamics during and after initialization through pulsed electrical spin injection into InGaAs quantum dots embedded in a p-i-n-type spin-injection light-emitting diode. Experiments are performed with pulse widths in the nanosecond range and a time-resolved single photon counting setup is used to detect the subsequent electroluminescence. We find evidence that the achieved spin polarization shows an unexpected temporal behavior, attributed mainly to many-carrier and non-equilibrium effects in the device.
Quantum diffusive dynamics of macromolecular transitions.
a Beccara, S; Garberoglio, G; Faccioli, P
2011-07-21
We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the dominant reaction pathways formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ?(2). We first illustrate our approach in simple cases, and compare with the results of the instanton theory. Then we apply our method to study the C7(eq) ? C7(ax) transition of alanine dipeptide. We find that the inclusion of quantum fluctuations can significantly modify the reaction mechanism for peptides. For example, the energy difference which is overcome along the most probable pathway is reduced by as much as 50%. PMID:21786983
Quantum diffusive dynamics of macromolecular transitions
NASA Astrophysics Data System (ADS)
Beccara, S. a.; Garberoglio, G.; Faccioli, P.
2011-07-01
We study the role of quantum fluctuations of atomic nuclei in the real-time dynamics of non-equilibrium macro-molecular transitions. To this goal we introduce an extension of the dominant reaction pathways formalism, in which the quantum corrections to the classical overdamped Langevin dynamics are rigorously taken into account to order ?2. We first illustrate our approach in simple cases, and compare with the results of the instanton theory. Then we apply our method to study the C7eq ? C7ax transition of alanine dipeptide. We find that the inclusion of quantum fluctuations can significantly modify the reaction mechanism for peptides. For example, the energy difference which is overcome along the most probable pathway is reduced by as much as 50%.
Quantum walk coherences on a dynamical percolation graph
NASA Astrophysics Data System (ADS)
Elster, Fabian; Barkhofen, Sonja; Nitsche, Thomas; Novotný, Jaroslav; Gábris, Aurél; Jex, Igor; Silberhorn, Christine
2015-08-01
Coherent evolution governs the behaviour of all quantum systems, but in nature it is often subjected to influence of a classical environment. For analysing quantum transport phenomena quantum walks emerge as suitable model systems. In particular, quantum walks on percolation structures constitute an attractive platform for studying open system dynamics of random media. Here, we present an implementation of quantum walks differing from the previous experiments by achieving dynamical control of the underlying graph structure. We demonstrate the evolution of an optical time-multiplexed quantum walk over six double steps, revealing the intricate interplay between the internal and external degrees of freedom. The observation of clear non-Markovian signatures in the coin space testifies the high coherence of the implementation and the extraordinary degree of control of all system parameters. Our work is the proof-of-principle experiment of a quantum walk on a dynamical percolation graph, paving the way towards complex simulation of quantum transport in random media.
Logical entropy of quantum dynamical systems
NASA Astrophysics Data System (ADS)
Ebrahimzadeh, Abolfazl
2016-01-01
This paper introduces the concepts of logical entropy and conditional logical entropy of hnite partitions on a quantum logic. Some of their ergodic properties are presented. Also logical entropy of a quantum dynamical system is dehned and ergodic properties of dynamical systems on a quantum logic are investigated. Finally, the version of Kolmogorov-Sinai theorem is proved.
Quantum dynamics study of the reaction HD+OH{r_arrow}H+DOH, D+HOH
Zhang, D.H.; Zhang, J.Z.H.; Zhang, Y.; Wang, D.; Zhang, Q.
1995-05-15
Accurate time-dependent (TD) quantum wavepacket calculations are reported for the combustion reaction HD+OH. Due to the lack of symmetry, the HD+OH reaction has roughly twice the number of channels of the corresponding H{sub 2}+OH reaction and produces two distinguishable products--HOH and HOD. In order to make the TD calculation possible on workstations with limited memories, we employed a normalized quadrature scheme in the wavepacket propagation by the split-operator propagator. The normalized quadrature scheme eliminates the need to store large matrices during the wavepacket propagation while preserving the unitarity of the split-operator propagator and producing numerically stable results. This approach made TD dynamics calculations possible on small-memory workstations for the title reaction and for other polyatomic reactions. Reaction probabilities, cross sections, rate constants, and reaction branching ratios are reported in this paper for the title reaction. The observed strong dependence of the reaction probabilities on the reactive HD rotation and the relative weak dependence on the nonreactive OH rotation are explained in terms of a steric effect. The isotope effect in the branching ratio is examined and physical explanation is given for the observed branching ratio at low and high kinetic energies.
Li, Dafang; Liu, Haitao; Zeng, Siliang; Wang, Cong; Wu, Zeqing; Zhang, Ping; Yan, Jun
2014-01-01
By performing quantum molecular dynamics (QMD) simulations, we investigate the equation of states, electrical and optical properties of the expanded beryllium at densities two to one-hundred lower than the normal solid density, and temperatures ranging from 5000 to 30000 K. With decreasing the density of Be, the optical response evolves from the one characteristic of a simple metal to the one of an atomic fluid. By fitting the optical conductivity spectra with the Drude-Smith model, it is found that the conducting electrons become localized at lower densities. In addition, the negative derivative of the electrical resistivity on temperature at density about eight lower than the normal solid density demonstrates that the metal to nonmetal transition takes place in the expanded Be. To interpret this transition, the electronic density of states is analyzed systematically. Furthermore, a direct comparison of the Rosseland opacity obtained by using QMD and the standard opacity code demonstrates that QMD provides a powerful tool to validate plasma models used in atomic physics approaches in the warm dense matter regime. PMID:25081816
Note on entropies for quantum dynamical systems.
Watanabe, Noboru
2016-05-28
Quantum entropy and channel are fundamental concepts for quantum information theory progressed recently in various directions. We will review the fundamental aspects of mean entropy and mean mutual entropy and calculate them for open system dynamics. PMID:27091165
Dynamical Generation of Noiseless Quantum Subsystems
Viola, Lorenza; Knill, Emanuel; Lloyd, Seth
2000-10-16
We combine dynamical decoupling and universal control methods for open quantum systems with coding procedures. By exploiting a general algebraic approach, we show how appropriate encodings of quantum states result in obtaining universal control over dynamically generated noise-protected subsystems with limited control resources. In particular, we provide a constructive scheme based on two-body Hamiltonians for performing universal quantum computation over large noiseless spaces which can be engineered in the presence of arbitrary linear quantum noise.
Reynolds, J.
1997-10-08
Using high-accuracy numerical methods the author investigates the dynamics of independent electrons in both ideal and realistic superlattices subject to arbitrary ac and/or dc electric fields. For a variety of superlattice potentials, optically excited initial wave packets, and combinations of ac and dc electric fields, he numerically solves the time-dependent Schroedinger equation. In the case of ideal periodic superlattice potentials, he investigates a long list of dynamical phenomena involving multiple miniband transitions and time-dependent electric fields. These include acceleration effects associated with interminiband transitions in strong fields, Zener resonances between minibands, dynamic localization with ac fields, increased single-miniband transport with an auxiliary resonant ac field, and enhanced or suppressed interminiband probability exchange using an auxiliary ac field. For all of the cases studied, the resulting time-dependent wave function is analyzed by projecting the data onto convenient orthonormal bases. This allows a detailed comparison with approximately analytic treatments. In an effort to explain the rapid decay of experimentally measured Bloch oscillation (BO) signals the author incorporates a one-dimensional representation of interface roughness (IR) into their superlattice potential. He shows that as a result of IR, the electron dynamics can be characterized in terms of many discrete, incommensurate frequencies near the Block frequency. Chapters 2, 3, 4 and 5 have been removed from this report and will be processed separately.
Dynamics of quantum discord for a two-qubit system
NASA Astrophysics Data System (ADS)
Yang, Xiong; Xiao, Jia-hua
2013-01-01
We study the dynamics of quantum discord of a two-qubit system coupled to a common structured reservoir at zero temperature. The conditions to maximize reservoir-induced quantum discord for the two-qubit system wiht an initially factorized state are derived. In particular, when the two qubits are placed in a lossy cavity, high values of quantum discord can be obtained in the dispersive regime, even in the bad-cavity limit. Finally, we show that under certain conditions, the quantum discord dynamics exhibits quantum beats.
Monodisperse cluster crystals: Classical and quantum dynamics
NASA Astrophysics Data System (ADS)
Díaz-Méndez, Rogelio; Mezzacapo, Fabio; Cinti, Fabio; Lechner, Wolfgang; Pupillo, Guido
2015-11-01
We study the phases and dynamics of a gas of monodisperse particles interacting via soft-core potentials in two spatial dimensions, which is of interest for soft-matter colloidal systems and quantum atomic gases. Using exact theoretical methods, we demonstrate that the equilibrium low-temperature classical phase simultaneously breaks continuous translational symmetry and dynamic space-time homogeneity, whose absence is usually associated with out-of-equilibrium glassy phenomena. This results in an exotic self-assembled cluster crystal with coexisting liquidlike long-time dynamical properties, which corresponds to a classical analog of supersolid behavior. We demonstrate that the effects of quantum fluctuations and bosonic statistics on cluster-glassy crystals are separate and competing: Zero-point motion tends to destabilize crystalline order, which can be restored by bosonic statistics.
Non-Markovian dynamics of quantum discord
Fanchini, F. F.; Caldeira, A. O.; Werlang, T.; Brasil, C. A.; Arruda, L. G. E.
2010-05-15
We evaluate the quantum discord dynamics of two qubits in independent and common non-Markovian environments. We compare the dynamics of entanglement with that of quantum discord. For independent reservoirs the quantum discord vanishes only at discrete instants whereas the entanglement can disappear during a finite time interval. For a common reservoir, quantum discord and entanglement can behave very differently with sudden birth of the former but not of the latter. Furthermore, in this case the quantum discord dynamics presents sudden changes in the derivative of its time evolution which is evidenced by the presence of kinks in its behavior at discrete instants of time.
Quantum nature of the big bang: Improved dynamics
Ashtekar, Abhay; Pawlowski, Tomasz; Singh, Parampreet
2006-10-15
An improved Hamiltonian constraint operator is introduced in loop quantum cosmology. Quantum dynamics of the spatially flat, isotropic model with a massless scalar field is then studied in detail using analytical and numerical methods. The scalar field continues to serve as ''emergent time'', the big bang is again replaced by a quantum bounce, and quantum evolution remains deterministic across the deep Planck regime. However, while with the Hamiltonian constraint used so far in loop quantum cosmology the quantum bounce can occur even at low matter densities, with the new Hamiltonian constraint it occurs only at a Planck-scale density. Thus, the new quantum dynamics retains the attractive features of current evolutions in loop quantum cosmology but, at the same time, cures their main weakness.
Advances in Quantum Trajectory Approaches to Dynamics
NASA Astrophysics Data System (ADS)
Askar, Attila
2001-03-01
The quantum fluid dynamics (QFD) formulation is based on the separation of the amplitude and phase of the complex wave function in Schrodinger's equation. The approach leads to conservation laws for an equivalent "gas continuum". The Lagrangian [1] representation corresponds to following the particles of the fluid continuum, i. e. calculating "quantum trajectories". The Eulerian [2] representation on the other hand, amounts to observing the dynamics of the gas continuum at the points of a fixed coordinate frame. The combination of several factors leads to a most encouraging computational efficiency. QFD enables the numerical analysis to deal with near monotonic amplitude and phase functions. The Lagrangian description concentrates the computation effort to regions of highest probability as an optimal adaptive grid. The Eulerian representation allows the study of multi-coordinate problems as a set of one-dimensional problems within an alternating direction methodology. An explicit time integrator limits the increase in computational effort with the number of discrete points to linear. Discretization of the space via local finite elements [1,2] and global radial functions [3] will be discussed. Applications include wave packets in four-dimensional quadratic potentials and two coordinate photo-dissociation problems for NOCl and NO2. [1] "Quantum fluid dynamics (QFD) in the Lagrangian representation with applications to photo-dissociation problems", F. Sales, A. Askar and H. A. Rabitz, J. Chem. Phys. 11, 2423 (1999) [2] "Multidimensional wave-packet dynamics within the fluid dynamical formulation of the Schrodinger equation", B. Dey, A. Askar and H. A. Rabitz, J. Chem. Phys. 109, 8770 (1998) [3] "Solution of the quantum fluid dynamics equations with radial basis function interpolation", Xu-Guang Hu, Tak-San Ho, H. A. Rabitz and A. Askar, Phys. Rev. E. 61, 5967 (2000)
NASA Astrophysics Data System (ADS)
Passler, Peter P.; Rode, Bernd M.
2015-10-01
Hydration properties of trivalent thulium and ytterbium ions in aqueous solution are investigated via quantum mechanical charge field molecular dynamics (QMCF-MD) simulations. The QMCF-MD formalism is a special type of QM/MM simulation, where the chemically most relevant part of the system - in this case the ion with its first and second hydration shells - is treated by quantum mechanics. The mean ionsbnd O distances and the average coordination numbers of the first hydration shells are compared with experimental EXAFS data. Mean ligand residence times, vibrational frequencies and force constants were evaluated to characterise the dynamics of the systems.
Quantum dynamics with strongly interacting Rydberg atoms
NASA Astrophysics Data System (ADS)
Qian, Jing; Zhou, Lu; Zhao, Xingdong; Zhang, Weiping; East China Normal University Collaboration; Henan Normal University Collaboration
2014-03-01
Rydberg atoms with high principal quantum number have exaggerated atomic properties, including strong dipole-dipole interactions, long radiative lifetimes and so on. These properties can provide intriguing routes to study attractive quantum many-body dynamics. In this talk, we present three research works with strongly interacting Rydberg atoms. We study quantum non-equilibrium phases of Rydberg atoms in cubic and triangular optical lattices and find exotic quantum phases such as uniform phase, antiferromagnetic phase, and oscillatory phase. In some parameter areas, bi-stability phase can be observable. Except that, in a triangle lattice, we also identify dynamical chaos effect in the strong-interaction limit. Besides, depending on the strong dipole-dipole interactions between Rydberg states, Rydberg blockade effect appears. In a more recent work, we find the effective two-atom-blockade spherical model can reveal anisotropic deformation and shrunken properties when the real number of atoms increases from two to three in few-tom systems. These results will all be discussed in the talk. We acknowledge support from NSFC No. 11104076 and the Specialized Research Fund for the Doctoral Program of Higher Education No.20110076120004.
Escher, Johanna Charlotte; Ankerhold, Joachim
2011-03-15
The dissipative quantum dynamics of a two-level system interacting with a structured reservoir consisting of a damped harmonic mode is investigated by means of the numerically exact path integral Monte Carlo method. This approach provides benchmark results in a broad range of parameter space, in particular, in those domains which are not accessible by approximate methods and alternative numerical schemes, that is, strong coupling between system and harmonic mode and from low to high temperatures. For low temperatures the numerical data are quantitatively in agreement with the noninteracting blip approximation only in the regimes of very weak and very strong coupling. It turns out that the entangled dynamics of the two-level system and the harmonic mode is relatively robust so that its signatures are observable up to relatively strong friction and high temperatures. Nonequilibrium initial preparations of the reservoir with respect to the initial state of the system give rise, for strong interactions, to a stepwise decay of the population, thus displaying coherent dynamics of the bath. The impact of an additional Ohmic bath coupled directly to the two-level system is studied as well, including the case where both reservoirs carry different temperatures.
Yamada, Atsushi; Kojima, Hidekazu; Okazaki, Susumu
2014-08-28
In order to investigate proton transfer reaction in solution, mixed quantum-classical molecular dynamics calculations have been carried out based on our previously proposed quantum equation of motion for the reacting system [A. Yamada and S. Okazaki, J. Chem. Phys. 128, 044507 (2008)]. Surface hopping method was applied to describe forces acting on the solvent classical degrees of freedom. In a series of our studies, quantum and solvent effects on the reaction dynamics in solutions have been analysed in detail. Here, we report our mixed quantum-classical molecular dynamics calculations for intramolecular proton transfer of malonaldehyde in water. Thermally activated proton transfer process, i.e., vibrational excitation in the reactant state followed by transition to the product state and vibrational relaxation in the product state, as well as tunneling reaction can be described by solving the equation of motion. Zero point energy is, of course, included, too. The quantum simulation in water has been compared with the fully classical one and the wave packet calculation in vacuum. The calculated quantum reaction rate in water was 0.70 ps{sup −1}, which is about 2.5 times faster than that in vacuum, 0.27 ps{sup −1}. This indicates that the solvent water accelerates the reaction. Further, the quantum calculation resulted in the reaction rate about 2 times faster than the fully classical calculation, which indicates that quantum effect enhances the reaction rate, too. Contribution from three reaction mechanisms, i.e., tunneling, thermal activation, and barrier vanishing reactions, is 33:46:21 in the mixed quantum-classical calculations. This clearly shows that the tunneling effect is important in the reaction.
Entropic Fluctuations of Quantum Dynamical Semigroups
NASA Astrophysics Data System (ADS)
Jakšić, V.; Pillet, C.-A.; Westrich, M.
2013-08-01
We study a class of finite dimensional quantum dynamical semigroups {e^{t{L}}}_{t≥0} whose generators {L} are sums of Lindbladians satisfying the detailed balance condition. Such semigroups arise in the weak coupling (van Hove) limit of Hamiltonian dynamical systems describing open quantum systems out of equilibrium. We prove a general entropic fluctuation theorem for this class of semigroups by relating the cumulant generating function of entropy transport to the spectrum of a family of deformations of the generator {{L}}. We show that, besides the celebrated Evans-Searles symmetry, this cumulant generating function also satisfies the translation symmetry recently discovered by Andrieux et al., and that in the linear regime near equilibrium these two symmetries yield Kubo's and Onsager's linear response relations.
Separability and dynamical symmetry of Quantum Dots
Zhang, P.-M.; Zou, L.-P.; Horvathy, P.A.; Gibbons, G.W.
2014-02-15
The separability and Runge–Lenz-type dynamical symmetry of the internal dynamics of certain two-electron Quantum Dots, found by Simonović et al. (2003), are traced back to that of the perturbed Kepler problem. A large class of axially symmetric perturbing potentials which allow for separation in parabolic coordinates can easily be found. Apart from the 2:1 anisotropic harmonic trapping potential considered in Simonović and Nazmitdinov (2013), they include a constant electric field parallel to the magnetic field (Stark effect), the ring-shaped Hartmann potential, etc. The harmonic case is studied in detail. -- Highlights: • The separability of Quantum Dots is derived from that of the perturbed Kepler problem. • Harmonic perturbation with 2:1 anisotropy is separable in parabolic coordinates. • The system has a conserved Runge–Lenz type quantity.
Geometry and dynamics of one-norm geometric quantum discord
NASA Astrophysics Data System (ADS)
Huang, Zhiming; Qiu, Daowen; Mateus, Paulo
2016-01-01
We investigate the geometry of one-norm geometric quantum discord and present a geometric interpretation of one-norm geometric quantum discord for a class of two-qubit states. It is found that one-norm geometric quantum discord has geometric behavior different from that described in Lang and Caves (Phys Rev Lett 105:150501, 2010), Li et al. (Phys Rev A 83:022321, 2011) and Yao et al. (Phys Lett A 376:358-364, 2012). We also compare the dynamics of the one-norm geometric quantum discord and other measures of quantum correlations under correlated noise. It is shown that different decoherent channels bring different influences to quantum correlations measured by concurrence, entropic quantum discord and geometric quantum discord, which depend on the memory parameter and decoherence parameter. We lay emphasis on the behaviors such as entanglement sudden death and sudden transition of quantum discord. Finally, we study the dynamical behavior of one-norm geometric quantum discord in one-dimensional anisotropic XXZ model by utilizing the quantum renormalization group method. It is shown that the one-norm geometric quantum discord demonstrates quantum phase transition through renormalization group approach.
Quantum Geometry and Quantum Dynamics at the Planck Scale
Bojowald, Martin
2009-12-15
Canonical quantum gravity provides insights into the quantum dynamics as well as quantum geometry of space-time by its implications for constraints. Loop quantum gravity in particular requires specific corrections due to its quantization procedure, which also results in a discrete picture of space. The corresponding changes compared to the classical behavior can most easily be analyzed in isotropic models, but perturbations around them are more involved. For one type of corrections, consistent equations have been found which shed light on the underlying space-time structure at the Planck scale: not just quantum dynamics but also the concept of space-time manifolds changes in quantum gravity. Effective line elements provide indications for possible relationships to other frameworks, such as non-commutative geometry.
Deterministic generation of multiparticle entanglement by quantum Zeno dynamics
NASA Astrophysics Data System (ADS)
Barontini, Giovanni; Hohmann, Leander; Haas, Florian; Estève, Jérôme; Reichel, Jakob
2015-09-01
Multiparticle entangled quantum states, a key resource in quantum-enhanced metrology and computing, are usually generated by coherent operations exclusively. However, unusual forms of quantum dynamics can be obtained when environment coupling is used as part of the state generation. In this work, we used quantum Zeno dynamics (QZD), based on nondestructive measurement with an optical microcavity, to deterministically generate different multiparticle entangled states in an ensemble of 36 qubit atoms in less than 5 microseconds. We characterized the resulting states by performing quantum tomography, yielding a time-resolved account of the entanglement generation. In addition, we studied the dependence of quantum states on measurement strength and quantified the depth of entanglement. Our results show that QZD is a versatile tool for fast and deterministic entanglement generation in quantum engineering applications.
Quantum dynamics study of singlet-triplet transitions in s-trans-1,3-butadiene
NASA Astrophysics Data System (ADS)
Nikoobakht, Behnam; Köppel, Horst
2016-05-01
The intersystem crossing dynamics of s-trans-1,3-butadiene in its lowest singlet and triplet states is studied theoretically, employing a fully quantal approach for the first time. The electronic states 21Ag, 11Bu, 13Bu and 13Ag, which interact vibronically and via the spin-orbit coupling are treated in the calculation, thus covering the lowest spin-forbidden electronic transitions. Up to five nuclear degrees of freedom, including out-of-plane dihedral angles are included in our investigation. The calculation of potential energy surfaces relies on the CASPT2 method, and the evaluation of spin-orbit coupling matrix elements using the full two-electron Breit-Pauli Hamiltonian is performed by utilizing the MRCI wavefunction. The latter dependence on the nuclear coordinates is included for the first time. An electronic population transfer on the sub-picosecond time scale due to intersystem crossing is obtained, a mechanism that can contribute to the singlet-triplet transitions in the electron energy loss spectrum of s-trans-1, 3-butadiene. It is found that the dependence of the spin-orbit coupling on the out-of-plane coordinates plays a dominant role in these singlet-triplet transitions. The amount of population transfer to the 13Ag and 13Bu states is roughly of the same order of magnitude.
Time-resolved magnetophotoluminescence studies of magnetic polaron dynamics in type-II quantum dots
NASA Astrophysics Data System (ADS)
Barman, B.; Oszwa?dowski, R.; Schweidenback, L.; Russ, A. H.; Pientka, J. M.; Tsai, Y.; Chou, W.-C.; Fan, W. C.; Murphy, J. R.; Cartwright, A. N.; Sellers, I. R.; Petukhov, A. G.; uti?, I.; McCombe, B. D.; Petrou, A.
2015-07-01
We used continuous wave photoluminescence (cw-PL) and time-resolved photoluminescence (TR-PL) spectroscopy to compare the properties of magnetic polarons (MP) in two related spatially indirect II-VI epitaxially grown quantum dot systems. In the ZnTe /(Zn ,Mn )Se system the holes are confined in the nonmagnetic ZnTe quantum dots (QDs), and the electrons reside in the magnetic (Zn,Mn)Se matrix. On the other hand, in the (Zn ,Mn )Te /ZnSe system, the holes are confined in the magnetic (Zn,Mn)Te QDs, while the electrons remain in the surrounding nonmagnetic ZnSe matrix. The magnetic polaron formation energies EMP in both systems were measured from the temporal redshift of the band-edge emission. The magnetic polaron exhibits distinct characteristics depending on the location of the Mn ions. In the ZnTe /(Zn ,Mn )Se system the magnetic polaron shows conventional behavior with EMP decreasing with increasing temperature T and increasing magnetic field B . In contrast, EMP in the (Zn ,Mn )Te /ZnSe system has unconventional dependence on temperature T and magnetic field B ; EMP is weakly dependent on T as well as on B . We discuss a possible origin for such a striking difference in the MP properties in two closely related QD systems.
Kim, Hyun Woo; Kelly, Aaron; Park, Jae Woo; Rhee, Young Min
2012-07-18
Although photosynthetic pigment-protein complexes are in noisy environments, recent experimental and theoretical results indicate that their excitation energy transfer (EET) can exhibit coherent characteristics for over hundreds of femtoseconds. Despite the almost universal observations of the coherence to some degree, questions still remain regarding the detailed role of the protein and the extent of high-temperature coherence. Here we adopt a theoretical method that incorporates an all-atom description of the photosynthetic complex within a semiclassical framework in order to study EET in the Fenna-Matthews-Olson complex. We observe that the vibrational modes of the chromophore tend to diminish the coherence at the ensemble level, yet much longer-lived coherences may be observed at the single-complex level. We also observe that coherent oscillations in the site populations also commence within tens of femtoseconds even when the system is initially prepared in a non-oscillatory stationary state. We show that the protein acts to maintain the electronic couplings among the system of embedded chromophores. We also investigate the extent to which the protein's electrostatic modulation that disperses the chromophore electronic energies may affect the coherence lifetime. Further, we observe that even though mutation-induced disruptions in the protein structure may change the coupling pattern, a relatively strong level of coupling and associated coherence in the dynamics still remain. Finally, we demonstrate that thermal fluctuations in the chromophore couplings induce some redundancy in the coherent energy-transfer pathway. Our results indicate that a description of both chromophore coupling strengths and their fluctuations is crucial to better understand coherent EET processes in photosynthetic systems. PMID:22708971
Tolosa, Santiago; Hidalgo, Antonio; Sansón, Jorge A
2016-02-01
The thermodynamics and kinetics of enzymatically assisted reactions of carbon acids were studied theoretically in this work. Quantum electronic (QE) structure calculations and steered molecular dynamics (SMD) simulations were carried out. Three 3-butenal tautomerization reactions that proceed from the β,γ-unsaturated reactant (R) to the α,β-unsaturated carbon acid product (P) and occur in two elementary steps through an intermediate (I) were studied, ignoring or including the surrounding aqueous medium in the calculations. The Gibbs free energies of activation of the R ⇆ I enolization and I ⇆ P ketonization steps were found to decrease considerably when residues simulating enzymes were introduced into these processes. Although the processes became slightly more favorable thermodynamically when the solution was included in the simulations, they became less favorable kinetically. The results from SMD simulations of these reactions were qualitatively consistent with the values we obtained using QE as well as those found by other authors in similar studies. Our simulations also allowed us to perform a detailed study of these reactions in solution. PMID:26815031
Quantum nonunital dynamics of spin-bath-assisted Fisher information
NASA Astrophysics Data System (ADS)
Hao, Xiang; Wu, Yinzhong
2016-04-01
The nonunital non-Markovian dynamics of qubits immersed in a spin bath is studied without any Markovian approximation. The environmental effects on the precisions of quantum parameter estimation are taken into account. The time-dependent transfer matrix and inhomogeneity vector are obtained for the description of the open dynamical process. The dynamical behaviour of one qubit coupled to a spin bath is geometrically described by the Bloch vector. It is found out that the nonunital non-Markovian effects can engender the improvement of the precision of quantum parameter estimation. This result contributes to the environment-assisted quantum information theory.
Mapping quantum state dynamics in spontaneous emission.
Naghiloo, M; Foroozani, N; Tan, D; Jadbabaie, A; Murch, K W
2016-01-01
The evolution of a quantum state undergoing radiative decay depends on how its emission is detected. If the emission is detected in the form of energy quanta, the evolution is characterized by a quantum jump to a lower energy state. In contrast, detection of the wave nature of the emitted radiation leads to different dynamics. Here, we investigate the diffusive dynamics of a superconducting artificial atom under continuous homodyne detection of its spontaneous emission. Using quantum state tomography, we characterize the correlation between the detected homodyne signal and the emitter's state, and map out the conditional back-action of homodyne measurement. By tracking the diffusive quantum trajectories of the state as it decays, we characterize selective stochastic excitation induced by the choice of measurement basis. Our results demonstrate dramatic differences from the quantum jump evolution associated with photodetection and highlight how continuous field detection can be harnessed to control quantum evolution. PMID:27167893
Mapping quantum state dynamics in spontaneous emission
Naghiloo, M.; Foroozani, N.; Tan, D.; Jadbabaie, A.; Murch, K. W.
2016-01-01
The evolution of a quantum state undergoing radiative decay depends on how its emission is detected. If the emission is detected in the form of energy quanta, the evolution is characterized by a quantum jump to a lower energy state. In contrast, detection of the wave nature of the emitted radiation leads to different dynamics. Here, we investigate the diffusive dynamics of a superconducting artificial atom under continuous homodyne detection of its spontaneous emission. Using quantum state tomography, we characterize the correlation between the detected homodyne signal and the emitter's state, and map out the conditional back-action of homodyne measurement. By tracking the diffusive quantum trajectories of the state as it decays, we characterize selective stochastic excitation induced by the choice of measurement basis. Our results demonstrate dramatic differences from the quantum jump evolution associated with photodetection and highlight how continuous field detection can be harnessed to control quantum evolution. PMID:27167893
Steering distillation processes through quantum Zeno dynamics
Militello, B.; Messina, A.; Nakazato, H.
2005-03-01
A quantum system in interaction with a repeatedly measured one undergoes a nonunitary time evolution and is pushed into a subspace substantially determined by the two-system coupling. The possibility of suitably modifying such an evolution through quantum Zeno dynamics (i.e., the generalized quantum Zeno effect) addressing the system toward an a priori decided target subspace is illustrated. Applications and their possible realizations in the context of trapped ions are also discussed.
Correa-Basurto, J; Bello, M; Rosales-Hernández, M C; Hernández-Rodríguez, M; Nicolás-Vázquez, I; Rojo-Domínguez, A; Trujillo-Ferrara, J G; Miranda, René; Flores-Sandoval, C A
2014-02-25
A set of 84 known N-aryl-monosubstituted derivatives (42 amides: series 1 and 2, and 42 imides: series 3 an 4, from maleic and succinic anhydrides, respectively) that display inhibitory activity toward both acetylcholinesterase and butyrylcholinesterase (ChEs) was considered for Quantitative structure-activity relationship (QSAR) studies. These QSAR studies employed docking data from both ChEs that were previously submitted to molecular dynamics (MD) simulations. Donepezil and galanthamine stereoisomers were included to analyze their quantum mechanics properties and for validating the docking procedure. Quantum parameters such as frontier orbital energies, dipole moment, molecular volume, atomic charges, bond length and reactivity parameters were measured, as well as partition coefficients, molar refractivity and polarizability were also analyzed. In order to evaluate the obtained equations, four compounds: 1a (4-oxo-4-(phenylamino)butanoic acid), 2a ((2Z)-4-oxo-4-(phenylamino)but-2-enoic acid), 3a (2-phenylcyclopentane-1,3-dione) and 4a (2-phenylcyclopent-4-ene-1,3-dione) were employed as independent data set, using only equations with r(m(test))²>0.5. It was observed that residual values gave low value in almost all series, excepting in series 1 for compounds 3a and 4a, and in series 4 for compounds 1a, 2a and 3a, giving a low value for 4a. Consequently, equations seems to be specific according to the structure of the evaluated compound, that means, series 1 fits better for compound 1a, series 3 or 4 fits better for compounds 3a or 4a. Same behavior was observed in the butyrylcholinesterase (BChE). Therefore, obtained equations in this QSAR study could be employed to calculate the inhibition constant (Ki) value for compounds having a similar structure as N-aryl derivatives described here. The QSAR study showed that bond lengths, molecular electrostatic potential and frontier orbital energies are important in both ChE targets. Docking studies revealed that despite the multiple conformations obtained through MD simulations on both ChEs, the ligand recognition properties were conserved. In fact, the complex formed between ChEs and the best N-aryl compound reproduced the binding mode experimentally reported, where the ligand was coupled into the choline-binding site and stabilized through π-π interactions with Trp82 or Trp86 for BChE and AChE, respectively, suggesting that this compound could be an efficient inhibitor and supporting our model. PMID:24321698
Quantum analysis applied to thermo field dynamics on dissipative systems
Hashizume, Yoichiro; Okamura, Soichiro; Suzuki, Masuo
2015-03-10
Thermo field dynamics is one of formulations useful to treat statistical mechanics in the scheme of field theory. In the present study, we discuss dissipative thermo field dynamics of quantum damped harmonic oscillators. To treat the effective renormalization of quantum dissipation, we use the Suzuki-Takano approximation. Finally, we derive a dissipative von Neumann equation in the Lindbrad form. In the present treatment, we can easily obtain the initial damping shown previously by Kubo.
Effective quantum dynamics of interacting systems with inhomogeneous coupling
Lopez, C. E.; Retamal, J. C.; Christ, H.; Solano, E.
2007-03-15
We study the quantum dynamics of a single mode (particle) interacting inhomogeneously with a large number of particles and introduce an effective approach to find the accessible Hilbert space, where the dynamics takes place. Two relevant examples are given: the inhomogeneous Tavis-Cummings model (e.g., N atomic qubits coupled to a single cavity mode, or to a motional mode in trapped ions) and the inhomogeneous coupling of an electron spin to N nuclear spins in a quantum dot.
Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories.
Gu, Bing; Garashchuk, Sophya
2016-05-19
Development of a general approach to construction of efficient high-dimensional bases is an outstanding challenge in quantum dynamics describing large amplitude motion of molecules and fragments. A number of approaches, proposed over the years, utilize Gaussian bases whose parameters are somehow-usually by propagating classical trajectories or by solving coupled variational equations-tailored to the shape of a wave function evolving in time. In this paper we define the time-dependent Gaussian bases through an ensemble of quantum or Bohmian trajectories, known to provide a very compact representation of a wave function due to conservation of the probability density associated with each trajectory. Though the exact numerical implementation of the quantum trajectory dynamics itself is, generally, impractical, the quantum trajectories can be obtained from the wave function expanded in a basis. The resulting trajectories are used to guide compact Gaussian bases, as illustrated on several model problems. PMID:26735750
Blancafort, Lluis; Gatti, Fabien; Meyer, Hans-Dieter
2011-10-07
The double bond photoisomerization of fulvene has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method. Fulvene is a test case to develop optical control strategies based on the knowledge of the excited state decay mechanism. The decay takes place on a time scale of several hundred femtoseconds, and the potential energy surface is centered around a conical intersection seam between the ground and excited state. The competition between unreactive decay and photoisomerization depends on the region of the seam accessed during the decay. The dynamics are carried out on a four-dimensional model surface, parametrized from complete active space self-consistent field calculations, that captures the main features of the seam (energy and locus of the seam and associated branching space vectors). Wave packet propagations initiated by single laser pulses of 5-25 fs duration and 1.85-4 eV excitation energy show the principal characteristics of the first 150 fs of the photodynamics. Initially, the excitation energy is transferred to a bond stretching mode that leads the wave packet to the seam, inducing the regeneration of the reactant. The photoisomerization starts after the vibrational energy has flowed from the bond stretching to the torsional mode. In our propagations, intramolecular energy redistribution (IVR) is accelerated for higher excess energies along the bond stretch mode. Thus, the competition between unreactive decay and isomerization depends on the rate of IVR between the bond stretch and torsion coordinates, which in turn depends on the excitation energy. These results set the ground for the development of future optical control strategies.
Open systems dynamics for propagating quantum fields
NASA Astrophysics Data System (ADS)
Baragiola, Ben Quinn
In this dissertation, I explore interactions between matter and propagating light. The electromagnetic field is modeled as a Markovian reservoir of quantum harmonic oscillators successively streaming past a quantum system. Each weak and fleeting interaction entangles the light and the system, and the light continues its course. In the context of quantum tomography or metrology one attempts, using measure- ments of the light, to extract information about the quantum state of the system. An inevitable consequence of these measurements is a disturbance of the system's quantum state. These ideas focus on the system and regard the light as ancillary. It serves its purpose as a probe or as a mechanism to generate interesting dynamics or system states but is eventually traced out, leaving the reduced quantum state of the system as the primary mathematical subject. What, then, when the state of light itself harbors intrinsic self-entanglement? One such set of states, those where a traveling wave packet is prepared with a defi- nite number of photons, is a focal point of this dissertation. These N-photon states are ideal candidates as couriers in quantum information processing device. In con- trast to quasi-classical states, such as coherent or thermal fields, N-photon states possess temporal mode entanglement, and local interactions in time have nonlocal consequences. The reduced state of a system probed by an N-photon state evolves in a non-Markovian way, and to describe its dynamics one is obliged to keep track of the field's evolution. I present a method to do this for an arbitrary quantum system using a set of coupled master equations. Many models set aside spatial degrees of freedom as an unnecessary complicating factor. By doing so the precision of predictions is limited. Consider a ensemble of cold, trapped atomic spins dispersively probed by a paraxial laser beam. Atom-light coupling across the ensemble is spatially inhomogeneous as is the radiation pattern of scattered light. To achieve strong entanglement between the atoms and photons, one must match the spatial mode of the collective radiation from the ensemble to the mode of the laser beam while minimizing the effects of decoherence due to optical pumping. In this dissertation, I present a three-dimensional model for a quantum light-matter interface for propagating quantum fields specifically equipped to address these issues. The reduced collective atomic state is described by a stochastic master equation that includes coherent collective scattering into paraxial modes, decoher- ence by local inhomogeneous diffuse scattering, and measurement backaction due to continuous observation of the light. As the light is measured, backaction transmutes atom-light entanglement into entanglement between the atoms of the ensemble. This formalism is used to study the impact of spatial modes in the squeezing of a collec- tive atomic spin wave via continuous measurement. The largest squeezing occurs precisely in parameter regimes with significant spatial inhomogeneities, far from the limit in which the interface is well approximated by a one-dimensional, homogeneous model.
Large nonadiabatic quantum molecular dynamics simulations on parallel computers
NASA Astrophysics Data System (ADS)
Shimojo, Fuyuki; Ohmura, Satoshi; Mou, Weiwei; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya
2013-01-01
We have implemented a quantum molecular dynamics simulation incorporating nonadiabatic electronic transitions on massively parallel computers to study photoexcitation dynamics of electrons and ions. The nonadiabatic quantum molecular dynamics (NAQMD) simulation is based on Casida's linear response time-dependent density functional theory to describe electronic excited states and Tully's fewest-switches surface hopping approach to describe nonadiabatic electron-ion dynamics. To enable large NAQMD simulations, a series of techniques are employed for efficiently calculating long-range exact exchange correction and excited-state forces. The simulation program is parallelized using hybrid spatial and band decomposition, and is tested for various materials.
Sun, Hui; Qiao, Baofu; Zhang, Dongju; Liu, Chengbu
2010-03-25
Density functional theory (DFT) calculations combined with molecular dynamic (MD) simulations have been performed to show in detail the structure characteristic of 1-butylpyridinium tetrafluoroborate ([BPy(+)][BF(4)(-)]), a representative of pyridinium-based ionic liquids (ILs). It is found that the relative stability for ion pair configurations is synergically determined by the electrostatic attractions and the H-bond interactions between the ions of opposite charge. [BPy(+)][BF(4)(-)] IL possesses strong long-range ordered structure with cations and anions alternately arranging. The spatial distributions of anions and cations around the given cations are clearly shown, and T-shaped orientation is indicated to play a key role in the interaction between two pyridine rings. DFT calculations and MD simulations uniformly suggest that the H-bonds of the fluorine atoms with the hydrogen atoms on the pyridine rings are stronger than those of the fluorine atoms with the butyl chain hydrogens. The present results can offer useful information for understanding the physicochemical properties of [BPy(+)][BF(4)(-)] IL and further designing new pyridinium-based ILs. PMID:20078103
Yesylevskyy, S; Cardey, Bruno; Kraszewski, S; Foley, Sarah; Enescu, Mironel; da Silva, Antônio M; Dos Santos, Hélio F; Ramseyer, Christophe
2015-10-01
Parameterization of molecular complexes containing a metallic compound, such as cisplatin, is challenging due to the unconventional coordination nature of the bonds which involve platinum atoms. In this work, we develop a new methodology of parameterization for such compounds based on quantum dynamics (QD) calculations. We show that the coordination bonds and angles are more flexible than in normal covalent compounds. The influence of explicit solvent is also shown to be crucial to determine the flexibility of cisplatin in quantum dynamics simulations. Two empirical topologies of cisplatin were produced by fitting its atomic fluctuations against QD in vacuum and QD with explicit first solvation shell of water molecules respectively. A third topology built in a standard way from the static optimized structure was used for comparison. The later one leads to an excessively rigid molecule and exhibits much smaller fluctuations of the bonds and angles than QD reveals. It is shown that accounting for the high flexibility of cisplatin molecule is needed for adequate description of its first hydration shell. MD simulations with flexible QD-based topology also reveal a significant decrease of the barrier of passive diffusion of cisplatin accross the model lipid bilayer. These results confirm that flexibility of organometallic compounds is an important feature to be considered in classical molecular dynamics topologies. Proposed methodology based on QD simulations provides a systematic way of building such topologies. PMID:26386959
Quantum limits to dynamical evolution
Giovannetti, Vittorio; Maccone, Lorenzo; Lloyd, Seth
2003-05-01
We establish the minimum time it takes for an initial state of mean energy E and energy spread {delta}E to move from its initial configuration by a predetermined amount. Distances in Hilbert space are estimated by the fidelity between the initial and final states. In this context, we study the role of entanglement among subsystems in speeding up the dynamics of a composite system.
Lo, Rabindranath; Chandar, Nellore Bhanu; Ghosh, Shibaji; Ganguly, Bishwajit
2016-04-22
A highly toxic nerve agent, tabun, can inhibit acetylcholinesterase (AChE) at cholinergic sites, which leads to serious cardiovascular complications, respiratory compromise and death. We have examined the structural features of the tabun-conjugated AChE complex with an oxime reactivator, Ortho-7, to provide a strategy for designing new and efficient reactivators. Mutation of mAChE within the choline binding site by Y337A and F338A and its interaction with Ortho-7 has been investigated using steered molecular dynamics (SMD) and quantum chemical methods. The overall study shows that after mutagenesis (Y337A), the reactivator can approach more freely towards the phosphorylated active site of serine without any significant steric hindrance in the presence of tabun compared to the wild type and double mutant. Furthermore, the poor binding of Ortho-7 with the peripheral residues of mAChE in the case of the single mutant compared to that of the wild-type and double mutant (Y337A/F338A) can contribute to better efficacy in the former case. Ortho-7 has formed a greater number of hydrogen bonds with the active site surrounding residues His447 and Phe295 in the case of the single mutant (Y337A), and that stabilizes the drug molecule for an effective reactivation process. The DFT M05-2X/6-31+G(d) level of theory shows that the binding energy of Ortho-7 with the single mutant (Y337A) is energetically more preferred (-19.8 kcal mol(-1)) than the wild-type (-8.1 kcal mol(-1)) and double mutant (Y337A/F338A) (-16.0 kcal mol(-1)). The study reveals that both the orientation of the oxime reactivator for nucleophilic attack and the stabilization of the reactivator at the active site would be crucial for the design of an efficient reactivator. PMID:26879641
Cavity-assisted dynamical quantum phase transition at bifurcation points
NASA Astrophysics Data System (ADS)
Tian, Lin
2016-04-01
Coupling a quantum many-body system to a cavity can create bifurcation points in its phase diagram, where the ground state makes sudden switchings between different phases. Here we study the dynamical quantum phase transition of a transverse field Ising model coupled to a cavity. We show that an infinitesimal quench of the cavity driving at the bifurcation points induces gradual evolution of the Ising model to pass across the quantum critical point and excites quasiparticles. Meanwhile, when the driving is slowly ramped through the bifurcation points, the adiabaticity of the evolution and the number of quasiparticle excitations are strongly affected by cavity-induced nonlinearity. Introducing and manipulating cavity-induced nonlinearity hence provide an effective approach to control the dynamics and the adiabaticity of adiabatic quantum processes. This model can be implemented with superconducting quantum circuits.
Dynamical Casimir effect and quantum cosmology
NASA Astrophysics Data System (ADS)
Brevik, I.; Milton, K. A.; Odintsov, S. D.; Osetrin, K. E.
2000-09-01
We apply the background field method and the effective action formalism to describe the four-dimensional dynamical Casimir effect. Our picture corresponds to the consideration of quantum cosmology for an expanding FRW universe (the boundary conditions act as a moving mirror) filled by a quantum massless GUT which is conformally invariant. We consider cases in which the static Casimir energy is attractive and repulsive. Inserting the simplest possible inertial term, we find, in the adiabatic (and semiclassical) approximation, the dynamical evolution of the scale factor and the dynamical Casimir stress analytically and numerically [for SU(2) super Yang-Mills theory]. Alternative kinetic energy terms are explored in the Appendix.
Quantum dynamics study of the isotopic effect on capture reactions: HD, D2+CH3
NASA Astrophysics Data System (ADS)
Wang, Dunyou
2003-01-01
Time-dependent wave-packet-propagation calculations are reported for the isotopic reactions, HD+CH3 and D2+CH3, in six degrees of freedom and for zero total angular momentum. Initial-state-selected reaction probabilities for different initial rotational-vibrational states are presented in this study. This study shows that excitations of the HD(D2) enhances the reactivities, whereas the excitations of the CH3 umbrella mode have the opposite effects. This is consistent with the reaction of H2+CH3. The comparison of these three isotopic reactions also shows the isotopic effects in the initial-state-selected reaction probabilities. The cumulative reaction probabilities (CRPs) are obtained by summing over initial-state-selected reaction probabilities. Theenergy-shift approximation to account for the contribution of degrees of freedom missing in the six dimensionality calculation is employed to obtain approximate full dimensional CRPs. The rate constant comparison shows the H2+CH3 reaction has the biggest reactivity, then HD+CH3, and D2+CH3 has the smallest.
Quantum Dynamics Study of the Isotopic Effect on Capture Reactions: HD, D2 + CH3
NASA Technical Reports Server (NTRS)
Wang, Dunyou; Kwak, Dochan (Technical Monitor)
2002-01-01
Time-dependent wave-packet-propagation calculations are reported for the isotopic reactions, HD + CH3 and D2 + CH3, in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probabilities for different initial rotational-vibrational states are presented in this study. This study shows that excitations of the HD(D2) enhances the reactivities; whereas the excitations of the CH3 umbrella mode have the opposite effects. This is consistent with the reaction of H2 + CH3. The comparison of these three isotopic reactions also shows the isotopic effects in the initial-state-selected reaction probabilities. The cumulative reaction probabilities (CRP) are obtained by summing over initial-state-selected reaction probabilities. The energy-shift approximation to account for the contribution of degrees of freedom missing in the six dimensionality calculation is employed to obtain approximate full-dimensional CRPs. The rate constant comparison shows H2 + CH3 reaction has the biggest reactivity, then HD + CH3, and D2 + CH3 has the smallest.
Quantum walk coherences on a dynamical percolation graph
Elster, Fabian; Barkhofen, Sonja; Nitsche, Thomas; Novotný, Jaroslav; Gábris, Aurél; Jex, Igor; Silberhorn, Christine
2015-01-01
Coherent evolution governs the behaviour of all quantum systems, but in nature it is often subjected to influence of a classical environment. For analysing quantum transport phenomena quantum walks emerge as suitable model systems. In particular, quantum walks on percolation structures constitute an attractive platform for studying open system dynamics of random media. Here, we present an implementation of quantum walks differing from the previous experiments by achieving dynamical control of the underlying graph structure. We demonstrate the evolution of an optical time-multiplexed quantum walk over six double steps, revealing the intricate interplay between the internal and external degrees of freedom. The observation of clear non-Markovian signatures in the coin space testifies the high coherence of the implementation and the extraordinary degree of control of all system parameters. Our work is the proof-of-principle experiment of a quantum walk on a dynamical percolation graph, paving the way towards complex simulation of quantum transport in random media. PMID:26311434
Silver, R.N.; Gubernatis, J.E.; Sivia, D.S. ); Jarrell, M. . Dept. of Physics)
1990-01-01
In this article we describe the results of a new method for calculating the dynamical properties of the Anderson model. QMC generates data about the Matsubara Green's functions in imaginary time. To obtain dynamical properties, one must analytically continue these data to real time. This is an extremely ill-posed inverse problem similar to the inversion of a Laplace transform from incomplete and noisy data. Our method is a general one, applicable to the calculation of dynamical properties from a wide variety of quantum simulations. We use Bayesian methods of statistical inference to determine the dynamical properties based on both the QMC data and any prior information we may have such as sum rules, symmetry, high frequency limits, etc. This provides a natural means of combining perturbation theory and numerical simulations in order to understand dynamical many-body problems. Specifically we use the well-established maximum entropy (ME) method for image reconstruction. We obtain the spectral density and transport coefficients over the entire range of model parameters accessible by QMC, with data having much larger statistical error than required by other proposed analytic continuation methods.
Pattern dynamics and spatiotemporal chaos in the quantum Zakharov equations.
Misra, A P; Shukla, P K
2009-05-01
The dynamical behavior of the nonlinear interaction of quantum Langmuir waves (QLWs) and quantum ion-acoustic waves (QIAWs) is studied in the one-dimensional quantum Zakharov equations. Numerical simulations of coupled QLWs and QIAWs reveal that many coherent solitary patterns can be excited and saturated via the modulational instability of unstable harmonic modes excited by a modulation wave number of monoenergetic QLWs. The evolution of such solitary patterns may undergo the states of spatially partial coherence (SPC), coexistence of temporal chaos and spatiotemporal chaos (STC), as well as STC. The SPC state is essentially due to ion-acoustic wave emission and due to quantum diffraction, while the STC is caused by the combined effects of SPC and quantum diffraction, as well as by collisions and fusions among patterns in stochastic motion. The energy in the system is strongly redistributed, which may switch on the onset of weak turbulence in dense quantum plasmas. PMID:19518570
The classical and quantum dynamics of molecular spins on graphene
NASA Astrophysics Data System (ADS)
Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo
2016-02-01
Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain’s threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices.
The classical and quantum dynamics of molecular spins on graphene.
Cervetti, Christian; Rettori, Angelo; Pini, Maria Gloria; Cornia, Andrea; Repollés, Ana; Luis, Fernando; Dressel, Martin; Rauschenbach, Stephan; Kern, Klaus; Burghard, Marko; Bogani, Lapo
2016-02-01
Controlling the dynamics of spins on surfaces is pivotal to the design of spintronic and quantum computing devices. Proposed schemes involve the interaction of spins with graphene to enable surface-state spintronics and electrical spin manipulation. However, the influence of the graphene environment on the spin systems has yet to be unravelled. Here we explore the spin-graphene interaction by studying the classical and quantum dynamics of molecular magnets on graphene. Whereas the static spin response remains unaltered, the quantum spin dynamics and associated selection rules are profoundly modulated. The couplings to graphene phonons, to other spins, and to Dirac fermions are quantified using a newly developed model. Coupling to Dirac electrons introduces a dominant quantum relaxation channel that, by driving the spins over Villain's threshold, gives rise to fully coherent, resonant spin tunnelling. Our findings provide fundamental insight into the interaction between spins and graphene, establishing the basis for electrical spin manipulation in graphene nanodevices. PMID:26641019
Fractional quantum mechanics on networks: Long-range dynamics and quantum transport.
Riascos, A P; Mateos, José L
2015-11-01
In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs. PMID:26651751
Fractional quantum mechanics on networks: Long-range dynamics and quantum transport
NASA Astrophysics Data System (ADS)
Riascos, A. P.; Mateos, José L.
2015-11-01
In this paper we study the quantum transport on networks with a temporal evolution governed by the fractional Schrödinger equation. We generalize the dynamics based on continuous-time quantum walks, with transitions to nearest neighbors on the network, to the fractional case that allows long-range displacements. By using the fractional Laplacian matrix of a network, we establish a formalism that combines a long-range dynamics with the quantum superposition of states; this general approach applies to any type of connected undirected networks, including regular, random, and complex networks, and can be implemented from the spectral properties of the Laplacian matrix. We study the fractional dynamics and its capacity to explore the network by means of the transition probability, the average probability of return, and global quantities that characterize the efficiency of this quantum process. As a particular case, we explore analytically these quantities for circulant networks such as rings, interacting cycles, and complete graphs.
Rota, R; Casulleras, J; Mazzanti, F; Boronat, J
2015-03-21
We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function. PMID:25796238
Rota, R.; Casulleras, J.; Mazzanti, F.; Boronat, J.
2015-03-21
We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.
Quantum theory of dynamic nuclear polarization in quantum dots
NASA Astrophysics Data System (ADS)
Economou, Sophia; Barnes, Edwin
2013-03-01
Nuclear spins play a major role in the dynamics of spin qubits in III-V semiconductor quantum dots. Although the hyperfine interaction between nuclear and electron (or hole) spins is typically viewed as the leading source of decoherence in these qubits, understanding how to experimentally control the nuclear spin polarization can not only ameliorate this problem, but in fact turn the nuclear spins into a valuable resource for quantum computing. Beyond extending decoherence times, control of this polarization can enable universal quantum computation as shown in singlet-triplet qubits and, in addition, offers the possibility of repurposing the nuclear spins into a robust quantum memory. In, we took a first step toward taking advantage of this resource by developing a general, fully quantum theory of non-unitary electron-nuclear spin dynamics with a periodic train of delta-function pulses as the external control driving the electron spin. Here, we extend this approach to other types of controls and further expand on the predictions and physical insights that emerge from the theory.
Quantum Simulation for Open-System Dynamics
NASA Astrophysics Data System (ADS)
Wang, Dong-Sheng; de Oliveira, Marcos Cesar; Berry, Dominic; Sanders, Barry
2013-03-01
Simulations are essential for predicting and explaining properties of physical and mathematical systems yet so far have been restricted to classical and closed quantum systems. Although forays have been made into open-system quantum simulation, the strict algorithmic aspect has not been explored yet is necessary to account fully for resource consumption to deliver bounded-error answers to computational questions. An open-system quantum simulator would encompass classical and closed-system simulation and also solve outstanding problems concerning, e.g. dynamical phase transitions in non-equilibrium systems, establishing long-range order via dissipation, verifying the simulatability of open-system dynamics on a quantum Turing machine. We construct an efficient autonomous algorithm for designing an efficient quantum circuit to simulate many-body open-system dynamics described by a local Hamiltonian plus decoherence due to separate baths for each particle. The execution time and number of gates for the quantum simulator both scale polynomially with the system size. DSW funded by USARO. MCO funded by AITF and Brazilian agencies CNPq and FAPESP through Instituto Nacional de Ciencia e Tecnologia-Informacao Quantica (INCT-IQ). DWB funded by ARC Future Fellowship (FT100100761). BCS funded by AITF, CIFAR, NSERC and USARO.
Origin of Dynamical Quantum Non-locality
NASA Astrophysics Data System (ADS)
Pachon, Cesar E.; Pachon, Leonardo A.
2014-03-01
Non-locality is one of the hallmarks of quantum mechanics and is responsible for paradigmatic features such as entanglement and the Aharonov-Bohm effect. Non-locality comes in two ``flavours'': a kinematic non-locality- arising from the structure of the Hilbert space- and a dynamical non-locality- arising from the quantum equations of motion-. Kinematic non-locality is unable to induce any change in the probability distributions, so that the ``action-at-a-distance'' cannot manifest. Conversely, dynamical non-locality does create explicit changes in probability, though in a ``causality-preserving'' manner. The origin of non-locality of quantum measurements and its relations to the fundamental postulates of quantum mechanics, such as the uncertainty principle, have been only recently elucidated. Here we trace the origin of dynamical non-locality to the superposition principle. This relation allows us to establish and identify how the uncertainty and the superposition principles determine the non-local character of the outcome of a quantum measurement. Being based on group theoretical and path integral formulations, our formulation admits immediate generalizations and extensions to to, e.g., quantum field theory. This work was supported by the Departamento Administrativo de Ciencia, Tecnologia e Innovacion -COLCIENCIAS- of Colombia under the grant number 111556934912.
General relation between quantum ergodicity and fidelity of quantum dynamics.
Prosen, Tomaz
2002-03-01
A general relation is derived, which expresses the fidelity of quantum dynamics, measuring the stability of time evolution to small static variation in the Hamiltonian, in terms of ergodicity of an observable generating the perturbation as defined by its time correlation function. Fidelity for ergodic dynamics is predicted to decay exponentially on time scale proportional to delta(-2), delta approximately strength of perturbation, whereas faster, typically Gaussian decay on shorter time scale proportional delta(-1) is predicted for integrable, or generally nonergodic dynamics. This result needs the perturbation delta to be sufficiently small such that the fidelity decay time scale is larger than any (quantum) relaxation time, e.g., mixing time for mixing dynamics, or averaging time for nonergodic dynamics (or Ehrenfest time for wave packets in systems with chaotic classical limit). Our surprising predictions are demonstrated in a quantum Ising spin-(1/2) chain periodically kicked with a tilted magnetic field where we find finite parameter-space regions of nonergodic and nonintegrable motion in the thermodynamic limit. PMID:11909213
Stochastic solution to quantum dynamics
NASA Technical Reports Server (NTRS)
John, Sarah; Wilson, John W.
1994-01-01
The quantum Liouville equation in the Wigner representation is solved numerically by using Monte Carlo methods. For incremental time steps, the propagation is implemented as a classical evolution in phase space modified by a quantum correction. The correction, which is a momentum jump function, is simulated in the quasi-classical approximation via a stochastic process. The technique, which is developed and validated in two- and three- dimensional momentum space, extends an earlier one-dimensional work. Also, by developing a new algorithm, the application to bound state motion in an anharmonic quartic potential shows better agreement with exact solutions in two-dimensional phase space.
Finite Temperature Dynamics Near Quantum Phase Transitions
NASA Astrophysics Data System (ADS)
Sachdev, Subir
2002-12-01
We review the non-zero temperature relaxational dynamics of quantum systems near a zero temperature, second-order phase transition. We begin with the quantum Ising chain, for which universal and exact results for the relaxation rates can be obtained in all the distinct limiting regimes of the phase diagram. Next, we describe the crossovers in the electron spectral function near a transition involving a change in the pairing symmetry of BCS superconductors in two dimensions. Finally, we consider dynamic spin models which may provide a mean-field description of magnetic ordering transitions in the heavy fermion compounds.
No-Signaling Condition and Quantum Dynamics
NASA Astrophysics Data System (ADS)
Simon, Christoph; Bužek, Vladimír; Gisin, Nicolas
2001-10-01
We show that the basic dynamical rules of quantum physics can be derived from its static properties and the condition that superluminal communication is forbidden. More precisely, the fact that the dynamics has to be described by linear completely positive maps on density matrices is derived from the following assumptions: (1) physical states are described by rays in a Hilbert space, (2) probabilities for measurement outcomes at any given time are calculated according to the usual trace rule, and (3) superluminal communication is excluded. This result also constrains possible nonlinear modifications of quantum physics.
No-signaling condition and quantum dynamics.
Simon, C; Buzek, V; Gisin, N
2001-10-22
We show that the basic dynamical rules of quantum physics can be derived from its static properties and the condition that superluminal communication is forbidden. More precisely, the fact that the dynamics has to be described by linear completely positive maps on density matrices is derived from the following assumptions: (1) physical states are described by rays in a Hilbert space, (2) probabilities for measurement outcomes at any given time are calculated according to the usual trace rule, and (3) superluminal communication is excluded. This result also constrains possible nonlinear modifications of quantum physics. PMID:11690257
Dardi, P.S.
1984-11-01
Within the very broad field of molecular dynamics, we have concentrated on two simple yet important systems. The systems are simple enough so that they are adequately described with a single Born-Oppenheimer potential energy surface and that the dynamics can be calculated accurately. They are important because they give insight into solving more complicated systems. First we discuss H + H/sub 2/ reactive scattering. We present an exact formalism for atom-diatom reactive scattering which avoids the problem of finding a coordinate system appropriate for both reactants and products. We present computational results for collinear H + H/sub 2/ reactive scattering which agree very well with previous calculations. We also present a coupled channel distorted wave Born approximation for atom-diatom reactive scattering which we show is a first order approximation to our exact formalism. We present coupled channel DWBA results for three dimensional H + H/sub 2/ reactive scattering. The second system is an isolated HF molecule in an intense laser field. Using classical trajectories and quantum dynamics, we look at energy absorbed and transition probabilities as a function of the laser pulse time and also averaged over the pulse time. Calculations are performed for both rotating and nonrotating HF. We examine one and two photon absorption about the fundamental frequency, multiphoton absorption, and overtone absorption. 127 references, 31 figures, 12 tables.
Nuclear quantum dynamics in dense hydrogen
Kang, Dongdong; Sun, Huayang; Dai, Jiayu; Chen, Wenbo; Zhao, Zengxiu; Hou, Yong; Zeng, Jiaolong; Yuan, Jianmin
2014-01-01
Nuclear dynamics in dense hydrogen, which is determined by the key physics of large-angle scattering or many-body collisions between particles, is crucial for the dynamics of planet's evolution and hydrodynamical processes in inertial confinement confusion. Here, using improved ab initio path-integral molecular dynamics simulations, we investigated the nuclear quantum dynamics regarding transport behaviors of dense hydrogen up to the temperatures of 1 eV. With the inclusion of nuclear quantum effects (NQEs), the ionic diffusions are largely higher than the classical treatment by the magnitude from 20% to 146% as the temperature is decreased from 1 eV to 0.3 eV at 10 g/cm3, meanwhile, electrical and thermal conductivities are significantly lowered. In particular, the ionic diffusion is found much larger than that without NQEs even when both the ionic distributions are the same at 1 eV. The significant quantum delocalization of ions introduces remarkably different scattering cross section between protons compared with classical particle treatments, which explains the large difference of transport properties induced by NQEs. The Stokes-Einstein relation, Wiedemann-Franz law, and isotope effects are re-examined, showing different behaviors in nuclear quantum dynamics. PMID:24968754
Nuclear quantum dynamics in dense hydrogen
NASA Astrophysics Data System (ADS)
Kang, Dongdong; Sun, Huayang; Dai, Jiayu; Chen, Wenbo; Zhao, Zengxiu; Hou, Yong; Zeng, Jiaolong; Yuan, Jianmin
2014-06-01
Nuclear dynamics in dense hydrogen, which is determined by the key physics of large-angle scattering or many-body collisions between particles, is crucial for the dynamics of planet's evolution and hydrodynamical processes in inertial confinement confusion. Here, using improved ab initio path-integral molecular dynamics simulations, we investigated the nuclear quantum dynamics regarding transport behaviors of dense hydrogen up to the temperatures of 1 eV. With the inclusion of nuclear quantum effects (NQEs), the ionic diffusions are largely higher than the classical treatment by the magnitude from 20% to 146% as the temperature is decreased from 1 eV to 0.3 eV at 10 g/cm3, meanwhile, electrical and thermal conductivities are significantly lowered. In particular, the ionic diffusion is found much larger than that without NQEs even when both the ionic distributions are the same at 1 eV. The significant quantum delocalization of ions introduces remarkably different scattering cross section between protons compared with classical particle treatments, which explains the large difference of transport properties induced by NQEs. The Stokes-Einstein relation, Wiedemann-Franz law, and isotope effects are re-examined, showing different behaviors in nuclear quantum dynamics.
NASA Astrophysics Data System (ADS)
Ko, Hsin-Yu; Distasio, Robert A., Jr.; Santra, Biswajit; Car, Roberto
Molecular crystal structure prediction has posed a substantial challenge to first-principles methods and requires sophisticated electronic structure methods to determine the stabilities of nearly degenerate polymorphs. In this work, we demonstrate that the anharmonicity from van der Waals interactions is relevant to the finite-temperature structures of pyridine and pyridine-like molecular crystals. Using such an approach, we find that the equilibrium structures are well captured with classical ab initio molecular dynamics (AIMD), despite the presence of light atoms such as hydrogen. Employing path integral AIMD simulations, we demonstrate that the success of classical AIMD results from a separation of nuclear quantum effects between the intermolecular and intramolecular degrees of freedom. In this separation, the quasiclassical and anharmonic intermolecular degrees of freedom determine the equilibrium structure, while the quantum and harmonic intramolecular degrees of freedom are averaging to the correct intramolecular structure. This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.
Geometric origin of dynamically induced freezing of quantum evolution
Matos-Abiague, A.; Berakdar, J.
2006-02-15
The phenomenon of dynamical, field-induced freezing of quantum evolution is discussed. It occurs when a time-dependent state is dynamically driven in such a way that the evolution of the corresponding wave function is effectively localized within a small region in the projective Hilbert space. As a consequence, the dynamics of the system is frozen and the expectation values of all physical observables hardly change with time. Necessary and sufficient conditions for inducing dynamical freezing are inferred from a general analysis of the geometry of quantum evolution. The relevance of the dynamical freezing for a sustainable in time, dynamical control is discussed and exemplified by a study of the coherent control of the kicked rotor motion.
Structure and dynamics of acrolein in 1,3(π,π *) excited electronic states: A quantum-chemical study
NASA Astrophysics Data System (ADS)
Bokareva, O. S.; Bataev, V. A.; Pupyshev, V. I.; Godunov, I. A.
2009-08-01
The geometrical structure, conformer energy differences, and conformational and vibrational dynamics of acrolein in 1,3(π,π *) electronic states were investigated using a number of single- and multi-reference quantum-chemical methods. Peculiarities of acrolein in the 1(π,π *) state were described with both conformers being significantly non-planar. A Valence Focal-Point Analysis of the conformer energy difference in the 3(π,π *) state was performed. The coupling of the internal rotation about C sbnd C and C dbnd C bonds with large amplitude molecular motions, such as non-planar distortions of carbonyl, methylene, and methyne fragments was also investigated. The corresponding two-dimensional PES sections were constructed.
Colognesi, Daniele; Celli, Milva; Ulivi, Lorenzo; Powers, Anna; Xu, Minzhong; Bačić, Zlatko
2014-10-07
We report inelastic neutron scattering (INS) measurements on molecular hydrogen deuteride (HD) trapped in binary cubic (sII) and hexagonal (sH) clathrate hydrates, performed at low temperature using two different neutron spectrometers in order to probe both energy and momentum transfer. The INS spectra of binary clathrate samples exhibit a rich structure containing sharp bands arising from both the rotational transitions and the rattling modes of the guest molecule. For the clathrates with sII structure, there is a very good agreement with the rigorous fully quantum simulations which account for the subtle effects of the anisotropy, angular and radial, of the host cage on the HD microscopic dynamics. The sH clathrate sample presents a much greater challenge, due to the uncertainties regarding the crystal structure, which is known only for similar crystals with different promoter, but nor for HD (or H{sub 2}) plus methyl tert-butyl ether (MTBE-d12)
Colognesi, Daniele; Powers, Anna; Celli, Milva; Xu, Minzhong; Bačić, Zlatko; Ulivi, Lorenzo
2014-10-01
We report inelastic neutron scattering (INS) measurements on molecular hydrogen deuteride (HD) trapped in binary cubic (sII) and hexagonal (sH) clathrate hydrates, performed at low temperature using two different neutron spectrometers in order to probe both energy and momentum transfer. The INS spectra of binary clathrate samples exhibit a rich structure containing sharp bands arising from both the rotational transitions and the rattling modes of the guest molecule. For the clathrates with sII structure, there is a very good agreement with the rigorous fully quantum simulations which account for the subtle effects of the anisotropy, angular and radial, of the host cage on the HD microscopic dynamics. The sH clathrate sample presents a much greater challenge, due to the uncertainties regarding the crystal structure, which is known only for similar crystals with different promoter, but nor for HD (or H2) plus methyl tert-butyl ether (MTBE-d12). PMID:25296815
NASA Astrophysics Data System (ADS)
Ou, Li; Li, Zhuxia; Wu, Xizhen; Tian, Junlong; Sun, Weili
2009-12-01
The recent GSI data for proton-induced spallation reactions by using inverse kinematics are analyzed by the improved quantum molecular dynamics model (ImQMD05) merged with the generalized evaporation model (GEM2) and GEMINI model. We find that the model of ImQMD05+GEM2 reproduces the experimental data of mass and charge distributions for proton-induced spallation reactions on heavy targets (208Pb, 238U and 197Au) well and the model of ImQMD05+GEMINI reproduces the ones on light targets (56Fe) well. The experimental data for double differential cross sections of emitted neutrons and protons in intermediate energy proton-induced spallation reactions can also be reproduced well with the same models and this shows that they are not very sensitive to the merged statistical model.
Phase space representation of quantum dynamics
Polkovnikov, Anatoli
2010-08-15
We discuss a phase space representation of quantum dynamics of systems with many degrees of freedom. This representation is based on a perturbative expansion in quantum fluctuations around one of the classical limits. We explicitly analyze expansions around three such limits: (i) corpuscular or Newtonian limit in the coordinate-momentum representation, (ii) wave or Gross-Pitaevskii limit for interacting bosons in the coherent state representation, and (iii) Bloch limit for the spin systems. We discuss both the semiclassical (truncated Wigner) approximation and further quantum corrections appearing in the form of either stochastic quantum jumps along the classical trajectories or the nonlinear response to such jumps. We also discuss how quantum jumps naturally emerge in the analysis of non-equal time correlation functions. This representation of quantum dynamics is closely related to the phase space methods based on the Wigner-Weyl quantization and to the Keldysh technique. We show how such concepts as the Wigner function, Weyl symbol, Moyal product, Bopp operators, and others automatically emerge from the Feynmann's path integral representation of the evolution in the Heisenberg representation. We illustrate the applicability of this expansion with various examples mostly in the context of cold atom systems including sine-Gordon model, one- and two-dimensional Bose-Hubbard model, Dicke model and others.
Coherent spin transport through dynamic quantum dots.
Stotz, James A H; Hey, Rudolf; Santos, Paulo V; Ploog, Klaus H
2005-08-01
Spin transport and manipulation in semiconductors have been studied intensively with the ultimate goal of realizing spintronic devices. Previous work in GaAs has focused on controlling the carrier density, crystallographic orientation and dimensionality to limit the electron spin decoherence and allow transport over long distances. Here, we introduce a new method for the coherent transport of spin-polarized electronic wave packets using dynamic quantum dots (DQDs) created by the piezoelectric field of coherent acoustic phonons. Photogenerated spin carriers transported by the DQDs in undoped GaAs (001) quantum wells exhibit a spin coherence length exceeding 100 microm, which is attributed to the simultaneous control of the carrier density and the dimensionality by the DQDs during transport. In the absence of an applied magnetic field, we observe the precession of the electron spin induced by the internal magnetic field associated with the spin splitting of the conduction band (Dresselhaus term). The coherent manipulation of the precession frequency is also achieved by applying an external magnetic field. PMID:16041380
Dynamic Quantum Phase Transitions in Holographic Superconductors
NASA Astrophysics Data System (ADS)
Park, Moon Jip; Gilbert, Matthew
A non-equilibrium quench that crosses a quantum critical point is known to exhibit distinct behavior from trivial quench. This is readily apparent via examination of the Loschmidt echo that contains the Yang-Lee (YL) zeros in the non-equilibrium quench within the vanishing returning rate of ground state when the quantum critical point is crossed. While previous studies on the dynamical quenches are restricted within non-interacting systems, we use of the Loschmidt echo to understand quenches within strongly interacting conformal field theories using holographic mapping. We show that the free energy of the gravitational dual possesses YL zeros at the superconducting critical temperature. We argue that, on the gravitational side, the presence of YL zeros implies that the free energy is invariant under a set of discrete deformations of the metric characterized by the time at which the returning rate vanishes. We illustrate these ideas using a holographic superconductor constructed via the coupling of AdS gravity with a Maxwell field and charged scalar.
Quantum Zeno dynamics of a Rydberg atom
NASA Astrophysics Data System (ADS)
Gleyzes, Sebastien; Signoles, Adrien; Facon, Adrien; Grosso, Dorian; Dotsenko, Igor; Haroche, Serge; Raimond, Jean Michel; Brune, Michel
2014-05-01
The back-action of a quantum measurement can completely modify the evolution of a quantum system. A famous example is the quantum Zeno effect. However, if the eigenspace corresponding to the result of the measurement is degenerated, the evolution of system is no longer freezed, but the dynamics is confined inside the eigenspace. This is the Quantum Zeno Dynamics (QZD). We have experimentally implemented QZD in the Stark manifold of a Rydberg atom. Under the effect of a sigma + radio-frequency field, our atom initially in the circular state behaves as a J = 25 spin, which rotates between the north pole and the south pole of a generalized Bloch sphere. By repeatedly asking the system ``have you crossed a given latitude?'', we can confine the evolution of the spin to the polar cap of the Bloch sphere. We have recorded the population of the different m sublevels as a function of the RF drive duration to see that the dynamics of the atom is confined in the first states of the spin ladder. We have measured the Q function of the spin for different interaction times, and clearly seen the phase space distribution disappearing from one side of the LL and reappearing on the other, while being transiently in a superposition of two spin coherent states with different phases. To demonstrate the quantum coherence of this superposition, we have reconstructed the full density matrix of the atom at this time.
Combining dynamical decoupling with fault-tolerant quantum computation
Ng, Hui Khoon; Preskill, John; Lidar, Daniel A.
2011-07-15
We study how dynamical decoupling (DD) pulse sequences can improve the reliability of quantum computers. We prove upper bounds on the accuracy of DD-protected quantum gates and derive sufficient conditions for DD-protected gates to outperform unprotected gates. Under suitable conditions, fault-tolerant quantum circuits constructed from DD-protected gates can tolerate stronger noise and have a lower overhead cost than fault-tolerant circuits constructed from unprotected gates. Our accuracy estimates depend on the dynamics of the bath that couples to the quantum computer and can be expressed either in terms of the operator norm of the bath's Hamiltonian or in terms of the power spectrum of bath correlations; we explain in particular how the performance of recursively generated concatenated pulse sequences can be analyzed from either viewpoint. Our results apply to Hamiltonian noise models with limited spatial correlations.
Quantum simulation of the dynamical Casimir effect with trapped ions
NASA Astrophysics Data System (ADS)
Trautmann, N.; Hauke, P.
2016-04-01
Quantum vacuum fluctuations are a direct manifestation of Heisenberg’s uncertainty principle. The dynamical Casimir effect (DCE) allows for the observation of these vacuum fluctuations by turning them into real, observable photons. However, the observation of this effect in a cavity QED experiment would require the rapid variation of the length of a cavity with relativistic velocities, a daunting challenge. Here, we propose a quantum simulation of the DCE using an ion chain confined in a segmented ion trap. We derive a discrete model that enables us to map the dynamics of the multimode radiation field inside a variable-length cavity to radial phonons of the ion crystal. We perform a numerical study comparing the ion-chain quantum simulation under realistic experimental parameters to an ideal Fabry–Perot cavity, demonstrating the viability of the mapping. The proposed quantum simulator, therefore, allows for probing the photon (respectively phonon) production caused by the DCE on the single photon level.
Fractal dynamics in chaotic quantum transport.
Kotimäki, V; Räsänen, E; Hennig, H; Heller, E J
2013-08-01
Despite several experiments on chaotic quantum transport in two-dimensional systems such as semiconductor quantum dots, corresponding quantum simulations within a real-space model have been out of reach so far. Here we carry out quantum transport calculations in real space and real time for a two-dimensional stadium cavity that shows chaotic dynamics. By applying a large set of magnetic fields we obtain a complete picture of magnetoconductance that indicates fractal scaling. In the calculations of the fractality we use detrended fluctuation analysis-a widely used method in time-series analysis-and show its usefulness in the interpretation of the conductance curves. Comparison with a standard method to extract the fractal dimension leads to consistent results that in turn qualitatively agree with the previous experimental data. PMID:24032907
Investigating non-Markovian dynamics of quantum open systems
NASA Astrophysics Data System (ADS)
Chen, Yusui
Quantum open system coupled to a non-Markovian environment has recently attracted widespread interest for its important applications in quantum information processing and quantum dissipative systems. New phenomena induced by the non-Markovian environment have been discovered in variety of research areas ranging from quantum optics, quantum decoherence to condensed matter physics. However, the study of the non-Markovian quantum open system is known a difficult problem due to its technical complexity in deriving the fundamental equation of motion and elusive conceptual issues involving non-equilibrium dynamics for a strong coupled environment. The main purpose of this thesis is to introduce several new techniques of solving the quantum open systems including a systematic approach to dealing with non-Markovian master equations from a generic quantum-state diffusion (QSD) equation. In the first part of this thesis, we briefly introduce the non-Markovian quantum-state diffusion approach, and illustrate some pronounced non-Markovian quantum effects through numerical investigation on a cavity-QED model. Then we extend the non-Markovian QSD theory to an interesting model where the environment has a hierarchical structure, and find out the exact non-Markovian QSD equation of this model system. We observe the generation of quantum entanglement due to the interplay between the non-Markovian environment and the cavity. In the second part, we show an innovative method to obtain the exact non-Markovian master equations for a set of generic quantum open systems based on the corresponding non-Markovian QSD equations. Multiple-qubit systems and multilevel systems are discussed in details as two typical examples. Particularly, we derive the exact master equation for a model consisting of a three-level atom coupled to an optical cavity and controlled by an external laser field. Additionally, we discuss in more general context the mathematical similarity between the multiple-qubit systems and multilevel systems. Based on our systematic method, we also show how to solve different types of models. In the last part, we use Heisenberg equations of motion and quantum trajectory approach to obtain the exact master equation for a quantum harmonic oscillator chains coupled to two finite temperature environments. The derived exact non-Markovian master equation is useful for exploration of quantum transport and quantum coherence dynamics.
A review of sigma models for quantum chaotic dynamics
NASA Astrophysics Data System (ADS)
Altland, Alexander; Gnutzmann, Sven; Haake, Fritz; Micklitz, Tobias
2015-07-01
We review the construction of the supersymmetric sigma model for unitary maps, using the color-flavor transformation. We then illustrate applications by three case studies in quantum chaos. In two of these cases, general Floquet maps and quantum graphs, we show that universal spectral fluctuations arise provided the pertinent classical dynamics are fully chaotic (ergodic and with decay rates sufficiently gapped away from zero). In the third case, the kicked rotor, we show how the existence of arbitrarily long-lived modes of excitation (diffusion) precludes universal fluctuations and entails quantum localization.
A review of sigma models for quantum chaotic dynamics.
Altland, Alexander; Gnutzmann, Sven; Haake, Fritz; Micklitz, Tobias
2015-07-01
We review the construction of the supersymmetric sigma model for unitary maps, using the color-flavor transformation. We then illustrate applications by three case studies in quantum chaos. In two of these cases, general Floquet maps and quantum graphs, we show that universal spectral fluctuations arise provided the pertinent classical dynamics are fully chaotic (ergodic and with decay rates sufficiently gapped away from zero). In the third case, the kicked rotor, we show how the existence of arbitrarily long-lived modes of excitation (diffusion) precludes universal fluctuations and entails quantum localization. PMID:26181515
Quantum dynamics of plasmons in nanomaterials
NASA Astrophysics Data System (ADS)
Hieu Nguyen, Van; Nguyen, Bich Ha
2012-09-01
Newly emerging and being rapidly developed, plasmonics is a key prospective direction of research in nanoscience and nanotechnology. Numerous experimental works on a large variety of photonic processes in which the plasmons play substantial roles have been done, but there are only few theoretical works on these processes, and they are mainly phenomenological. In the present paper we propose an approach based on functional integral formalism, which would be able to be applied to the theoretical study of all physical processes with the participation of plasmons. After the presentation of the basics of functional integral technique, this technique is applied to the study of systems of interacting electrons in nanomaterials. The dynamical equation of plasmon is derived and quantum plasmonic field introduced. In the case of homogeneous and isotropic electron gas in three-dimensional space, this dynamical equation gives rise to the plasmon dispersion exactly coinciding with that derived from the conventional theories. However, the proposed calculation method, based on functional integral technique, can be effectively applied to the study of plasmons in nanostructures with complicated shapes, while the conventional theories are not able to be applied.
Dynamical initial conditions in quantum cosmology.
Bojowald, M
2001-09-17
Loop quantum cosmology is shown to provide both the dynamical law and initial conditions for the wave function of a universe by one discrete evolution equation. Accompanied by the condition that semiclassical behavior is obtained at large volume, a unique wave function is predicted. PMID:11580498
Efficient Quantum-State Estimation by Continuous Weak Measurement and Dynamical Control
Smith, Greg A.; Jessen, Poul S.; Silberfarb, Andrew; Deutsch, Ivan H.
2006-11-03
We demonstrate a fast, robust, and nondestructive protocol for quantum-state estimation based on continuous weak measurement in the presence of a controlled dynamical evolution. Our experiment uses optically probed atomic spins as a test bed and successfully reconstructs a range of trial states with fidelities of {approx}90%. The procedure holds promise as a practical diagnostic tool for the study of complex quantum dynamics, the testing of quantum hardware, and as a starting point for new types of quantum feedback control.
NASA Astrophysics Data System (ADS)
Costandy, Joseph; Michalis, Vasileios K.; Tsimpanogiannis, Ioannis N.; Stubos, Athanassios K.; Economou, Ioannis G.
2016-03-01
We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.
Instability of quantum equilibrium in Bohm's dynamics
Colin, Samuel; Valentini, Antony
2014-01-01
We consider Bohm's second-order dynamics for arbitrary initial conditions in phase space. In principle, Bohm's dynamics allows for ‘extended’ non-equilibrium, with initial momenta not equal to the gradient of phase of the wave function (as well as initial positions whose distribution departs from the Born rule). We show that extended non-equilibrium does not relax in general and is in fact unstable. This is in sharp contrast with de Broglie's first-order dynamics, for which non-standard momenta are not allowed and which shows an efficient relaxation to the Born rule for positions. On this basis, we argue that, while de Broglie's dynamics is a tenable physical theory, Bohm's dynamics is not. In a world governed by Bohm's dynamics, there would be no reason to expect to see an effective quantum theory today (even approximately), in contradiction with observation. PMID:25383020
NASA Astrophysics Data System (ADS)
Teixidor, Marc Moix; Varandas, António J. C.
2015-10-01
Time-independent quantum reactive scattering studies are performed for the X + O2 → OX + O reactions, where X = Mu, H, D and T are atomic hydrogen isotopes, using the accurate CHIPR potential energy surface (Varandas, 2013) and the popular ABC code. J-shifting thermal rate coefficients have been computed, thence extending our recently reported (Teixidor and Varandas, 2015) values for the reaction H (2 S) +O2 (3Σg-) → OH (2 Π) + O (3 P). The results are compared with each other and the best experimental and theoretical data available in the literature, with the effect of isotopic substitution on state-specific rate constants being highlighted.
Hydration dynamics in water clusters via quantum molecular dynamics simulations
Turi, László
2014-05-28
We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.
NASA Astrophysics Data System (ADS)
Marvian, Iman; Spekkens, Robert W.
2014-12-01
Finding the consequences of symmetry for open-system quantum dynamics is a problem with broad applications, including describing thermal relaxation, deriving quantum limits on the performance of amplifiers, and exploring quantum metrology in the presence of noise. The symmetry of the dynamics may reflect a symmetry of the fundamental laws of nature or a symmetry of a low-energy effective theory, or it may describe a practical restriction such as the lack of a reference frame. In this paper, we apply some tools of harmonic analysis together with ideas from quantum information theory to this problem. The central idea is to study the decomposition of quantum operations—in particular, states, measurements, and channels—into different modes, which we call modes of asymmetry. Under symmetric processing, a given mode of the input is mapped to the corresponding mode of the output, implying that one can only generate a given output if the input contains all of the necessary modes. By defining monotones that quantify the asymmetry in a particular mode, we also derive quantitative constraints on the resources of asymmetry that are required to simulate a given asymmetric operation. We present applications of our results for deriving bounds on the probability of success in nondeterministic state transitions, such as quantum amplification, and a simplified formalism for studying the degradation of quantum reference frames.
Song, Hongwei; Lee, Soo-Ying; Lu, Yunpeng; Guo, Hua
2015-12-17
Full-dimensional quantum dynamical calculations are carried out to study the mode specificity, bond selectivity, and isotopic branching ratio of the Cl + HOD reaction on an accurate global potential energy surface. Total reaction cross sections have been computed for several low-lying vibrational states of HOD. Our results confirm the experimental observed vibrationally promoted bond cleavage, in which the breaking of the OH(OD) bond is strongly enhanced by the OH(OD) excitation. These results are rationalized by the recently proposed sudden vector projection model. In addition, the OH/OD branching ratio as a function of energy is investigated and rationalized by a reorientation effect. PMID:26244377
Effective quantum dynamics of two Brownian particles
NASA Astrophysics Data System (ADS)
Duarte, O. S.; Caldeira, A. O.
2009-09-01
We use the system-plus-reservoir approach to study the quantum dynamics of a bipartite continuous variable system (two generic particles). We present an extension of the traditional model of a bath of oscillators which is capable of inducing an effective coupling between the two parts of the system depending on the choice made for the spectral density of the bath. The coupling is nonlinear in the system variables and an exponential dependence on these variables is imposed in order to guarantee the translational invariance of the model if the two particles are not subject to any external potential. The reduced density operator is obtained by the functional integral method. The dynamical susceptibility of the reservoir is modeled in order to introduce, besides a characteristic frequency, a characteristic length that determines if the effective interaction potential is strong enough to induce entanglement between the particles. Our model provides a criterion of distance for identifying in which cases a common environment can induce entanglement. Three regimes are found: the short distance regime, equivalent to a bilinear system-reservoir coupling, the long distance regime in which the particles act like coupled to independent reservoirs, and the intermediate regime suitable for the competition between decoherence and induced entanglement.
Avoiding irreversible dynamics in quantum systems
NASA Astrophysics Data System (ADS)
Karasik, Raisa Iosifovna
2009-10-01
Devices that exploit laws of quantum physics offer revolutionary advances in computation and communication. However, building such devices presents an enormous challenge, since it would require technologies that go far beyond current capabilities. One of the main obstacles to building a quantum computer and devices needed for quantum communication is decoherence or noise that originates from the interaction between a quantum system and its environment, and which leads to the destruction of the fragile quantum information. Encoding into decoherence-free subspaces (DFS) provides an important strategy for combating decoherence effects in quantum systems and constitutes the focus of my dissertation. The theory of DFS relies on the existence of certain symmetries in the decoherence process, which allow some states of a quantum system to be completely decoupled from the environment and thus to experience no decoherence. In this thesis I describe various approaches to DFS that are developed in the current literature. Although the general idea behind various approaches to DFS is the same, I show that different mathematical definitions of DFS actually have different physical meaning. I provide a rigorous definition of DFS for every approach, explaining its physical meaning and relation to other definitions. I also examine the theory of DFS for Markovian systems. These are systems for which the environment has no memory, i.e., any change in the environment affects the quantum system instantaneously. Examples of such systems include many systems in quantum optics that have been proposed for implementation of a quantum computer, such as atomic and molecular gases, trapped ions, and quantum dots. Here I develop a rigorous theory that provides necessary and sufficient conditions for the existence of DFS. This theory allows us to identify a special new class of DFS that was not known before. Under particular circumstances, dynamics of a quantum system can connive together with the interactions between the system and its environment in a special way to reduce decoherence. This property is used to discover new DFS that rely on rather counterintuitive phenomenon, which I call an "incoherent generation of coherences." I also provide examples of physical systems that support such states. These DFS can be used to suppress & coherence, but may not be sufficient for performing full quantum computation. I also explore the possibility of physically generating the DFS that are useful for quantum computation. For quantum computation we need to preserve at least two quantum states to encode the quantum analogue of classical bits. Here I aim to generate DFS in a system composed from a large collection of atoms or molecules and I need to determine how one should position atoms or molecules in 3D space so that the overall system possesses a DFS with at least two states (i.e., non-trivial DFS). I show that for many Markovian systems, non-trivial DFS can exist only when particles are located in exactly the same position in space. This, of course, is not possible in the real world. For these systems, I also show that states in DFS are states with infinite lifetime. However, for all practical applications we just need long-lived states. Thus in reality, we do just need to bring quantum particles close together to generate an imperfect DFS, i.e. a collection of long-lived states. This can be achieved, for example, for atoms within a single molecule.
Dynamical renormalization group approach to relaxation in quantum field theory
NASA Astrophysics Data System (ADS)
Boyanovsky, D.; de Vega, H. J.
2003-10-01
The real time evolution and relaxation of expectation values of quantum fields and of quantum states are computed as initial value problems by implementing the dynamical renormalization group (DRG). Linear response is invoked to set up the renormalized initial value problem to study the dynamics of the expectation value of quantum fields. The perturbative solution of the equations of motion for the field expectation values of quantum fields as well as the evolution of quantum states features secular terms, namely terms that grow in time and invalidate the perturbative expansion for late times. The DRG provides a consistent framework to resum these secular terms and yields a uniform asymptotic expansion at long times. Several relevant cases are studied in detail, including those of threshold infrared divergences which appear in gauge theories at finite temperature and lead to anomalous relaxation. In these cases the DRG is shown to provide a resummation akin to Bloch-Nordsieck but directly in real time and that goes beyond the scope of Bloch-Nordsieck and Dyson resummations. The nature of the resummation program is discussed in several examples. The DRG provides a framework that is consistent, systematic, and easy to implement to study the non-equilibrium relaxational dynamics directly in real time that does not rely on the concept of quasiparticle widths.
Information-theoretical meaning of quantum-dynamical entropy
NASA Astrophysics Data System (ADS)
Alicki, Robert
2002-11-01
The theories of noncommutative dynamical entropy and quantum symbolic dynamics for quantum-dynamical systems are analyzed from the point of view of quantum information theory. Using a general quantum-dynamical system as a communication channel, one can define different classical capacities depending on the character of resources applied for encoding and decoding procedures and on the type of information sources. It is shown that for Bernoulli sources, the entanglement-assisted classical capacity, which is the largest one, is bounded from above by the quantum-dynamical entropy defined in terms of operational partitions of unity. Stronger results are proved for the particular class of quantum-dynamical systems-quantum Bernoulli shifts. Different classical capacities are exactly computed and the entanglement-assisted one is equal to the dynamical entropy in this case.
Pang, Shan; Cheng, Ke; Yuan, Zhanqiang; Xu, Suyun; Cheng, Gang; Du, Zuliang
2014-05-19
The photoexcited electrons transfer dynamics of the CdS quantum dots (QDs) deposited in TiO{sub 2} nanowire array films are studied using surface photovoltage (SPV) and transient photovoltage (TPV) techniques. By comparing the SPV results with different thicknesses of QDs layers, we can separate the dynamic characteristics of photoexcited electrons injection and trapping. It is found that the TPV signals of photoexcited electrons trapped in the CdS QDs occur at timescales of about 2 × 10{sup −8} s, which is faster than that of the photoexcited electrons injected from CdS into TiO{sub 2}. More than 90 nm of the thickness of the CdS QDs layer will seriously affect the photoexcited electrons transfer and injection.
Su Shiquan; Sheehy, Daniel E.; Moreno, Juana; Jarrell, Mark
2010-05-15
We study the single-particle spectral function of resonantly interacting fermions in the unitary regime, as described by the three-dimensional attractive Hubbard model in the dilute limit. Our approach, based on the dynamical cluster approximation and the maximum entropy method, shows the emergence of a gap with decreasing temperature, as reported in recent cold-atom photoemission experiments, for coupling values that span the BEC-BCS crossover. By comparing the behavior of the spectral function to that of the imaginary time dynamical pairing susceptibility, we attribute the development of the gap to the formation of local bound atom pairs.
Costandy, Joseph; Michalis, Vasileios K; Tsimpanogiannis, Ioannis N; Stubos, Athanassios K; Economou, Ioannis G
2016-03-28
We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies. PMID:27036466
From Entropic Dynamics to Quantum Theory
Caticha, Ariel
2009-12-08
Non-relativistic quantum theory is derived from information codified into an appropriate statistical model. The basic assumption is that there is an irreducible uncertainty in the location of particles so that the configuration space is a statistical manifold. The dynamics then follows from a principle of inference, the method of Maximum Entropy. The concept of time is introduced as a convenient way to keep track of change. The resulting theory resembles both Nelson's stochastic mechanics and general relativity. The statistical manifold is a dynamical entity: its geometry determines the evolution of the probability distribution which, in its turn, reacts back and determines the evolution of the geometry. There is a new quantum version of the equivalence principle: 'osmotic' mass equals inertial mass. Mass and the phase of the wave function are explained as features of purely statistical origin.
Renormalization group approach to quantum Hamiltonian dynamics
NASA Astrophysics Data System (ADS)
Głazek, Stanisław D.
2015-03-01
Ken Wilson developed powerful renormalization group procedures for constructing effective theories and solving a broad class of difficult physical problems. His insights allowed him to later advance the Hamiltonian approach to quantum dynamics of particles and fields in the Minkowski space-time, motivated by QCD. The latter advances are described in this article, concluding with a remark on Ken's related interest in difficult systemic issues of society.
Spin dynamics and spin freezing at ferromagnetic quantum phase transitions
NASA Astrophysics Data System (ADS)
Schmakat, P.; Wagner, M.; Ritz, R.; Bauer, A.; Brando, M.; Deppe, M.; Duncan, W.; Duvinage, C.; Franz, C.; Geibel, C.; Grosche, F. M.; Hirschberger, M.; Hradil, K.; Meven, M.; Neubauer, A.; Schulz, M.; Senyshyn, A.; Süllow, S.; Pedersen, B.; Böni, P.; Pfleiderer, C.
2015-07-01
We report selected experimental results on the spin dynamics and spin freezing at ferromagnetic quantum phase transitions to illustrate some of the most prominent escape routes by which ferromagnetic quantum criticality is avoided in real materials. In the transition metal Heusler compound Fe2TiSn we observe evidence for incipient ferromagnetic quantum criticality. High pressure studies in MnSi reveal empirical evidence for a topological non-Fermi liquid state without quantum criticality. Single crystals of the hexagonal Laves phase compound Nb1- y Fe2+ y provide evidence of a ferromagnetic to spin density wave transition as a function of slight compositional changes. Last but not least, neutron depolarisation imaging in CePd1- x Rh x underscore evidence taken from the bulk properties of the formation of a Kondo cluster glass.
Zhang, Yu; Yam, ChiYung; Chen, GuanHua
2015-04-28
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon coupling is taken into account in the strong coupling regime, which validates the small polaron transformation. The corresponding equations of motion are developed, which are used to study the quantum interference effect and phonon-induced decoherence dynamics in molecular junctions. Numerical studies show clearly quantum interference effect of the transport electrons through two quasi-degenerate states with different couplings to the leads. We also found that the quantum interference can be suppressed by the electron-phonon interaction where the phase coherence is destroyed by phonon scattering. This indicates the importance of electron-phonon interaction in systems with prominent quantum interference effect. PMID:25933746
Zhang, Yu Chen, GuanHua; Yam, ChiYung
2015-04-28
A time-dependent inelastic electron transport theory for strong electron-phonon interaction is established via the equations of motion method combined with the small polaron transformation. In this work, the dissipation via electron-phonon coupling is taken into account in the strong coupling regime, which validates the small polaron transformation. The corresponding equations of motion are developed, which are used to study the quantum interference effect and phonon-induced decoherence dynamics in molecular junctions. Numerical studies show clearly quantum interference effect of the transport electrons through two quasi-degenerate states with different couplings to the leads. We also found that the quantum interference can be suppressed by the electron-phonon interaction where the phase coherence is destroyed by phonon scattering. This indicates the importance of electron-phonon interaction in systems with prominent quantum interference effect.
Entanglement Dynamics of Disordered Quantum XY Chains
NASA Astrophysics Data System (ADS)
Abdul-Rahman, Houssam; Nachtergaele, Bruno; Sims, Robert; Stolz, Günter
2016-05-01
We consider the dynamics of the quantum XY chain with disorder under the general assumption that the expectation of the eigenfunction correlator of the associated one-particle Hamiltonian satisfies a decay estimate typical of Anderson localization. We show that, starting from a broad class of product initial states, entanglement remains bounded for all times. For the XX chain, we also derive bounds on the particle transport which, in particular, show that the density profile of initial states that consist of fully occupied and empty intervals only have significant dynamics near the edges of those intervals, uniformly for all times.
Quantum dot potentials: Symanzik scaling, resurgent expansions, and quantum dynamics
Surzhykov, Andrey; Lubasch, Michael; Jentschura, Ulrich D.; Zinn-Justin, Jean
2006-11-15
This article is concerned with a special class of the ''double-well-like'' potentials that occur naturally in the analysis of finite quantum systems. Special attention is paid, in particular, to the so-called Fokker-Planck potential, which has a particular property: the perturbation series for the ground-state energy vanishes to all orders in the coupling parameter, but the actual ground-state energy is positive and dominated by instanton configurations of the form exp(-a/g), where a is the instanton action. The instanton effects are most naturally taken into account within the modified Bohr-Sommerfeld quantization conditions whose expansion leads to the generalized perturbative expansions (so-called resurgent expansions) for the energy eigenvalues of the Fokker-Planck potential. Until now, these resurgent expansions have been mainly applied for small values of coupling parameter g, while much less attention has been paid to the strong-coupling regime. In this contribution, we compare the energy values, obtained by directly resumming generalized Bohr-Sommerfeld quantization conditions, to the strong-coupling expansion, for which we determine the first few expansion coefficients in powers of g{sup -2/3}. Detailed calculations are performed for a wide range of coupling parameters g and indicate a considerable overlap between the regions of validity of the weak-coupling resurgent series and of the strong-coupling expansion. Apart from the analysis of the energy spectrum of the Fokker-Planck Hamiltonian, we also briefly discuss the computation of its eigenfunctions. These eigenfunctions may be utilized for the numerical integration of the (single-particle) time-dependent Schroedinger equation and, hence, for studying the dynamical evolution of the wave packets in the double-well-like potentials.
Matsubara, Toshiaki; Ito, Tomoyoshi
2016-05-01
The mechanism of the nucleophilic substitution at the Si atom, SiH3Cl + Cl*(-) → SiH3Cl* + Cl(-), is examined by both quantum mechanical (QM) and molecular dynamics (MD) methods. This reaction proceeds by two steps with the inversion or retention of the configuration passing through an intermediate with the trigonal bipyramid (TBP) structure, although the conventional SN2 reaction at the C atom proceeds by one step with the inversion of the configuration passing through a transition state with the TBP structure. We followed by the QM calculations all the possible paths of the substitution reaction that undergo the TBP intermediates with the cis and trans forms produced by the frontside and backside attacks of Cl(-). As a result, it was thought that TBPcis1 produced with a high probability is readily transformed to the energetically more stable TBPtrans. This fact was also shown by the MD simulations. In order to obtain more information concerning the trajectory of Cl(-) on the dissociation from TBPtrans, which we cannot clarify on the basis of the energy profile determined by the QM method, the MD simulations with and without the water solvent were conducted and analyzed in detail. The QM-MD simulations without the water solvent revealed that the dissociation of Cl(-) from TBPtrans occurs without passing through TBPcis1'. The ONIOM-MD simulations with the water solvent further suggested that the thermal fluctuation of the water solvent significantly affects the oscillation of the kinetic and potential energies of the substrate to facilitate the isomerization of the TBP intermediate from the cis form to the trans form and the subsequent dissociation of Cl(-) from TBPtrans. PMID:27046773
Quantum effects in unimolecular reaction dynamics
Gezelter, J.D.
1995-12-01
This work is primarily concerned with the development of models for the quantum dynamics of unimolecular isomerization and photodissociation reactions. We apply the rigorous quantum methodology of a Discrete Variable Representation (DVR) with Absorbing Boundary Conditions (ABC) to these models in an attempt to explain some very surprising results from a series of experiments on vibrationally excited ketene. Within the framework of these models, we are able to identify the experimental signatures of tunneling and dynamical resonances in the energy dependence of the rate of ketene isomerization. Additionally, we investigate the step-like features in the energy dependence of the rate of dissociation of triplet ketene to form {sup 3}B{sub 1} CH{sub 2} + {sup 1}{sigma}{sup +} CO that have been observed experimentally. These calculations provide a link between ab initio calculations of the potential energy surfaces and the experimentally observed dynamics on these surfaces. Additionally, we develop an approximate model for the partitioning of energy in the products of photodissociation reactions of large molecules with appreciable barriers to recombination. In simple bond cleavage reactions like CH{sub 3}COCl {yields} CH{sub 3}CO + Cl, the model does considerably better than other impulsive and statistical models in predicting the energy distribution in the products. We also investigate ways of correcting classical mechanics to include the important quantum mechanical aspects of zero-point energy. The method we investigate is found to introduce a number of undesirable dynamical artifacts including a reduction in the above-threshold rates for simple reactions, and a strong mixing of the chaotic and regular energy domains for some model problems. We conclude by discussing some of the directions for future research in the field of theoretical chemical dynamics.
Quantum Processes and Dynamic Networks in Physical and Biological Systems.
NASA Astrophysics Data System (ADS)
Dudziak, Martin Joseph
Quantum theory since its earliest formulations in the Copenhagen Interpretation has been difficult to integrate with general relativity and with classical Newtonian physics. There has been traditionally a regard for quantum phenomena as being a limiting case for a natural order that is fundamentally classical except for microscopic extrema where quantum mechanics must be applied, more as a mathematical reconciliation rather than as a description and explanation. Macroscopic sciences including the study of biological neural networks, cellular energy transports and the broad field of non-linear and chaotic systems point to a quantum dimension extending across all scales of measurement and encompassing all of Nature as a fundamentally quantum universe. Theory and observation lead to a number of hypotheses all of which point to dynamic, evolving networks of fundamental or elementary processes as the underlying logico-physical structure (manifestation) in Nature and a strongly quantized dimension to macroscalar processes such as are found in biological, ecological and social systems. The fundamental thesis advanced and presented herein is that quantum phenomena may be the direct consequence of a universe built not from objects and substance but from interacting, interdependent processes collectively operating as sets and networks, giving rise to systems that on microcosmic or macroscopic scales function wholistically and organically, exhibiting non-locality and other non -classical phenomena. The argument is made that such effects as non-locality are not aberrations or departures from the norm but ordinary consequences of the process-network dynamics of Nature. Quantum processes are taken to be the fundamental action-events within Nature; rather than being the exception quantum theory is the rule. The argument is also presented that the study of quantum physics could benefit from the study of selective higher-scale complex systems, such as neural processes in the brain, by virtue of mathematical and computational models that may be transferred from the macroscopic domain to the microscopic. A consequence of this multi-faceted thesis is that there may be mature analytical tools and techniques that have heretofore not been adequately recognized for their value to quantum physics. These may include adaptations of neural networks, cellular automata, chaotic attractors, and parallel processing systems. Conceptual and practical architectures are presented for the development of software and hardware environments to employ massively parallel computing for the modeling of large populations of dynamic processes.
Quantum dynamical framework for Brownian heat engines
NASA Astrophysics Data System (ADS)
Agarwal, G. S.; Chaturvedi, S.
2013-07-01
We present a self-contained formalism modeled after the Brownian motion of a quantum harmonic oscillator for describing the performance of microscopic Brownian heat engines such as Carnot, Stirling, and Otto engines. Our theory, besides reproducing the standard thermodynamics results in the steady state, enables us to study the role dissipation plays in determining the efficiency of Brownian heat engines under actual laboratory conditions. In particular, we analyze in detail the dynamics associated with decoupling a system in equilibrium with one bath and recoupling it to another bath and obtain exact analytical results, which are shown to have significant ramifications on the efficiencies of engines involving such a step. We also develop a simple yet powerful technique for computing corrections to the steady state results arising from finite operation time and use it to arrive at the thermodynamic complementarity relations for various operating conditions and also to compute the efficiencies of the three engines cited above at maximum power. Some of the methods and exactly solvable models presented here are interesting in their own right and could find useful applications in other contexts as well.
Relativistic Quantum Metrology in Open System Dynamics
Tian, Zehua; Wang, Jieci; Fan, Heng; Jing, Jiliang
2015-01-01
Quantum metrology studies the ultimate limit of precision in estimating a physical quantity if quantum strategies are exploited. Here we investigate the evolution of a two-level atom as a detector which interacts with a massless scalar field using the master equation approach for open quantum system. We employ local quantum estimation theory to estimate the Unruh temperature when probed by a uniformly accelerated detector in the Minkowski vacuum. In particular, we evaluate the Fisher information (FI) for population measurement, maximize its value over all possible detector preparations and evolution times, and compare its behavior with that of the quantum Fisher information (QFI). We find that the optimal precision of estimation is achieved when the detector evolves for a long enough time. Furthermore, we find that in this case the FI for population measurement is independent of initial preparations of the detector and is exactly equal to the QFI, which means that population measurement is optimal. This result demonstrates that the achievement of the ultimate bound of precision imposed by quantum mechanics is possible. Finally, we note that the same configuration is also available to the maximum of the QFI itself. PMID:25609187
NASA Technical Reports Server (NTRS)
Wang, Dunyou
2003-01-01
A time-dependent wave-packet approach is presented for the quantum dynamics study of the AB+CDE reaction system for zero total angular momentum. A seven-degree-of-freedom calculation is employed to study the chemical reaction of H2+C2H yields H + C2H2 by treating C2H as a linear molecule. Initial state selected reaction probabilities are presented for various initial ro-vibrational states. This study shows that vibrational excitation of H2 enhances the reaction probability, whereas the excitation of C2H has only a small effect on the reactivity. An integral cross section is also reported for the initial ground states of H2 and C2H. The theoretical and experimental results agree with each other very well when the calculated seven dimensional results are adjusted to account for the lower transition state barrier heights found in recent ab initio calculations.
Bernardi, Rafael C; Pascutti, Pedro G
2012-07-10
Biomolecular dynamics studies using a QM/MM approach have been largely used especially to study enzymatic reactions. However, to the best of our knowledge, the very same approach has not been used to study the water/membrane interface using a quantum mechanical treatment for the lipids. Since a plethora of biochemical processes take place in this region, we believe that it is of primary importance to understand, at the level of molecular orbitals, the behavior of a drug in such an odd environment. In this work, we take advantage of an integration of the CPMD and the GROMACS code, using the Car-Parrinello method, to treat the benzocaine local anesthetic as well as two of the membrane lipids and the GROMOS force field to treat the remaining lipids and the water molecules. PMID:26588952
NASA Astrophysics Data System (ADS)
Ghatee, Mohammad Hadi; Sedghamiz, Tahereh
2014-12-01
Enantiomeric recognition of Propranolol by complexation with β-Cyclodextrin was studied by PM3 method and molecular dynamics (MD) simulation. Gas phase results show that the R-enantiomer complex is more stable than the S-enantiomer complex by 8.54 kJ/mol (Hartree-Fock energy). Using polarized continuum model, solution phase of R-enantiomer complex was found to be more stable than S-enantiomer complex by 25.95 kJ/mol. Both complexes hardly occur at room temperature free-energy-wise, though, complexation with R-enantiomer is more favorable than with S-enantiomer enthalpy-wise. Also, complexes were studied by molecular dynamics simulation in gas and solution phases. More stability of R-enantiomer complex in gas phase is confirmed by MD van der Waals energy (5.04 kJ/mol) and closely by the counterpart PM3 binding energy (8.54 kJ/mol). Simulation in solution phase indicates more stability of R-enantiomer complex. Finally, simulated transport property provides insight into the high anisotropic atoms motion according to which S-Propranolol found possessing significantly higher dynamics.
Quantum turbulence visualized by particle dynamics
NASA Astrophysics Data System (ADS)
La Mantia, M.; Skrbek, L.
2014-07-01
The Lagrangian dynamics of micrometer-sized solid particles of hydrogen and deuterium is investigated in thermal counterflow of superfluid He4 at length scales ℓexp straddling about two orders of magnitude across the average distance ℓ between quantized vortices by using the particle tracking velocimetry technique. The normalized probability distribution functions of the particle velocities and accelerations change from the shapes typical of quantum turbulence, characterized by power-law tails, at length scales ℓexp≲ℓ, to forms similar to those obtained in classical turbulent flows, at ℓexp≳ℓ, although the power-law behavior of the acceleration distribution tails is less clear than that observed for the particle velocities. Moreover, the acceleration distribution follows a nearly log-normal, classical-like shape, at ℓ ≲ℓexp≲Lint, where Lint denotes the integral length scale, providing thus, within the just defined inertial range, experimental evidence of the existence of classical-like, macroscopic vortical structures in thermal counterflow of superfluid He4, which is traditionally regarded as a quantum flow with no obvious classical analog. Additionally, we report our observations of the added mass effect in quantum turbulence and discuss them in the framework of a developed model of particle dynamics.
Exact Quantum Dynamics of a Bosonic Josephson Junction
Sakmann, Kaspar; Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.
2009-11-27
The quantum dynamics of a one-dimensional bosonic Josephson junction is studied by solving the time-dependent many-boson Schroedinger equation numerically exactly. Already for weak interparticle interactions and on short time scales, the commonly employed mean-field and many-body methods are found to deviate substantially from the exact dynamics. The system exhibits rich many-body dynamics such as enhanced tunneling and a novel equilibration phenomenon of the junction depending on the interaction, which is attributed to a quick loss of coherence.
Excited State Quantum-Classical Molecular Dynamics
NASA Astrophysics Data System (ADS)
Krstic, Predrag
2005-05-01
The development of a new theoretical, algorithmic, and computational framework is reported describing the corresponding excited state many-body dynamics by applying multiphysics described by classical equations of motion for nuclei and Hartree-Fock/Multi-Configuration Hartree-Fock and multiresolution techniques for solving the quantum part of the problem (i.e. the motion of the electrons). We primarily have in mind reactive and electron-transition dynamics which involves molecular clusters, containing hundreds of atoms, perturbed by a slow ionic/atomic/molecular projectile, with possible applications in plasma-surface interactions, cluster physics, chemistry and biotechnology. The validation of the developed technique is performed at three-body systems. Application to the transition dynamics in small carbon clusters and hydrocarbons perturbed by slow carbon ions resolves some long-standing issues in the ion-surface interactions in fusion tokamaks.
Höfener, Sebastian; Trumm, Michael; Koke, Carsten; Heuser, Johannes; Ekström, Ulf; Skerencak-Frech, Andrej; Schimmelpfennig, Bernd; Panak, Petra J
2016-03-01
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. PMID:26907588
Quantum corrections to inflaton and curvaton dynamics
Markkanen, Tommi; Tranberg, Anders E-mail: anders.tranberg@nbi.dk
2012-11-01
We compute the fully renormalized one-loop effective action for two interacting and self-interacting scalar fields in FRW space-time. We then derive and solve the quantum corrected equations of motion both for fields that dominate the energy density (such as an inflaton) and fields that do not (such as a subdominant curvaton). In particular, we introduce quantum corrected Friedmann equations that determine the evolution of the scale factor. We find that in general, gravitational corrections are negligible for the field dynamics. For the curvaton-type fields this leaves only the effect of the flat-space Coleman-Weinberg-type effective potential, and we find that these can be significant. For the inflaton case, both the corrections to the potential and the Friedmann equations can lead to behaviour very different from the classical evolution. Even to the point that inflation, although present at tree level, can be absent at one-loop order.
Dynamics in many-body localized quantum systems without disorder
NASA Astrophysics Data System (ADS)
Schiulaz, Mauro; Silva, Alessandro; Müller, Markus
2015-05-01
We study the relaxation dynamics of strongly interacting quantum systems that display a kind of many-body localization in spite of their translation-invariant Hamiltonian. We show that dynamics starting from a random initial configuration is nonperturbatively slow in the hopping strength, and potentially genuinely nonergodic in the thermodynamic limit. In finite systems with periodic boundary conditions, density relaxation takes place in two stages, which are separated by a long out-of-equilibrium plateau whose duration diverges exponentially with the system size. We estimate the phase boundary of this quantum glass phase, and discuss the role of local resonant configurations. We suggest experimental realizations and methods to observe the discussed nonergodic dynamics.
Boundary dynamics and topology change in quantum mechanics
NASA Astrophysics Data System (ADS)
Pérez-Pardo, J. M.; Barbero-Liñán, M.; Ibort, A.
2015-06-01
We show how to use boundary conditions to drive the evolution on a quantum mechanical system. We will see how this problem can be expressed in terms of a time-dependent Schrödinger equation. In particular, we will need the theory of self-adjoint extensions of differential operators in manifolds with boundary. An introduction of the latter as well as meaningful examples will be given. It is known that different boundary conditions can be used to describe different topologies of the associated quantum systems. We will use the previous results to study the topology change and to obtain necessary conditions to accomplish it in a dynamical way.
Photo-Induced Spin Dynamics in Semiconductor Quantum Wells
2009-01-01
We experimentally investigate the dynamics of spins in GaAs quantum wells under applied electric bias by photoluminescence (PL) measurements excited with circularly polarized light. The bias-dependent circular polarization of PL (PPL) with and without magnetic field is studied. ThePPLwithout magnetic field is found to be decayed with an enhancement of increasing the strength of the negative bias. However,PPLin a transverse magnetic field shows oscillations under an electric bias, indicating that the precession of electron spin occurs in quantum wells. The results are discussed based on the electron–hole exchange interaction in the electric field. PMID:20596548
Signatures of discrete breathers in coherent state quantum dynamics
Igumenshchev, Kirill; Ovchinnikov, Misha; Prezhdo, Oleg; Maniadis, Panagiotis
2013-02-07
In classical mechanics, discrete breathers (DBs) - a spatial time-periodic localization of energy - are predicted in a large variety of nonlinear systems. Motivated by a conceptual bridging of the DB phenomena in classical and quantum mechanical representations, we study their signatures in the dynamics of a quantum equivalent of a classical mechanical point in phase space - a coherent state. In contrast to the classical point that exhibits either delocalized or localized motion, the coherent state shows signatures of both localized and delocalized behavior. The transition from normal to local modes have different characteristics in quantum and classical perspectives. Here, we get an insight into the connection between classical and quantum perspectives by analyzing the decomposition of the coherent state into system's eigenstates, and analyzing the spacial distribution of the wave-function density within these eigenstates. We find that the delocalized and localized eigenvalue components of the coherent state are separated by a mixed region, where both kinds of behavior can be observed. Further analysis leads to the following observations. Considered as a function of coupling, energy eigenstates go through avoided crossings between tunneling and non-tunneling modes. The dominance of tunneling modes in the high nonlinearity region is compromised by the appearance of new types of modes - high order tunneling modes - that are similar to the tunneling modes but have attributes of non-tunneling modes. Certain types of excitations preferentially excite higher order tunneling modes, allowing one to study their properties. Since auto-correlation functions decrease quickly in highly nonlinear systems, short-time dynamics are sufficient for modeling quantum DBs. This work provides a foundation for implementing modern semi-classical methods to model quantum DBs, bridging classical and quantum mechanical signatures of DBs, and understanding spectroscopic experiments that involve a coherent state.
Signatures of discrete breathers in coherent state quantum dynamics.
Igumenshchev, Kirill; Ovchinnikov, Misha; Maniadis, Panagiotis; Prezhdo, Oleg
2013-02-01
In classical mechanics, discrete breathers (DBs) - a spatial time-periodic localization of energy - are predicted in a large variety of nonlinear systems. Motivated by a conceptual bridging of the DB phenomena in classical and quantum mechanical representations, we study their signatures in the dynamics of a quantum equivalent of a classical mechanical point in phase space - a coherent state. In contrast to the classical point that exhibits either delocalized or localized motion, the coherent state shows signatures of both localized and delocalized behavior. The transition from normal to local modes have different characteristics in quantum and classical perspectives. Here, we get an insight into the connection between classical and quantum perspectives by analyzing the decomposition of the coherent state into system's eigenstates, and analyzing the spacial distribution of the wave-function density within these eigenstates. We find that the delocalized and localized eigenvalue components of the coherent state are separated by a mixed region, where both kinds of behavior can be observed. Further analysis leads to the following observations. Considered as a function of coupling, energy eigenstates go through avoided crossings between tunneling and non-tunneling modes. The dominance of tunneling modes in the high nonlinearity region is compromised by the appearance of new types of modes - high order tunneling modes - that are similar to the tunneling modes but have attributes of non-tunneling modes. Certain types of excitations preferentially excite higher order tunneling modes, allowing one to study their properties. Since auto-correlation functions decrease quickly in highly nonlinear systems, short-time dynamics are sufficient for modeling quantum DBs. This work provides a foundation for implementing modern semi-classical methods to model quantum DBs, bridging classical and quantum mechanical signatures of DBs, and understanding spectroscopic experiments that involve a coherent state. PMID:23406095
Open quantum reaction-diffusion dynamics: Absorbing states and relaxation.
van Horssen, Merlijn; Garrahan, Juan P
2015-03-01
We consider an extension of classical stochastic reaction-diffusion (RD) dynamics to open quantum systems. We study a class of models of hard-core particles on a one-dimensional lattice whose dynamics is generated by a quantum master operator. Particle hopping is coherent while reactions, such as pair annihilation or pair coalescence, are dissipative. These are quantum open generalizations of the A+A→⌀ and A+A→A classical RD models. We characterize the relaxation of the state towards the stationary regime via a decomposition of the system Hilbert space into transient and recurrent subspaces. We provide a complete classification of the structure of the recurrent subspace (and the nonequilibrium steady states) in terms of the dark states associated to the quantum master operator and its general spectral properties. We also show that, in one dimension, relaxation towards these absorbing dark states is slower than that predicted by a mean-field analysis due to fluctuation effects, in analogy with what occurs in classical RD systems. Numerical simulations of small systems suggest that the decay of the density in one dimension, in both the open quantum A+A→⌀ and A+A→A systems, behaves asymptotically as t-b with 1/2
Entropic dynamics, time and quantum theory
NASA Astrophysics Data System (ADS)
Caticha, Ariel
2011-06-01
Quantum mechanics is derived as an application of the method of maximum entropy. No appeal is made to any underlying classical action principle whether deterministic or stochastic. Instead, the basic assumption is that in addition to the particles of interest x there exist extra variables y whose entropy S(x) depends on x. The Schrödinger equation follows from their coupled dynamics: the entropy S(x) drives the dynamics of the particles x while they in their turn determine the evolution of S(x). In this 'entropic dynamics' time is introduced as a device to keep track of change. A welcome feature of such an entropic time is that it naturally incorporates an arrow of time. Both the magnitude and the phase of the wavefunction are given statistical interpretations: the magnitude gives the distribution of x in agreement with the usual Born rule and the phase carries information about the entropy S(x) of the extra variables. Extending the model to include external electromagnetic fields yields further insight into the nature of the quantum phase.
High fidelity quantum memory via dynamical decoupling: theory and experiment
NASA Astrophysics Data System (ADS)
Peng, Xinhua; Suter, Dieter; Lidar, Daniel A.
2011-08-01
Quantum information processing requires overcoming decoherence—the loss of 'quantumness' due to the inevitable interaction between the quantum system and its environment. One approach towards a solution is quantum dynamical decoupling—a method employing strong and frequent pulses applied to the qubits. Here we report on the first experimental test of the concatenated dynamical decoupling (CDD) scheme, which invokes recursively constructed pulse sequences. Using nuclear magnetic resonance, we demonstrate a near order of magnitude improvement in the decay time of stored quantum states. In conjunction with recent results on high fidelity quantum gates using CDD, our results suggest that quantum dynamical decoupling should be used as a first layer of defense against decoherence in quantum information processing implementations, and can be a stand-alone solution in the right parameter regime.
NASA Astrophysics Data System (ADS)
Mikhailovsky, Alexander A.; Diana, Frederic S.; Kim, Sangcheol; Kramer, Edward J.; Petroff, Pierre M.; Gerbec, Jeffrey; Strouse, Geoffrey
2005-08-01
In this submission, we report on the results of spectroscopic studies of charge carrier dynamics in colloidal In1-xGaxP quantum dots (QDs) with low levels of Ga doping (x~1%). These QDs exhibit large global Stokes shift of fluorescence (up to 300 meV) along with high emission yield (up to 30% in solution and 25% in films under blue excitation at 300 K) after post-synthesis photo-chemical treatment. In order to reveal the nature of large fluorescence Stokes shift and study the band-edge carriers dynamics, we performed time-resolved measurements of emission and photo-induced absorption changes in QDs with different sizes and surface passivation. The work was focused on the studies of differences between QDs subjected to photochemical surface passivation and bare nanoparticles. Time-resolved absorption spectroscopy indicates that holes' trapping strongly depends on passivation of surface trap states and can even suppress Auger multiparticle recombination in poorly passivated nanoparticles. Transient fluorescence measurements in well-passivated nanoparticles demonstrate that at short delays (<2 ns), emission Stokes shift is almost twice smaller than in steady-state measurements and matches the emission band in unpassivated QDs. At longer delays, time-resolved emission matches the spectra obtained with continuous wave (CW) excitation. We propose that initially photoluminescence occurs from quantum-confined state and subsequent hole relaxation onto surface/interface sites gives rise to emission with large global Stokes shift. In poorly passivated QDs, holes escape quickly to deep-trap states that leads to formation of low-efficiency broad emission band red-shifted with respect to the excitonic PL band.
Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning
NASA Technical Reports Server (NTRS)
Smelyanskiy, V. N.; Toussaint, U. V.; Timucin, D. A.
2002-01-01
We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum excitation gap. g min, = O(n 2(exp -n/2), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to 'the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.
Dynamics of Quantum Adiabatic Evolution Algorithm for Number Partitioning
NASA Technical Reports Server (NTRS)
Smelyanskiy, Vadius; vonToussaint, Udo V.; Timucin, Dogan A.; Clancy, Daniel (Technical Monitor)
2002-01-01
We have developed a general technique to study the dynamics of the quantum adiabatic evolution algorithm applied to random combinatorial optimization problems in the asymptotic limit of large problem size n. We use as an example the NP-complete Number Partitioning problem and map the algorithm dynamics to that of an auxiliary quantum spin glass system with the slowly varying Hamiltonian. We use a Green function method to obtain the adiabatic eigenstates and the minimum exitation gap, gmin = O(n2(sup -n/2)), corresponding to the exponential complexity of the algorithm for Number Partitioning. The key element of the analysis is the conditional energy distribution computed for the set of all spin configurations generated from a given (ancestor) configuration by simultaneous flipping of a fixed number of spins. For the problem in question this distribution is shown to depend on the ancestor spin configuration only via a certain parameter related to the energy of the configuration. As the result, the algorithm dynamics can be described in terms of one-dimensional quantum diffusion in the energy space. This effect provides a general limitation of a quantum adiabatic computation in random optimization problems. Analytical results are in agreement with the numerical simulation of the algorithm.
Colloquium: Non-Markovian dynamics in open quantum systems
NASA Astrophysics Data System (ADS)
Breuer, Heinz-Peter; Laine, Elsi-Mari; Piilo, Jyrki; Vacchini, Bassano
2016-04-01
The dynamical behavior of open quantum systems plays a key role in many applications of quantum mechanics, examples ranging from fundamental problems, such as the environment-induced decay of quantum coherence and relaxation in many-body systems, to applications in condensed matter theory, quantum transport, quantum chemistry, and quantum information. In close analogy to a classical Markovian stochastic process, the interaction of an open quantum system with a noisy environment is often modeled phenomenologically by means of a dynamical semigroup with a corresponding time-independent generator in Lindblad form, which describes a memoryless dynamics of the open system typically leading to an irreversible loss of characteristic quantum features. However, in many applications open systems exhibit pronounced memory effects and a revival of genuine quantum properties such as quantum coherence, correlations, and entanglement. Here recent theoretical results on the rich non-Markovian quantum dynamics of open systems are discussed, paying particular attention to the rigorous mathematical definition, to the physical interpretation and classification, as well as to the quantification of quantum memory effects. The general theory is illustrated by a series of physical examples. The analysis reveals that memory effects of the open system dynamics reflect characteristic features of the environment which opens a new perspective for applications, namely, to exploit a small open system as a quantum probe signifying nontrivial features of the environment it is interacting with. This Colloquium further explores the various physical sources of non-Markovian quantum dynamics, such as structured environmental spectral densities, nonlocal correlations between environmental degrees of freedom, and correlations in the initial system-environment state, in addition to developing schemes for their local detection. Recent experiments addressing the detection, quantification, and control of non-Markovian quantum dynamics are also briefly discussed.
Mondelo-Martell, M; Huarte-Larrañaga, F
2015-02-28
The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiralities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species. PMID:25725728
Mondelo-Martell, M.; Huarte-Larrañaga, F.
2015-02-28
The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiralities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species.
NASA Astrophysics Data System (ADS)
Schachenmayer, J.; Pikovski, A.; Rey, A. M.
2015-06-01
Interacting quantum spin models are remarkably useful for describing different types of physical, chemical, and biological systems. Significant understanding of their equilibrium properties has been achieved to date, especially for the case of spin models with short-range couplings. However, progress toward the development of a comparable understanding in long-range interacting models, in particular out-of-equilibrium, remains limited. In a recent work, we proposed a semiclassical numerical method to study spin models, the discrete truncated Wigner approximation (DTWA), and demonstrated its capability to correctly capture the dynamics of one- and two-point correlations in one-dimensional (1D) systems. Here we go one step forward and use the DTWA method to study the dynamics of correlations in two-dimensional (2D) systems with many spins and different types of long-range couplings, in regimes where other numerical methods are generally unreliable. We compute spatial and time-dependent correlations for spin-couplings that decay with distance as a power-law and determine the velocity at which correlations propagate through the system. Sharp changes in the behavior of those velocities are found as a function of the power-law decay exponent. Our predictions are relevant for a broad range of systems including solid state materials, atom-photon systems and ultracold gases of polar molecules, trapped ions, Rydberg, and magnetic atoms. We validate the DTWA predictions for small 2D systems and 1D systems, but ultimately, in the spirt of quantum simulation, experiments will be needed to confirm our predictions for large 2D systems.
Coupled Dynamics of a Nanomechanical Resonator and Superconducting Quantum Circuits
NASA Astrophysics Data System (ADS)
Suh, Junho
The coupled dynamics of a nanomechanical resonator and superconducting quantum circuits are studied in three experiments, in the context of studying the quantum limit for force detection and quantum physics of macroscopic objects. In the first experiment, the dispersive mechanical resonance shift from the interaction with a Cooper-pair box qubit is studied. The measured coupling strength is large enough to satisfy one of the conditions required to perform many of the proposed quantum nanomechanical measurements. The resonance shift also probes the microwave-driven response of the qubit, showing Rabi oscillation and Landau-Zener tunneling, proving the coherent dynamics of the qubit. Second, the parametric excitation of nanomechanical motion is studied via experiments with a driven qubit. Degenerate parametric amplification and oscillation are demonstrated, with a new observation of nonlinear dissipation. The squeezing of the back-action noise from the detection amplifier is also observed, up to 4dB. It is the first demonstration using a qubit as an auxiliary system to modify the nanomechanical dynamics, showing a possible route for generation of nanomechanical quantum states. Finally, back-action cooling of nanomechanical motion has been investigated, which is implemented by capacitively coupling a high-Q coplanar waveguide microwave resonator to a nanomechanical resonator. The thermal state with 7.5 mechanical quanta on average is reached, a result that is ultimately limited due to increased bath heating with microwave power. The heating is consistent with a model based on two-level systems resonantly coupled to the nanomechanical mode. This additional heating suggests future efforts to improve coupling and for reducing two-level system density in materials employed to reach the motional ground state via back-action cooling.
Dynamical Causal Modeling from a Quantum Dynamical Perspective
NASA Astrophysics Data System (ADS)
Demiralp, Emre; Demiralp, Metin
2010-09-01
Recent research suggests that any set of first order linear vector ODEs can be converted to a set of specific vector ODEs adhering to what we have called "Quantum Harmonical Form (QHF)". QHF has been developed using a virtual quantum multi harmonic oscillator system where mass and force constants are considered to be time variant and the Hamiltonian is defined as a conic structure over positions and momenta to conserve the Hermiticity. As described in previous works, the conversion to QHF requires the matrix coefficient of the first set of ODEs to be a normal matrix. In this paper, this limitation is circumvented using a space extension approach expanding the potential applicability of this method. Overall, conversion to QHF allows the investigation of a set of ODEs using mathematical tools available to the investigation of the physical concepts underlying quantum harmonic oscillators. The utility of QHF in the context of dynamical systems and dynamical causal modeling in behavioral and cognitive neuroscience is briefly discussed.
Dynamical Causal Modeling from a Quantum Dynamical Perspective
Demiralp, Emre; Demiralp, Metin
2010-09-30
Recent research suggests that any set of first order linear vector ODEs can be converted to a set of specific vector ODEs adhering to what we have called ''Quantum Harmonical Form (QHF)''. QHF has been developed using a virtual quantum multi harmonic oscillator system where mass and force constants are considered to be time variant and the Hamiltonian is defined as a conic structure over positions and momenta to conserve the Hermiticity. As described in previous works, the conversion to QHF requires the matrix coefficient of the first set of ODEs to be a normal matrix. In this paper, this limitation is circumvented using a space extension approach expanding the potential applicability of this method. Overall, conversion to QHF allows the investigation of a set of ODEs using mathematical tools available to the investigation of the physical concepts underlying quantum harmonic oscillators. The utility of QHF in the context of dynamical systems and dynamical causal modeling in behavioral and cognitive neuroscience is briefly discussed.
NASA Astrophysics Data System (ADS)
El-Hendawy, Morad M.; Garate, Jos-Antonio; English, Niall J.; O'Reilly, Stephen; Mooney, Damian A.
2012-10-01
Molecular dynamics (MD) at the molecular mechanical level and geometry optimisation at the quantum mechanical level have been performed to investigate the transport and fixation of oxygen and carbon dioxide in the cavity of ribulose-1,5-bisphosphate carboxylase/oxygenase, or Rubisco. Multiple MD simulations have been carried out to study the diffusive behaviour of O2 and CO2 molecules from the Mg2+ cation in Rubisco at 298 K and 1 bar, being one step in the overall process of carboxylation/oxygenation in Rubisco. In addition to this work, in order to gain additional perspective on the role of chemical reaction rates and thermodynamics, oxygen, and carbon dioxide uptake mechanisms have also been investigated by the aid of quantum chemical calculations. The results indicate that the activation barrier for carboxylation is slightly lower than that of oxygenation. This agrees qualitatively with experimental findings, and rationalises the observed competition between both catalytic processes in nature. Finally, the longer-lived persistence of CO2 in the vicinity of the active centre (i.e., slower self-diffusion) may serve to explain, in part, why carboxylation is the more kinetically favoured on an overall basis compared to oxygenation.
NASA Astrophysics Data System (ADS)
Kurosu, Hiromichi; Yamamoto, Yuuri; Fujikawa, Aki; Kawabata, Emika; Sone, Masato; Naga, Naofumi
2009-03-01
Poly(ethylene- co-1,5-hexadiene) with 1,5-hexadiene (HD) contents of 1.8, 8.1, 9.7 and 20.3% was prepared by copolymerization of ethylene and HD involving intermolecular cyclization. Higher-order structures and dynamics of these samples were studied by solid state NMR and quantum chemistry. The 13C solid state NMR spectra and 13C spin-lattice relaxation time ( T1) of the samples were measured. The observed 13C CP/MAS and PST/MAS NMR spectra for all samples were decomposed into six peaks. The cyclopentane units incorporated in the main chain of polyethylene affected not only the crystalline structure but also the noncrystalline structure. This causes a trans-rich conformation in the noncrystalline region. Even in the melt-quenched samples, incorporation of the cyclopentane structure into the polyethylene chain suppresses the increase in the gauche structure in the noncrystalline region. Based on the 13C chemical shift of the methylene carbon, the low cyclopentane content sample assumes an orthorhombic crystal structure, and the high cyclopentane content samples assume a hexagonal-type chain packing. 13C spin-lattice relaxation times show that the crystalline region of the low cyclopentane content sample has two regions with different mobility, although the high cyclopentane content samples have only one region with a high mobility for each peak. Furthermore, quantum chemical calculations for the 13C NMR shieldings were carried out for precise assignment of the peaks.
Scheme for accelerating quantum tunneling dynamics
NASA Astrophysics Data System (ADS)
Khujakulov, Anvar; Nakamura, Katsuhiro
2016-02-01
We propose a scheme of the exact fast forwarding of standard quantum dynamics for a charged particle. The present idea allows the acceleration of both the amplitude and the phase of the wave function throughout the fast-forward time range and is distinct from that of Masuda and Nakamura [Proc. R. Soc. A 466, 1135 (2010), 10.1098/rspa.2009.0446], which enabled acceleration of only the amplitude of the wave function on the way. We apply the proposed method to the quantum tunneling phenomena and obtain the electromagnetic field to ensure the rapid penetration of wave functions through a tunneling barrier. Typical examples described here are (1) an exponential wave packet passing through the δ -function barrier and (2) the opened Moshinsky shutter with a δ -function barrier just behind the shutter. We elucidate the tunneling current in the vicinity of the barrier and find a remarkable enhancement of the tunneling rate (tunneling power) due to the fast forwarding. In the case of a very high barrier, in particular, we present the asymptotic analysis and exhibit a suitable driving force to recover a recognizable tunneling current. The analysis is also carried out on the exact acceleration of macroscopic quantum tunneling with use of the nonlinear Schrödinger equation, which accommodates a tunneling barrier.
Quantum dynamics of a plane pendulum
Leibscher, Monika; Schmidt, Burkhard
2009-07-15
A semianalytical approach to the quantum dynamics of a plane pendulum is developed, based on Mathieu functions which appear as stationary wave functions. The time-dependent Schroedinger equation is solved for pendular analogs of coherent and squeezed states of a harmonic oscillator, induced by instantaneous changes of the periodic potential energy function. Coherent pendular states are discussed between the harmonic limit for small displacements and the inverted pendulum limit, while squeezed pendular states are shown to interpolate between vibrational and free rotational motion. In the latter case, full and fractional revivals as well as spatiotemporal structures in the time evolution of the probability densities (quantum carpets) are quantitatively analyzed. Corresponding expressions for the mean orientation are derived in terms of Mathieu functions in time. For periodic double well potentials, different revival schemes, and different quantum carpets are found for the even and odd initial states forming the ground tunneling doublet. Time evolution of the mean alignment allows the separation of states with different parity. Implications for external (rotational) and internal (torsional) motion of molecules induced by intense laser fields are discussed.
Quantum dynamics of fast chemical reactions
Light, J.C.
1993-12-01
The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.
Quantum dynamics of the photostability of pyrazine.
Sala, Matthieu; Gurin, Stphane; Gatti, Fabien
2015-11-28
We investigate the radiationless decay of photoexcited pyrazine to its ground electronic state using multireference electronic structure and quantum dynamics calculations. We construct a quadratic vibronic coupling Hamiltonian, including the four lowest electronic states and ten vibrational modes, by fitting to more than 5000 ab initio points. We then use this model to simulate the non-adiabatic excited state dynamics of the molecule using the multi-configuration time-dependent Hartree method. On the basis of these calculations, we propose a new mechanism for this decay process involving a conical intersection between the Au(n?*) state and the ground state. After excitation to the B2u(??*) state, the molecule decays to both the B3u(n?*) and Au(n?*) states on an ultrashort timescale of approximately 20 fs. The radiationless decay to the ground state then occurs from the Au(n?*) state on a much longer timescale. PMID:26381824
Modeling quantum fluid dynamics at nonzero temperatures
Berloff, Natalia G.; Brachet, Marc; Proukakis, Nick P.
2014-01-01
The detailed understanding of the intricate dynamics of quantum fluids, in particular in the rapidly growing subfield of quantum turbulence which elucidates the evolution of a vortex tangle in a superfluid, requires an in-depth understanding of the role of finite temperature in such systems. The Landau two-fluid model is the most successful hydrodynamical theory of superfluid helium, but by the nature of the scale separations it cannot give an adequate description of the processes involving vortex dynamics and interactions. In our contribution we introduce a framework based on a nonlinear classical-field equation that is mathematically identical to the Landau model and provides a mechanism for severing and coalescence of vortex lines, so that the questions related to the behavior of quantized vortices can be addressed self-consistently. The correct equation of state as well as nonlocality of interactions that leads to the existence of the roton minimum can also be introduced in such description. We review and apply the ideas developed for finite-temperature description of weakly interacting Bose gases as possible extensions and numerical refinements of the proposed method. We apply this method to elucidate the behavior of the vortices during expansion and contraction following the change in applied pressure. We show that at low temperatures, during the contraction of the vortex core as the negative pressure grows back to positive values, the vortex line density grows through a mechanism of vortex multiplication. This mechanism is suppressed at high temperatures. PMID:24704874
Photophysics of fluorinated benzene. II. Quantum dynamics
NASA Astrophysics Data System (ADS)
Mondal, T.; Mahapatra, S.
2010-08-01
Nuclear dynamics in the coupled electronic states of mono-, di-(ortho and meta), and pentafluorobenzene molecules is investigated here. Attempts are specifically made to understand the complexity and broadening of the recorded gas phase electronic absorption spectra of these molecules. Justification is also provided for the low quantum yield of fluorescence emission with increasing number of fluorine substitutions. The nuclear dynamics is simulated from first principles both by time-independent and time-dependent quantum mechanical methods. Potential energy surfaces of the low-lying excited electronic states of these molecules constructed in Paper I [Mondal and Mahapatra, J. Chem. Phys. 133, 084304 (2010)] are employed for the purpose. Theoretical results presented in this paper are compared with the available experimental data and the agreement between the two is found to be excellent. While structured electronic absorption bands are observed for the S1 state of mono- and difluorobenzene molecules, the same for the pentafluorobenzene is broad and structureless. Occurrence of S1-S2 conical intersections in pentafluorobenzene leads to a nonradiative internal conversion of the S1 state in ˜165 fs and contributes to the broadening of the S1←S0 absorption band and a biexponential decay of its fluorescence emission.
Dynamical phase transitions in quantum mechanics
NASA Astrophysics Data System (ADS)
Rotter, Ingrid
2012-02-01
The nucleus is described as an open many-body quantum system with a non-Hermitian Hamilton operator the eigenvalues of which are complex, in general. The eigenvalues may cross in the complex plane (exceptional points), the phases of the eigenfunctions are not rigid in approaching the crossing points and the widths bifurcate. By varying only one parameter, the eigenvalue trajectories usually avoid crossing and width bifurcation occurs at the critical value of avoided crossing. An analog spectroscopic redistribution takes place for discrete states below the particle decay threshold. By this means, a dynamical phase transition occurs in the many-level system starting at a critical value of the level density. Hence the properties of the low-lying nuclear states (described well by the shell model) and those of highly excited nuclear states (described by random ensembles) differ fundamentally from one another. The statement of Niels Bohr on the collective features of compound nucleus states at high level density is therefore not in contradiction to the shell-model description of nuclear (and atomic) states at low level density. Dynamical phase transitions are observed experimentally in different quantum mechanical systems by varying one or two parameters.
NASA Astrophysics Data System (ADS)
Benatti, Fabio; Floreanini, Roberto; Scholes, Greg
2012-08-01
The last years have witnessed fast growing developments in the use of quantum mechanics in technology-oriented and information-related fields, especially in metrology, in the developments of nano-devices and in understanding highly efficient transport processes. The consequent theoretical and experimental outcomes are now driving new experimental tests of quantum mechanical effects with unprecedented accuracies that carry with themselves the concrete possibility of novel technological spin-offs. Indeed, the manifold advances in quantum optics, atom and ion manipulations, spintronics and nano-technologies are allowing direct experimental verifications of new ideas and their applications to a large variety of fields. All of these activities have revitalized interest in quantum mechanics and created a unique framework in which theoretical and experimental physics have become fruitfully tangled with information theory, computer, material and life sciences. This special issue aims to provide an overview of what is currently being pursued in the field and of what kind of theoretical reference frame is being developed together with the experimental and theoretical results. It consists of three sections: 1. Memory effects in quantum dynamics and quantum channels 2. Driven open quantum systems 3. Experiments concerning quantum coherence and/or decoherence The first two sections are theoretical and concerned with open quantum systems. In all of the above mentioned topics, the presence of an external environment needs to be taken into account, possibly in the presence of external controls and/or forcing, leading to driven open quantum systems. The open system paradigm has proven to be central in the analysis and understanding of many basic issues of quantum mechanics, such as the measurement problem, quantum communication and coherence, as well as for an ever growing number of applications. The theory is, however, well-settled only when the so-called Markovian or memoryless, approximation applies. When strong coupling or long environmental relaxation times make memory effects important for a realistic description of the dynamics, new strategies are asked for and the assessment of the general structure of non-Markovian dynamical equations for realistic systems is a crucial issue. The impact of quantum phenomena such as coherence and entanglement in biology has recently started to be considered as a possible source of the high efficiency of certain biological mechanisms, including e.g. light harvesting in photosynthesis and enzyme catalysis. In this effort, the relatively unknown territory of driven open quantum systems is being explored from various directions, with special attention to the creation and stability of coherent structures away from thermal equilibrium. These investigations are likely to advance our understanding of the scope and role of quantum mechanics in living systems; at the same time they provide new ideas for the developments of next generations of devices implementing highly efficient energy harvesting and conversion. The third section concerns experimental studies that are currently being pursued. Multidimensional nonlinear spectroscopy, in particular, has played an important role in enabling experimental detection of the signatures of coherence. Recent remarkable results suggest that coherence—both electronic and vibrational—survive for substantial timescales even in complex biological systems. The papers reported in this issue describe work at the forefront of this field, where researchers are seeking a detailed understanding of the experimental signatures of coherence and its implications for light-induced processes in biology and chemistry.
Lepeshkin, S. V.; Magnitskaya, M. V.; Matsko, N. L.; Maksimov, E. G.
2012-07-15
The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.
Non-equilibrium dynamics of artificial quantum matter
NASA Astrophysics Data System (ADS)
Babadi, Mehrtash
The rapid progress of the field of ultracold atoms during the past two decades has set new milestones in our control over matter. By cooling dilute atomic gases and molecules to nano-Kelvin temperatures, novel quantum mechanical states of matter can be realized and studied on a table-top experimental setup while bulk matter can be tailored to faithfully simulate abstract theoretical models. Two of such models which have witnessed significant experimental and theoretical attention are (1) the two-component Fermi gas with resonant s-wave interactions, and (2) the single-component Fermi gas with dipole-dipole interactions. This thesis is devoted to studying the non-equilibrium collective dynamics of these systems using the general framework of quantum kinetic theory. We present a concise review of the utilized mathematical methods in the first two chapters, including the Schwinger-Keldysh formalism of non-equilibrium quantum fields, two-particle irreducible (2PI) effective actions and the framework of quantum kinetic theory. We study the collective dynamics of the dipolar Fermi gas in a quasi-two-dimensional optical trap in chapter 3 and provide a detailed account of its dynamical crossover from the collisionless to the hydrodynamical regime. Chapter 4 is devoted to studying the dynamics of the attractive Fermi gas in the normal phase. Starting from the self-consistent T-matrix (pairing fluctuation) approximation, we systematically derive a set of quantum kinetic equations and show that they provide a globally valid description of the dynamics of the attractive Fermi gas, ranging from the weak-coupling Fermi liquid phase to the intermediate non-Fermi liquid pairing pseudogap regime and finally the strong-coupling Bose liquid phase. The shortcomings of the self-consistent T-matrix approximation in two spatial dimensions are discussed along with a proposal to overcome its unphysical behaviors. The developed kinetic formalism is finally utilized to reproduce and interpret the findings of a recent experiment done on the collective dynamics of trapped two-dimensional ultracold gases.
De Sitter Space Without Dynamical Quantum Fluctuations
NASA Astrophysics Data System (ADS)
Boddy, Kimberly K.; Carroll, Sean M.; Pollack, Jason
2016-03-01
We argue that, under certain plausible assumptions, de Sitter space settles into a quiescent vacuum in which there are no dynamical quantum fluctuations. Such fluctuations require either an evolving microstate, or time-dependent histories of out-of-equilibrium recording devices, which we argue are absent in stationary states. For a massive scalar field in a fixed de Sitter background, the cosmic no-hair theorem implies that the state of the patch approaches the vacuum, where there are no fluctuations. We argue that an analogous conclusion holds whenever a patch of de Sitter is embedded in a larger theory with an infinite-dimensional Hilbert space, including semiclassical quantum gravity with false vacua or complementarity in theories with at least one Minkowski vacuum. This reasoning provides an escape from the Boltzmann brain problem in such theories. It also implies that vacuum states do not uptunnel to higher-energy vacua and that perturbations do not decohere while slow-roll inflation occurs, suggesting that eternal inflation is much less common than often supposed. On the other hand, if a de Sitter patch is a closed system with a finite-dimensional Hilbert space, there will be Poincaré recurrences and dynamical Boltzmann fluctuations into lower-entropy states. Our analysis does not alter the conventional understanding of the origin of density fluctuations from primordial inflation, since reheating naturally generates a high-entropy environment and leads to decoherence, nor does it affect the existence of non-dynamical vacuum fluctuations such as those that give rise to the Casimir effect.
NASA Astrophysics Data System (ADS)
Schuetz, M. J. A.; Kessler, E. M.; Vandersypen, L. M. K.; Cirac, J. I.; Giedke, G.
2014-05-01
We theoretically study the nuclear spin dynamics driven by electron transport and hyperfine interaction in an electrically defined double quantum dot in the Pauli-blockade regime. We derive a master-equation-based framework and show that the coupled electron-nuclear system displays an instability towards the buildup of large nuclear spin polarization gradients in the two quantum dots. In the presence of such inhomogeneous magnetic fields, a quantum interference effect in the collective hyperfine coupling results in sizable nuclear spin entanglement between the two quantum dots in the steady state of the evolution. We investigate this effect using analytical and numerical techniques, and demonstrate its robustness under various types of imperfections.
Quantum control of charge carrier dynamics in layered semiconductor heterostructures
NASA Astrophysics Data System (ADS)
Shuford, Kevin Lee
This dissertation presents theoretical studies of charge carrier dynamics in layered semiconductor heterostructures. Carrier dynamics are investigated by solving the Schrodinger equation numerically on a grid. Control methods are used to discover laser pulses that actively manipulate and control dynamics in quantum well systems. Results indicate that a wide array of possible target objectives can be achieved successfully using simple, experimentally feasible electric fields. A tailored laser pulse can drive an electronic wave packet to maximum overlap with a target distribution at a specified time. A genetic algorithm is used to determine the optimal parameters of the excitation pulse. The robustness of the results is analyzed by considering fluctuations in the do field, two types of sample defects, and environmental coupling. In all cases studied, the genetic algorithm can re-optimize the laser field to achieve the control objective. The effects of Coulomb interactions with regard to controlling wave packets in quantum wells are investigated. The goal is to clarify the extent that the attraction between electrons and holes affects control. The primary effect is to modify the energy splittings, which induces small changes in oscillation period and frequency of the wave packet. The results show that the interaction does not substantially affect the control, yet can alter dynamics in some cases. Quantum wells are sources of controllable radiation. Oscillating wave packets in the conduction band typically radiate in the Terahertz frequency regime. The frequency and amplitude of the radiation is tunable by altering excitation conditions. Terahertz fields can be designed by controlling the characteristics of the emission, and used as excitation sources for other applications. Electronic population can be switched adiabatically between quantum wells. A time-dependent do field guides an initial state along a smooth path to a target state. The general requirements for adiabaticity are determined. Successfully meeting the requirements produces a pure state that evolves adiabatically to the final state. This procedure provides an effective method for adiabatic passage with smooth transitions, selectivity, and reversibility.
Dynamics of open bosonic quantum systems in coherent state representation
Dalvit, D. A. R.; Berman, G. P.; Vishik, M.
2006-01-15
We consider the problem of decoherence and relaxation of open bosonic quantum systems from a perspective alternative to the standard master equation or quantum trajectories approaches. Our method is based on the dynamics of expectation values of observables evaluated in a coherent state representation. We examine a model of a quantum nonlinear oscillator with a density-density interaction with a collection of environmental oscillators at finite temperature. We derive the exact solution for dynamics of observables and demonstrate a consistent perturbation approach.
Chen, Liuyang; Shao, Kejie; Chen, Jun; Yang, Minghui; Zhang, Dong H
2016-05-21
This work performs a time-dependent wavepacket study of the H2 + C2H → H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H2 + C2H↔H + C2H2, H + C2H2 → HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H2 + C2H → H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values. PMID:27208951
Dynamics in the quantum/classical limit based on selective use of the quantum potential.
Garashchuk, Sophya; Dell'Angelo, David; Rassolov, Vitaly A
2014-12-21
A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed "quantum," defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction. PMID:25527919
Dynamics in the quantum/classical limit based on selective use of the quantum potential
NASA Astrophysics Data System (ADS)
Garashchuk, Sophya; Dell'Angelo, David; Rassolov, Vitaly A.
2014-12-01
A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed "quantum," defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.
Dynamics in the quantum/classical limit based on selective use of the quantum potential
Garashchuk, Sophya Dell’Angelo, David; Rassolov, Vitaly A.
2014-12-21
A classical limit of quantum dynamics can be defined by compensation of the quantum potential in the time-dependent Schrödinger equation. The quantum potential is a non-local quantity, defined in the trajectory-based form of the Schrödinger equation, due to Madelung, de Broglie, and Bohm, which formally generates the quantum-mechanical features in dynamics. Selective inclusion of the quantum potential for the degrees of freedom deemed “quantum,” defines a hybrid quantum/classical dynamics, appropriate for molecular systems comprised of light and heavy nuclei. The wavefunction is associated with all of the nuclei, and the Ehrenfest, or mean-field, averaging of the force acting on the classical degrees of freedom, typical of the mixed quantum/classical methods, is avoided. The hybrid approach is used to examine evolution of light/heavy systems in the harmonic and double-well potentials, using conventional grid-based and approximate quantum-trajectory time propagation. The approximate quantum force is defined on spatial domains, which removes unphysical coupling of the wavefunction fragments corresponding to distinct classical channels or configurations. The quantum potential, associated with the quantum particle, generates forces acting on both quantum and classical particles to describe the backreaction.
Fu, Bina Zhang, Dong H.
2015-02-14
We employ the initial state-selected time-dependent wave packet approach to an atom-triatom reaction to study the H + HOD → OH + HD/OD + H{sub 2} reaction without the centrifugal sudden approximation, based on an accurate potential energy surface which was recently developed by neural network fitting to high level ab initio energy points. The total reaction probabilities and integral cross sections, which are the exact coupled-channel results, are calculated for the HOD reactant initially in the ground and several vibrationally excited states, including the bending excited state, OD stretching excited states, OH stretching excited states, and combined excitations of them. The reactivity enhancements from different initial states of HOD are presented, which feature strong bond-selective effects of the reaction dynamics. The current results for the product branching ratios, reactivity enhancements, and relative cross sections are largely improved over the previous calculations, in quantitatively good agreement with experiment. The thermal rate constant for the title reaction and the contributions from individual vibrational states of HOD are also obtained.
Measurement and Information Extraction in Complex Dynamics Quantum Computation
NASA Astrophysics Data System (ADS)
Casati, Giulio; Montangero, Simone
Quantum Information processing has several di.erent applications: some of them can be performed controlling only few qubits simultaneously (e.g. quantum teleportation or quantum cryptography) [1]. Usually, the transmission of large amount of information is performed repeating several times the scheme implemented for few qubits. However, to exploit the advantages of quantum computation, the simultaneous control of many qubits is unavoidable [2]. This situation increases the experimental di.culties of quantum computing: maintaining quantum coherence in a large quantum system is a di.cult task. Indeed a quantum computer is a many-body complex system and decoherence, due to the interaction with the external world, will eventually corrupt any quantum computation. Moreover, internal static imperfections can lead to quantum chaos in the quantum register thus destroying computer operability [3]. Indeed, as it has been shown in [4], a critical imperfection strength exists above which the quantum register thermalizes and quantum computation becomes impossible. We showed such e.ects on a quantum computer performing an e.cient algorithm to simulate complex quantum dynamics [5,6].
Molecular dynamics of large systems with quantum corrections for the nuclei
NASA Astrophysics Data System (ADS)
Gu, Bing; Garashchuk, Sophya
2015-12-01
This paper describes an approximate approach to quantum dynamics based on the quantum trajectory formulation of the Schrödinger equation. The quantum-mechanical effects are incorporated through the quantum potential of the mean-field type, acting on a trajectory ensemble in addition to the classical potential. Efficiency for large systems is achieved by using the quantum corrections for selected degrees of freedom and introduction of empirical friction into the ground-state energy calculations. The classical potential, if needed, can be computed on-the-fly using the Density Functional Tight Binding method of electronic structure merged with the quantum trajectory dynamics code. The approach is practical for a few hundred atoms. Applications include a study of adsorption of quantum hydrogen colliding with the graphene model, C37H15 and a calculation of the ground state of solid 4He simulated by a cell 180-atoms.
Exponential rise of dynamical complexity in quantum computing through projections
Burgarth, Daniel Klaus; Facchi, Paolo; Giovannetti, Vittorio; Nakazato, Hiromichi; Pascazio, Saverio; Yuasa, Kazuya
2014-01-01
The ability of quantum systems to host exponentially complex dynamics has the potential to revolutionize science and technology. Therefore, much effort has been devoted to developing of protocols for computation, communication and metrology, which exploit this scaling, despite formidable technical difficulties. Here we show that the mere frequent observation of a small part of a quantum system can turn its dynamics from a very simple one into an exponentially complex one, capable of universal quantum computation. After discussing examples, we go on to show that this effect is generally to be expected: almost any quantum dynamics becomes universal once ‘observed’ as outlined above. Conversely, we show that any complex quantum dynamics can be ‘purified’ into a simpler one in larger dimensions. We conclude by demonstrating that even local noise can lead to an exponentially complex dynamics. PMID:25300692
Exponential rise of dynamical complexity in quantum computing through projections
NASA Astrophysics Data System (ADS)
Burgarth, Daniel Klaus; Facchi, Paolo; Giovannetti, Vittorio; Nakazato, Hiromichi; Pascazio, Saverio; Yuasa, Kazuya
2014-10-01
The ability of quantum systems to host exponentially complex dynamics has the potential to revolutionize science and technology. Therefore, much effort has been devoted to developing of protocols for computation, communication and metrology, which exploit this scaling, despite formidable technical difficulties. Here we show that the mere frequent observation of a small part of a quantum system can turn its dynamics from a very simple one into an exponentially complex one, capable of universal quantum computation. After discussing examples, we go on to show that this effect is generally to be expected: almost any quantum dynamics becomes universal once ‘observed’ as outlined above. Conversely, we show that any complex quantum dynamics can be ‘purified’ into a simpler one in larger dimensions. We conclude by demonstrating that even local noise can lead to an exponentially complex dynamics.
Geometric reduction of dynamical nonlocality in nanoscale quantum circuits
Strambini, E.; Makarenko, K. S.; Abulizi, G.; de Jong, M. P.; van der Wiel, W. G.
2016-01-01
Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young’s double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing. PMID:26732751
Geometric reduction of dynamical nonlocality in nanoscale quantum circuits.
Strambini, E; Makarenko, K S; Abulizi, G; de Jong, M P; van der Wiel, W G
2016-01-01
Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young's double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing. PMID:26732751
Geometric reduction of dynamical nonlocality in nanoscale quantum circuits
NASA Astrophysics Data System (ADS)
Strambini, E.; Makarenko, K. S.; Abulizi, G.; de Jong, M. P.; van der Wiel, W. G.
2016-01-01
Nonlocality is a key feature discriminating quantum and classical physics. Quantum-interference phenomena, such as Young’s double slit experiment, are one of the clearest manifestations of nonlocality, recently addressed as dynamical to specify its origin in the quantum equations of motion. It is well known that loss of dynamical nonlocality can occur due to (partial) collapse of the wavefunction due to a measurement, such as which-path detection. However, alternative mechanisms affecting dynamical nonlocality have hardly been considered, although of crucial importance in many schemes for quantum information processing. Here, we present a fundamentally different pathway of losing dynamical nonlocality, demonstrating that the detailed geometry of the detection scheme is crucial to preserve nonlocality. By means of a solid-state quantum-interference experiment we quantify this effect in a diffusive system. We show that interference is not only affected by decoherence, but also by a loss of dynamical nonlocality based on a local reduction of the number of quantum conduction channels of the interferometer. With our measurements and theoretical model we demonstrate that this mechanism is an intrinsic property of quantum dynamics. Understanding the geometrical constraints protecting nonlocality is crucial when designing quantum networks for quantum information processing.
Voityuk, Alexander A
2008-03-21
The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the pi stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15 ns MD trajectories for several DNA oligomers, we calculate the average coupling squares V(2) and the energies of basepair triplets XG(+)Y and XA(+)Y, where X, Y=G, A, T, and C. For each of the 32 systems, 15,000 conformations separated by 1 ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B-DNA structure and show that in several important cases the couplings calculated for the idealized B-DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, approximately 0.07 eV, while the interstrand couplings are quite different. The energies of hole states G(+) and A(+) in the stack depend on the nature of the neighboring pairs. The XG(+)Y are by 0.5 eV more stable than XA(+)Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA. PMID:18361616
New methods for quantum mechanical reaction dynamics
Thompson, W.H. |
1996-12-01
Quantum mechanical methods are developed to describe the dynamics of bimolecular chemical reactions. We focus on developing approaches for directly calculating the desired quantity of interest. Methods for the calculation of single matrix elements of the scattering matrix (S-matrix) and initial state-selected reaction probabilities are presented. This is accomplished by the use of absorbing boundary conditions (ABC) to obtain a localized (L{sup 2}) representation of the outgoing wave scattering Green`s function. This approach enables the efficient calculation of only a single column of the S-matrix with a proportionate savings in effort over the calculation of the entire S-matrix. Applying this method to the calculation of the initial (or final) state-selected reaction probability, a more averaged quantity, requires even less effort than the state-to-state S-matrix elements. It is shown how the same representation of the Green`s function can be effectively applied to the calculation of negative ion photodetachment intensities. Photodetachment spectroscopy of the anion ABC{sup -} can be a very useful method for obtaining detailed information about the neutral ABC potential energy surface, particularly if the ABC{sup -} geometry is similar to the transition state of the neutral ABC. Total and arrangement-selected photodetachment spectra are calculated for the H{sub 3}O{sup -} system, providing information about the potential energy surface for the OH + H{sub 2} reaction when compared with experimental results. Finally, we present methods for the direct calculation of the thermal rate constant from the flux-position and flux-flux correlation functions. The spirit of transition state theory is invoked by concentrating on the short time dynamics in the area around the transition state that determine reactivity. These methods are made efficient by evaluating the required quantum mechanical trace in the basis of eigenstates of the Boltzmannized flux operator.
An Integrated Hierarchical Dynamic Quantum Secret Sharing Protocol
NASA Astrophysics Data System (ADS)
Mishra, Sandeep; Shukla, Chitra; Pathak, Anirban; Srikanth, R.; Venugopalan, Anu
2015-09-01
Generalizing the notion of dynamic quantum secret sharing (DQSS), a simplified protocol for hierarchical dynamic quantum secret sharing (HDQSS) is proposed and it is shown that the protocol can be implemented using any existing protocol of quantum key distribution, quantum key agreement or secure direct quantum communication. The security of this proposed protocol against eavesdropping and collusion attacks is discussed with specific attention towards the issues related to the composability of the subprotocols that constitute the proposed protocol. The security and qubit efficiency of the proposed protocol is also compared with that of other existing protocols of DQSS. Further, it is shown that it is possible to design a semi-quantum protocol of HDQSS and in principle, the protocols of HDQSS can be implemented using any quantum state. It is also noted that the completely orthogonal-state-based realization of HDQSS protocol is possible and that HDQSS can be experimentally realized using a large number of alternative approaches.
Bach, R.; Burnett, K.; D'Arcy, M.B.; Gardiner, S.A.
2005-03-01
We formulate a general method for the study of semiclassical-like dynamics in stable regions of a mixed phase space, in order to theoretically study the dynamics of quantum accelerator modes. In the simplest case, this involves determining solutions, which are stable when constrained to remain pure-state Gaussian wave packets, and then propagating them using a cumulant-based formalism. Using this methodology, we study the relative longevity, under different parameter regimes, of quantum accelerator modes. Within this attractively simple formalism, we are able to obtain good qualitative agreement with exact wave-function dynamics.
New Surface Hopping Methods in Quantum Dynamics
NASA Astrophysics Data System (ADS)
Qi, Peng
In molecular dynamics, the Born-Oppenheimer approximation yields a system of Schrodinger equations to characterize the evolution of the wave functions that can describe quantum transitions-referred as surface hopping-between different electronic potential energy surfaces. In this work, we develop three numerical methods for solving the so-called surface hopping problem. The first one is an Eulerian surface hopping method for the system of Schrodinger equations with conical crossing potentials. It is based on the semi-classical approximation governed by the Liouville equations, which are valid away from the conical crossing manifold. At the crossing manifold, electrons hop to another energy level with the probability determined by the Landau-Zener formula. This is formulated as a hopping condition for flux, which is then built into the numerical flux for solving the underlying Liouville equation for each energy level. The advantage of an Eulerian method is that it relies on a fixed number of partial differential equations with a uniform in time computational accuracy. The second one is a new method to compute the transition rate between the energy surfaces, which can be used for solving the system of Schrodinger equations with thin barriers. This method generalizes the first method, which relies on the Landau-Zener formula to obtain the transition coefficients. The third one is a hybrid method coupling a Schrodinger solver and a Gaussian beam method for the numerical simulation of quantum tunneling through surface hopping across electronic potential energy surfaces. The idea is to use a Schrodinger solver near potential barriers or zones where potential energy surfaces cross, and a Gaussian beam method-which is much more efficient than a direct Schrodinger solver-elsewhere. Numerical examples show that this method indeed captures quantum tunneling and surface hopping accurately, with a computational cost much lower than a direct quantum solver in the entire domain. In Chapter 5, the derivation of the Landau-Zener formula for a two-colliding-atom system is discussed in details. The use of the Wigner transform provides a clearer explanation of the limiting process. An interesting third order ODE system is solved numerically and analytically. A numerical way to generalize the Landau-Zener formula to include the interference phenomena is also explained with numerical examples.
Technology Transfer Automated Retrieval System (TEKTRAN)
In the crystal structure of cellulose Ibeta, disordered hydrogen (H) bonding can be represented by the average of two mutually exclusive H bonding schemes that have been designated A and B. An unanswered question is whether A and B interconvert dynamically, or whether they are static but present in ...
Protected quantum computing: interleaving gate operations with dynamical decoupling sequences.
Zhang, Jingfu; Souza, Alexandre M; Brandao, Frederico Dias; Suter, Dieter
2014-02-01
Implementing precise operations on quantum systems is one of the biggest challenges for building quantum devices in a noisy environment. Dynamical decoupling attenuates the destructive effect of the environmental noise, but so far, it has been used primarily in the context of quantum memories. Here, we experimentally demonstrate a general scheme for combining dynamical decoupling with quantum logical gate operations using the example of an electron-spin qubit of a single nitrogen-vacancy center in diamond. We achieve process fidelities >98% for gate times that are 2 orders of magnitude longer than the unprotected dephasing time T2. PMID:24580577
Zaragoza, I P.; Santamaria, Ruben
2002-10-10
Quantum molecular dynamics is used to investigate the cracking of a representative hydrocarbon of the paraffin family (n-heptane), analyzing the effects of temperature in the fragmentation of n-heptane when this compound is in the gas phase and inside a typical industrial catalyst (zeolite HZSM-5). The hydrocarbon structural and electronic features in the two environments are determined and compared. The results substantiate current views and exhibit the basic aspects in the cracking of n-heptane.
Wang, Dunyou; Huo, Winifred M.
2007-10-21
An eight dimensional time-dependent quantum dynamics wavepacket approach is performed for the study of the H₂+C₂H ! H + C₂H₂ reaction system on a new modified potential energy surface (PES) [Chem. Phys. Lett. 409, 249 (2005)]. This new potential energy surface is obtained by modifying Wang and Bowman's old PES [ J. Chem. Phys. 101, 8646 (1994)] based on the new ab initio calculation. This new modified PES has a much lower transition state barrier height at 2.29 kcal/mol than Wang and Bowman's old PES at 4.3 kcal/mol. This study shows the reactivity for this diatom-triatom reaction system is enchanced by vibrational excitations of H₂; whereas, the vibrational excitations of C₂H only have a small effect on the reactivity. Furthermore, the bending excitations of C₂H, comparing to the ground state reaction probability, hinder the reactivity. The comparison of the rate constant between this calculation and experimental results agree with each other very well. This comparison indicates that the new modified PES corrects the large barrier height problem in Wang and Bowman's old PES.
Decoherence dynamics of two charge qubits in vertically coupled quantum dots
Ben Chouikha, W.; Bennaceur, R.; Jaziri, S.
2007-12-15
The decoherence dynamics of two charge qubits in a double quantum dot is investigated theoretically. We consider the quantum dynamics of two interacting electrons in a vertically coupled quantum dot driven by an external electric field. We derive the equations of motion for the density matrix, in which the presence of an electron confined in the double dot represents one qubit. A Markovian approach to the dynamical evolution of the reduced density matrix is adopted. We evaluate the concurrence of two qubits in order to study the effect of acoustic phonons on the entanglement. We also show that the disentanglement effect depends on the double dot parameters and increases with the temperature.
Dynamic sensitivity of photon-dressed atomic ensemble with quantum criticality
Huang Jinfeng; Kuang Leman; Li Yong; Liao Jieqiao; Sun, C. P.
2009-12-15
We study the dynamic sensitivity of an atomic ensemble dressed by a single-mode cavity field (called a photon-dressed atomic ensemble), which is described by the Dicke model near the quantum critical point. It is shown that when an extra atom in a pure initial state passes through the cavity, the photon-dressed atomic ensemble will experience a quantum phase transition showing an explicit sudden change in its dynamics characterized by the Loschmidt echo of this quantum critical system. With such dynamic sensitivity, the Dicke model can resemble the cloud chamber for detecting a flying particle by the enhanced trajectory due to the classical phase transition.
Quantum dynamics of light-driven chiral molecular motors.
Yamaki, Masahiro; Nakayama, Shin-ichiro; Hoki, Kunihito; Kono, Hirohiko; Fujimura, Yuichi
2009-03-21
The results of theoretical studies on quantum dynamics of light-driven molecular motors with internal rotation are presented. Characteristic features of chiral motors driven by a non-helical, linearly polarized electric field of light are explained on the basis of symmetry argument. The rotational potential of the chiral motor is characterized by a ratchet form. The asymmetric potential determines the directional motion: the rotational direction is toward the gentle slope of the asymmetric potential. This direction is called the intuitive direction. To confirm the unidirectional rotational motion, results of quantum dynamical calculations of randomly-oriented molecular motors are presented. A theoretical design of the smallest light-driven molecular machine is presented. The smallest chiral molecular machine has an optically driven engine and a running propeller on its body. The mechanisms of transmission of driving forces from the engine to the propeller are elucidated by using a quantum dynamical treatment. The results provide a principle for control of optically-driven molecular bevel gears. Temperature effects are discussed using the density operator formalism. An effective method for ultrafast control of rotational motions in any desired direction is presented with the help of a quantum control theory. In this method, visible or UV light pulses are applied to drive the motor via an electronic excited state. A method for driving a large molecular motor consisting of an aromatic hydrocarbon is presented. The molecular motor is operated by interactions between the induced dipole of the molecular motor and the electric field of light pulses. PMID:19290336
Confined quantum Zeno dynamics of a watched atomic arrow
NASA Astrophysics Data System (ADS)
Signoles, Adrien; Facon, Adrien; Grosso, Dorian; Dotsenko, Igor; Haroche, Serge; Raimond, Jean-Michel; Brune, Michel; Gleyzes, Sébastien
2014-10-01
In a quantum world, a watched arrow never moves. This is the quantum Zeno effect. Repeatedly asking a quantum system `are you still in your initial state?' blocks its coherent evolution through measurement back-action. Quantum Zeno dynamics (QZD; refs , ) gives more freedom to the system. Instead of pinning it to a single state, it sets a border in its evolution space. Repeatedly asking the system `are you beyond the border?' makes this limit impenetrable. As the border can be designed by choosing the measured observable, QZD allows one to dynamically tailor the system's Hilbert space. Recent proposals, particularly in the cavity quantum electrodynamics context, highlight the interest of QZD for quantum state engineering tasks, which are the key to quantum-enabled technologies and quantum information processing. We report the observation of QZD in the 51-dimensional Hilbert space of a large angular momentum J = 25. Continuous selective interrogation limits the evolution of this angular momentum to an adjustable multi-dimensional subspace. This confined dynamics leads to the production of non-classical `Schrödinger cat' states, quantum superpositions of angular momenta pointing in different directions. These states are promising for sensitive metrology of electric and magnetic fields. This QZD approach could also be generalized to cavity and circuit quantum electrodynamics experiments by replacing the angular momentum with a photonic harmonic oscillator.
Dynamic homotopy and landscape dynamical set topology in quantum control
Dominy, Jason; Rabitz, Herschel
2012-08-15
We examine the topology of the subset of controls taking a given initial state to a given final state in quantum control, where 'state' may mean a pure state Double-Vertical-Line {psi}>, an ensemble density matrix {rho}, or a unitary propagator U(0, T). The analysis consists in showing that the endpoint map acting on control space is a Hurewicz fibration for a large class of affine control systems with vector controls. Exploiting the resulting fibration sequence and the long exact sequence of basepoint-preserving homotopy classes of maps, we show that the indicated subset of controls is homotopy equivalent to the loopspace of the state manifold. This not only allows us to understand the connectedness of 'dynamical sets' realized as preimages of subsets of the state space through this endpoint map, but also provides a wealth of additional topological information about such subsets of control space.
Sun, Zhaopeng; Yang, Chuanlu; Zheng, Yujun
2015-12-14
We present a detailed theoretical approach to investigate the laser-induced dissociation dynamics of a triatomic molecule on its electronic excited state in full dimensional case. In this method, the time evolution of the time-dependent system is propagated via combined the split operator method and the expansion of Chebyshev polynomials (or short-time Chebyshev propagation) and the system wave functions are expanded in terms of molecular rotational bases. As an example of the application of this formalism, the dissociation dynamics of H3(+)→H2(+)+H induced by ultrashort UV laser pulses are investigated on new Born-Oppenheimer potential energy surfaces. Our numerical results show that the signals of dissociation products will be easier to observe as the increasing of field strength. Driving by a 266 nm laser beam, the calculated central value of kinetic-energy-release is 2.04 eV which shows excellent agreement with the experimental estimation of 2.1 eV. When the H3(+) ion is rotationally excited, the spatial distribution of product fragments will become well converged. PMID:26671377
NASA Astrophysics Data System (ADS)
Sun, Zhaopeng; Yang, Chuanlu; Zheng, Yujun
2015-12-01
We present a detailed theoretical approach to investigate the laser-induced dissociation dynamics of a triatomic molecule on its electronic excited state in full dimensional case. In this method, the time evolution of the time-dependent system is propagated via combined the split operator method and the expansion of Chebyshev polynomials (or short-time Chebyshev propagation) and the system wave functions are expanded in terms of molecular rotational bases. As an example of the application of this formalism, the dissociation dynamics of H3 + → H2 + + H induced by ultrashort UV laser pulses are investigated on new Born-Oppenheimer potential energy surfaces. Our numerical results show that the signals of dissociation products will be easier to observe as the increasing of field strength. Driving by a 266 nm laser beam, the calculated central value of kinetic-energy-release is 2.04 eV which shows excellent agreement with the experimental estimation of 2.1 eV. When the H 3+ ion is rotationally excited, the spatial distribution of product fragments will become well converged.
NASA Astrophysics Data System (ADS)
Ge, Rong-Chun; Hughes, Stephen
2015-11-01
We study the quantum dynamics of two quantum dots (QDs) or artificial atoms coupled through the fundamental localized plasmon of a gold nanorod resonator. We derive an intuitive and efficient time-local master equation, in which the effect of the metal nanorod is taken into consideration self-consistently using a quasinormal mode (QNM) expansion technique of the photon Green function. Our efficient QNM technique offers an alternative and more powerful approach over the standard Jaynes-Cummings model, where the radiative decay, nonradiative decay, and spectral reshaping effect of the electromagnetic environment is rigorously included in a clear and transparent way. We also show how one can use our approach to compliment the approximate Jaynes-Cummings model in certain spatial regimes where it is deemed to be valid. We then present a study of the quantum dynamics and photoluminescence spectra of the two plasmon-coupled QDs. We first explore the non-Markovian regime, which is found to be important only on the ultrashort time scale of the plasmon mode which is about 40 fs. For the field free evolution case of excited QDs near the nanorod, we demonstrate how spatially separated QDs can be effectively coupled through the plasmon resonance and we show how frequencies away from the plasmon resonance can be more effective for coherently coupling the QDs. Despite the strong inherent dissipation of gold nanoresonators, we show that qubit entanglements as large as 0.7 can be achieved from an initially separate state, which has been limited to less than 0.5 in previous work for weakly coupled reservoirs. We also study the superradiance and subradiance decay dynamics of the QD pair. Finally, we investigate the rich quantum dynamics of QDs that are incoherently pumped, and study the polarization dependent behavior of the emitted photoluminescence spectrum where a double-resonance structure is observed due to the strong photon exchange interactions. Our general quantum plasmonics formalism can easily be extended to include multiple QDs interacting through the QNMs of metallic resonator structures, fully accounting for radiative and nonradiative coupling, as well as nonlinear light-matter interaction processes.
Quantum versus classical hyperfine-induced dynamics in a quantum dota)
NASA Astrophysics Data System (ADS)
Coish, W. A.; Loss, Daniel; Yuzbashyan, E. A.; Altshuler, B. L.
2007-04-01
In this article we analyze spin dynamics for electrons confined to semiconductor quantum dots due to the contact hyperfine interaction. We compare mean-field (classical) evolution of an electron spin in the presence of a nuclear field with the exact quantum evolution for the special case of uniform hyperfine coupling constants. We find that (in this special case) the zero-magnetic-field dynamics due to the mean-field approximation and quantum evolution are similar. However, in a finite magnetic field, the quantum and classical solutions agree only up to a certain time scale t <τc, after which they differ markedly.
Dynamics of multipartite quantum correlations in the qubit-reservoir system
NASA Astrophysics Data System (ADS)
Guo, Jin-Liang; Mi, Ying-Juan
2014-02-01
We study the dynamics of multipartite quantum correlations in terms of genuinely multipartite (GM) concurrence and global quantum discord in an N qubits system interacting with independent reservoirs. For the initial mixed GHZ-like state, we show that the multipartite quantum correlations initially in the qubits system can be completely transferred to the reservoirs. During this process, the GM entanglement exhibits sudden death for qubits and sudden birth for reservoirs, but the global quantum discord presents the asymptotic behavior. In this sense, the global quantum discord is more robust than GM entanglement in the evolution process. We put research emphasis on the effects induced by the amplitude ? of the initial state, purity p and the qubits number N. In addition, a sharp comparison between the dynamics of GM entanglement and that of global quantum discord in both Markovian and non-Markovian regimes is made.
NASA Astrophysics Data System (ADS)
Hele, Timothy J. H.; Willatt, Michael J.; Muolo, Andrea; Althorpe, Stuart C.
2015-05-01
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the "Classical Wigner" approximation. Here, we show that the further approximation of this "Matsubara dynamics" gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD). We show that CMD is a mean-field approximation to Matsubara dynamics, obtained by discarding (classical) fluctuations around the centroid, and that RPMD is the result of discarding a term in the Matsubara Liouvillian which shifts the frequencies of these fluctuations. These findings are consistent with previous numerical results and give explicit formulae for the terms that CMD and RPMD leave out.
Quantum tomography meets dynamical systems and bifurcations theory
NASA Astrophysics Data System (ADS)
Goyeneche, D.; de la Torre, A. C.
2014-06-01
A powerful tool for studying geometrical problems in Hilbert spaces is developed. We demonstrate the convergence and robustness of our method in every dimension by considering dynamical systems theory. This method provides numerical solutions to hard problems involving many coupled nonlinear equations in low and high dimensions (e.g., quantum tomography problem, existence and classification of Pauli partners, mutually unbiased bases, complex Hadamard matrices, equiangular tight frames, etc.). Additionally, this tool can be used to find analytical solutions and also to implicitly prove the existence of solutions. Here, we develop the theory for the quantum pure state tomography problem in finite dimensions but this approach is straightforwardly extended to the rest of the problems. We prove that solutions are always attractive fixed points of a nonlinear operator explicitly given. As an application, we show that the statistics collected from three random orthonormal bases is enough to reconstruct pure states from experimental (noisy) data in every dimension d ⩽ 32.
Rekik, Najeh; Freedman, Holly; Hanna, Gabriel; Hsieh, Chang-Yu
2013-04-14
We apply two approximate solutions of the quantum-classical Liouville equation (QCLE) in the mapping representation to the simulation of the laser-induced response of a quantum subsystem coupled to a classical environment. These solutions, known as the Poisson Bracket Mapping Equation (PBME) and the Forward-Backward (FB) trajectory solutions, involve simple algorithms in which the dynamics of both the quantum and classical degrees of freedom are described in terms of continuous variables, as opposed to standard surface-hopping solutions in which the classical degrees of freedom hop between potential energy surfaces dictated by the discrete adiabatic state of the quantum subsystem. The validity of these QCLE-based solutions is tested on a non-trivial electron transfer model involving more than two quantum states, a time-dependent Hamiltonian, strong subsystem-bath coupling, and an initial energy shift between the donor and acceptor states that depends on the strength of the subsystem-bath coupling. In particular, we calculate the time-dependent population of the photoexcited donor state in response to an ultrafast, on-resonance pump pulse in a three-state model of an electron transfer complex that is coupled asymmetrically to a bath of harmonic oscillators through the optically dark acceptor state. Within this approach, the three-state electron transfer complex is treated quantum mechanically, while the bath oscillators are treated classically. When compared to the more accurate QCLE-based surface-hopping solution and to the numerically exact quantum results, we find that the PBME solution is not capable of qualitatively capturing the population dynamics, whereas the FB solution is. However, when the subsystem-bath coupling is decreased (which also decreases the initial energy shift between the donor and acceptor states) or the initial shift is removed altogether, both the PBME and FB results agree better with the QCLE-based surface-hopping results. These findings highlight the challenges posed by various conditions such as a time-dependent external field, the strength of the subsystem-bath coupling, and the degree of asymmetry on the accuracy of the PBME and FB algorithms.
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
NASA Astrophysics Data System (ADS)
Prezhdo, Oleg V.; Rossky, Peter J.
1997-10-01
The impact of quantum decoherence and zero point motion on non-adiabatic transition rates in condensed matter systems is studied in relation to non-adiabatic (NA) molecular dynamics (MD) techniques. Both effects, and decoherence in particular, strongly influence the transition rate, while neither is accounted for by straightforward quantum-classical approaches. Quantum corrections to the quantum-classical results are rigorously introduced based on Kubo's generating function formulation of Fermi's Golden rule and the frozen Gaussian approximation for the nuclear wave functions. The development provides a one-to-one correspondence between the decoherence function and the Franck-Condon factor. The decoherence function defined in this paper corrects an error in our previous work [J. Chem. Phys. 104, 5942 (1996)]. The relationship between the short time approach and the real time NA MD is investigated and a specific prescription for incorporating quantum decoherence into NA simulations is given. The proposed scheme is applied to the hydrated electron. The rate of excited state non-radiative relaxation is found to be very sensitive to the decoherence time. Quantum coherence decays about 50% faster in H2O than in D2O, providing a theoretical rationalization for the lack of experimentally observed solvent isotope effect on the relaxation rate. Microscopic analysis of solvent mode contributions to the coherence decay shows that librational degrees of freedom are primarily responsible, due to the strong coupling between the electron and molecular rotations and to the small widths of the wave packets describing these modes. Zero point motion of the O-H bonds decreases the life time of the excited state of the hydrated electron by a factor of 1.3-1.5. The implications of the use of short time approximations for the NA transition rate and for the evolution of the nuclear wave functions are considered.
Quantum and classical dynamics in adiabatic computation
NASA Astrophysics Data System (ADS)
Crowley, P. J. D.; Äńurić, T.; Vinci, W.; Warburton, P. A.; Green, A. G.
2014-10-01
Adiabatic transport provides a powerful way to manipulate quantum states. By preparing a system in a readily initialized state and then slowly changing its Hamiltonian, one may achieve quantum states that would otherwise be inaccessible. Moreover, a judicious choice of final Hamiltonian whose ground state encodes the solution to a problem allows adiabatic transport to be used for universal quantum computation. However, the dephasing effects of the environment limit the quantum correlations that an open system can support and degrade the power of such adiabatic computation. We quantify this effect by allowing the system to evolve over a restricted set of quantum states, providing a link between physically inspired classical optimization algorithms and quantum adiabatic optimization. This perspective allows us to develop benchmarks to bound the quantum correlations harnessed by an adiabatic computation. We apply these to the D-Wave Vesuvius machine with revealing—though inconclusive—results.
(Studies in quantum field theory)
Not Available
1990-01-01
During the period 4/1/89--3/31/90 the theoretical physics group supported by Department of Energy Contract No. AC02-78ER04915.A015 and consisting of Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Senior Research Associate Visser has made progress in many areas of theoretical and mathematical physics. Professors Bender and Shrauner, Associate Professor Papanicolaou, Assistant Professor Ogilvie, and Research Associate Visser are currently conducting research in many areas of high energy theoretical and mathematical physics. These areas include: strong-coupling approximation; classical solutions of non-Abelian gauge theories; mean-field approximation in quantum field theory; path integral and coherent state representations in quantum field theory; lattice gauge calculations; the nature of perturbation theory in large order; quark condensation in QCD; chiral symmetry breaking; the 1/N expansion in quantum field theory; effective potential and action in quantum field theories, including OCD; studies of the early universe and inflation, and quantum gravity.
Liu, Tianhui; Zhang, Zhaojun; Fu, Bina; Yang, Xueming; Zhang, Dong H
2016-03-16
The mode-specific dynamics for the dissociative chemisorption of H2O on Cu(111) is first investigated by seven-dimensional quantum dynamics calculations, based on an accurately fitted potential energy surface (PES) recently developed by neural network fitting to DFT energy points. It is indicated that excitations in all three vibrational modes have a significant impact on reactivity, which are more efficacious than increasing the translational energy in promoting the reaction, with the largest enhancement for the excitation in the asymmetric stretching mode. There is large discrepancy between the six-dimensional reactivities with fixed azimuthal angles and seven-dimensional results, revealing that the 6D "flat surface" model cannot accurately characterize the reaction dynamics. The azimuthal angle-averaging approach is validated for vibrational excited states of the reactant, where the 7D mode-specific probability can be well reproduced by averaging the 6D azimuthal angle-fixed probabilities over 18 angles. PMID:26941197
Noether's theorem for dissipative quantum dynamical semi-groups
NASA Astrophysics Data System (ADS)
Gough, John E.; Ratiu, Tudor S.; Smolyanov, Oleg G.
2015-02-01
Noether's theorem on constants of the motion of dynamical systems has recently been extended to classical dissipative systems (Markovian semi-groups) by Baez and Fong [J. Math. Phys. 54, 013301 (2013)]. We show how to extend these results to the fully quantum setting of quantum Markov dynamics. For finite-dimensional Hilbert spaces, we construct a mapping from observables to completely positive maps that leads to the natural analogue of their criterion of commutativity with the infinitesimal generator of the Markov dynamics. Using standard results on the relaxation of states to equilibrium under quantum dynamical semi-groups, we are able to characterise the constants of the motion under quantum Markov evolutions in the infinite-dimensional setting under the usual assumption of existence of a stationary strictly positive density matrix. In particular, the Noether constants are identified with the fixed point of the Heisenberg picture semi-group.
Quantum mechanics emerging from stochastic dynamics of virtual particles
NASA Astrophysics Data System (ADS)
Tsekov, Roumen
2016-03-01
It is shown how quantum mechanics emerges from the stochastic dynamics of force carriers. It is demonstrated that the Moyal equation corresponds to dynamic correlations between the real particle momentum and the virtual particle position, which are not present in classical mechanics. This new concept throws light on the physical meaning of quantum theory, showing that the Planck constant square is a second-second position-momentum cross-cumulant.
NASA Astrophysics Data System (ADS)
Xu, Qing-Jun; Zhang, Shi-Ying
2016-03-01
We study the dynamics of quantum correlations involving entanglement and discord of two pairs of two-level atoms in cavity QED. In the model, two atoms A and C are coupled with a single-mode cavity field via Tavis-Cumming interaction at one location, and the same for B and D at another location. The two locations are connected by the entanglement of the atoms AB and CD while there are no any direct interactions between them. Through comparing the robustness of entanglement and discord of the atoms in various initial conditions of cavities, it is shown the discord is more robust than the entanglement and would be useful in quantum information technology.
Dynamics of incompatibility of quantum measurements in open systems
NASA Astrophysics Data System (ADS)
Addis, Carole; Heinosaari, Teiko; Kiukas, Jukka; Laine, Elsi-Mari; Maniscalco, Sabrina
2016-02-01
The nonclassical nature of quantum states, often illustrated using entanglement measures or quantum discord, constitutes a resource for quantum information protocols. However, the nonclassicality of a quantum system cannot be seen as a property of the state alone, as the set of available measurements used to extract information on the system is typically restricted. In this work we study how the nonclassicality of quantum measurements, quantified via their incompatibility, is influenced by quantum noise and how a non-Markovian environment can be useful for maintaining the measurement resources.
Curchod, Basile F E; Tavernelli, Ivano; Rothlisberger, Ursula
2011-02-28
The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is derived, which is also able to capture nuclear quantum effects that are missing in the traditional trajectory surface hopping approach based on the independent trajectory approximation. The use of correlated trajectories produces quantum dynamics, which is in principle exact and computationally very efficient. The method is first tested on a series of model potentials and then applied to study the molecular collision of H with H(2) using on-the-fly TDDFT potential energy surfaces and nonadiabatic coupling vectors. PMID:21264437
Hele, Timothy J. H.; Willatt, Michael J.; Muolo, Andrea; Althorpe, Stuart C.
2015-05-21
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the “Classical Wigner” approximation. Here, we show that the further approximation of this “Matsubara dynamics” gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD). We show that CMD is a mean-field approximation to Matsubara dynamics, obtained by discarding (classical) fluctuations around the centroid, and that RPMD is the result of discarding a term in the Matsubara Liouvillian which shifts the frequencies of these fluctuations. These findings are consistent with previous numerical results and give explicit formulae for the terms that CMD and RPMD leave out.
Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods.
Agostini, Federica; Min, Seung Kyu; Abedi, Ali; Gross, E K U
2016-05-10
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability of reproducing the spatial splitting of a nuclear wave packet in Ehrenfest-like dynamics. In the context of electronic nonadiabatic processes, these problems can result in wrong predictions for quantum populations and in unphysical outcomes for the nuclear dynamics. In this paper, we propose a solution to these issues by approximating the coupled electronic and nuclear equations within the framework of the exact factorization of the electron-nuclear wave function. We present a simple quantum-classical scheme based on coupled classical trajectories and test it against the full quantum mechanical solution from wave packet dynamics for some model situations which represent particularly challenging problems for the above-mentioned traditional methods. PMID:27030209
Programmable quantum simulation by dynamic Hamiltonian engineering
NASA Astrophysics Data System (ADS)
Hayes, David; Flammia, Steven T.; Biercuk, Michael J.
2014-08-01
Quantum simulation is a promising near term application for quantum information processors with the potential to solve computationally intractable problems using just a few dozen interacting qubits. A range of experimental platforms have recently demonstrated the basic functionality of quantum simulation applied to quantum magnetism, quantum phase transitions and relativistic quantum mechanics. However, in all cases, the physics of the underlying hardware restricts the achievable inter-particle interactions and forms a serious constraint on the versatility of the simulators. To broaden the scope of these analog devices, we develop a suite of pulse sequences that permit a user to efficiently realize average Hamiltonians that are beyond the native interactions of the system. Specifically, this approach permits the generation of all symmetrically coupled translation-invariant two-body Hamiltonians with homogeneous on-site terms, a class which includes all spin-1/2 XYZ chains, but generalized to include long-range couplings. Our work builds on previous work proving that universal simulation is possible using both entangling gates and single-qubit unitaries. We show that determining the appropriate ‘program’ of unitary pulse sequences which implements an arbitrary Hamiltonian transformation can be formulated as a linear program over functions defined by those pulse sequences, running in polynomial time and scaling efficiently in hardware resources. Our analysis extends from circuit model quantum information to adiabatic quantum evolutions, representing an important and broad-based success in applying functional analysis to the field of quantum information.
NASA Astrophysics Data System (ADS)
Oh, Seung Jae; Kang, Chul; Maeng, In Hee; Cho, Nam Ki; Song, Jin Dong; Choi, Won Jun; Lee, Jung Il; Son, Joo-Hiuk
2007-04-01
We have investigated the carrier transport dynamics of n-type modulation-doped InAs/GaAs quantum dots (QDs) using terahertz time-domain spectroscopy (THz TDS) in order to estimate the total number of electrons captured by the QDs. The THz transmission of the sample with QDs is larger than that of the sample without QDs, which implies that the conductivity of sample with QDs is lower than that without QDs. From the THz waveforms and subsequent analysis, the density and mobility of free electrons, which are not captured by the QDs, have been obtained.
A Time-Dependent Quantum Dynamics Study of the H2 + CH3 yields H + CH4 Reaction
NASA Technical Reports Server (NTRS)
Wang, Dunyou; Kwak, Dochan (Technical Monitor)
2002-01-01
We present a time-dependent wave-packet propagation calculation for the H2 + CH3 yields H + CH4 reaction in six degrees of freedom and for zero total angular momentum. Initial state selected reaction probability for different initial rotational-vibrational states are presented in this study. The cumulative reaction probability (CRP) is obtained by summing over initial-state-selected reaction probability. The energy-shift approximation to account for the contribution of degrees of freedom missing in the 6D calculation is employed to obtain an approximate full-dimensional CRP. Thermal rate constant is compared with different experiment results.
NASA Astrophysics Data System (ADS)
Dattani, Nikesh S.
2013-06-01
Functional quantum systems is an emerging research field which includes quantum engineering (the design of technologies that make use of quantum mechanics to outperform their classical counterparts, such as quantum computers, quantum communication devices, quantum thermometers, quantum telescopes, etc.) and the study of natural processes where quantum mechanics provides some improvement that cannot be realized with classical mechanics (possible examples are photosynthesis, animal navigation, the sense of smell, etc.). Being able to predict how a quantum mechanical system changes (ie, how its density matrix changes), given its hamiltonian, is paramount in quantum engineering as one needs to know which hamiltonian will give the desired outcome. Likewise, being able to predict density matrix dynamics in natural systems can help in understanding the system's mechanism, in controlling the system's processes, and can be helpful if designing a technology which attempts to mimic a natural process. State of the art techniques for calculating density matrix dynamics of functional quantum systems in real-time, and with numerically exact accuracy, have been developed over the last year. These techniques will be presented, followed by applications for quantum dot based quantum computing, and for calculating the 2D spectra of large biological systems.
Frictionless quantum quenches in ultracold gases: A quantum-dynamical microscope
Campo, A. de
2011-09-15
In this Rapid Communication, a method is proposed to spatially scale up a trapped ultracold gas while conserving the quantum correlations of the initial many-body state. For systems supporting self-similar dynamics, this is achieved by implementing an engineered finite-time quench of the harmonic trap, which induces a frictionless expansion of the gas and acts as a quantum dynamical microscope.
Quantum tunneling and vibrational dynamics of ultra-confined water
NASA Astrophysics Data System (ADS)
Kolesnikov, Alexander I.; Anovitz, Lawrence M.; Ehlers, Georg; Mamontov, Eugene; Podlesnyak, Andrey; Prisk, Timothy R.; Seel, Andrew; Reiter, George F.
2015-03-01
Vibrational dynamics of ultra-confined water in single crystals beryl, the structure of which contains ~ 5 Å diameter channels along the c-axis was studied with inelastic (INS), quasi-elastic (QENS) and deep inelastic (DINS) neutron scattering. The results reveal significantly anisotropic dynamical behavior of confined water, and show that effective potential experienced by water perpendicular to the channels is significantly softer than along them. The observed 7 peaks in the INS spectra (at energies 0.25 to 15 meV), based on their temperature and momentum transfer dependences, are explained by transitions between the split ground states of water in beryl due to water quantum tunneling between the 6-fold equivalent positions across the channels. DINS study of beryl at T=4.3 K shows narrow, anisotropic water proton momentum distribution with corresponding kinetic energy, EK=95 meV, which is much less than was previously observed in bulk water (~150 meV). We believe that the exceptionally small EK in beryl is a result of water quantum tunneling ∖ delocalization in the nanometer size confinement and weak water-cage interaction. The neutron experiment at ORNL was sponsored by the Sci. User Facilities Div., BES, U.S. DOE. This research was sponsored by the Div. Chemical Sci, Geosciences, and Biosciences, BES, U.S. DOE. The STFC RAL is thanked for access to ISIS neutron facilities.
Quantum molecular dynamics simulations of hydrogen production and solar cells
NASA Astrophysics Data System (ADS)
Mou, Weiwei
The global energy crisis presents two major challenges for scientists around the world: Producing cleaner energy which is sustainable for the environment; And improving the efficiency of energy production as well as consumption. It is crucial and yet elusive to understand the atomistic mechanisms and electronic properties, which are needed in order to tackle those challenges. Quantum molecular dynamics simulations and nonadiabatic quantum molecular dynamics are two of the dominant methods used to address the atomistic and electronic properties in various energy studies. This dissertation is an ensemble of three studies in energy research: (1) Hydrogen production from the reaction of aluminum clusters with water to provide a renewable energy cycle; (2) The photo-excited charge transfer and recombination at a quaterthiophene/zinc oxide interface to improve the power conversion efficiency of hybrid poly(3-hexylthiophene) (P3HT) /ZnO solar cells; and (3) the charge transfer at a rubrene/C60 interface to understand why phenyl groups in rubrene improve the performance of rubrene/C60 solar cells.
Quantum dynamics of tunneling dominated reactions at low temperatures
NASA Astrophysics Data System (ADS)
Hazra, Jisha; Balakrishnan, N.
2015-05-01
We report a quantum dynamics study of the Li + HF → LiF + H reaction at low temperatures of interest to cooling and trapping experiments. Contributions from non-zero partial waves are analyzed and results show narrow resonances in the energy dependence of the cross section that survive partial wave summation. The computations are performed using the ABC code and a simple modification of the ABC code that enables separate energy cutoffs for the reactant and product rovibrational energy levels is found to dramatically reduce the basis set size and computational expense. Results obtained using two ab initio electronic potential energy surfaces for the LiHF system show strong sensitivity to the choice of the potential. In particular, small differences in the barrier heights of the two potential surfaces are found to dramatically influence the reaction cross sections at low energies. Comparison with recent measurements of the reaction cross section (Bobbenkamp et al 2011 J. Chem. Phys. 135 204306) shows similar energy dependence in the threshold regime and an overall good agreement with experimental data compared to previous theoretical results. Also, usefulness of a recently introduced method for ultracold reactions that employ the quantum close-coupling method at short-range and the multichannel quantum defect theory at long-range, is demonstrated in accurately evaluating product state-resolved cross sections for D + H2 and H + D2 reactions.
Quantum dynamics in the bosonic Josephson junction
Chuchem, Maya; Cohen, Doron; Smith-Mannschott, Katrina; Hiller, Moritz; Kottos, Tsampikos; Vardi, Amichay
2010-11-15
We employ a semiclassical picture to study dynamics in a bosonic Josephson junction with various initial conditions. Phase diffusion of coherent preparations in the Josephson regime is shown to depend on the initial relative phase between the two condensates. For initially incoherent condensates, we find a universal value for the buildup of coherence in the Josephson regime. In addition, we contrast two seemingly similar on-separatrix coherent preparations, finding striking differences in their convergence to classicality as the number of particles increases.
Exciton Relaxation and Electron Transfer Dynamics of Semiconductor Quantum Dots
NASA Astrophysics Data System (ADS)
Liu, Cunming
Quantum dots (QDs), also referred to as colloidal semiconductor nanocrystals, exhibit unique electronic and optical properties arising from their three-dimensional confinement and strongly enhanced coulomb interactions. Developing a detailed understanding of the exciton relaxation dynamics within QDs is important not only for sake of exploring the fundamental physics of quantum confinement processes, but also for their applications. Ultrafast transient absorption (TA) spectroscopy, as a powerful tool to explore the relaxation dynamics of excitons, was employed to characterize the hot single/multiexciton relaxation dynamics at the first four exciton states of CdSe/CdZnS QDs. We observed for the first time that the hot hole can relax through two possible pathways: Intraband multiple phonon coupling and intrinsic defect trapping, with a lifetime of ˜7 ps. Additionally, an ultra-short component of ˜ 8 ps, directly associated with the Auger recombination of highly energetic exciton states, was discovered. After exploring the exciton relaxation inside QDs, ultrafast TA spectroscopy was further applied to study the electron transferring outside from QDs. By using a brand-new photocatalytic system consisting of CdSe QDs and Ni-dihydrolipoic acid (Ni-DHLA) catalyst, which has represented a robust photocatalysis of H2 from water, the photoinduced electron transfer (ET) dynamics between QD and the catalyst, one of most important steps during H2 generation, was studied. We found smaller bare CdSe QDs exhibit a better ET performance and CdS shelling on the bare QDs leads to worsen the ET. The calculations of effective mass approximation (EMA) and Marcus theory show the ET process is mainly dominated by driving force, electronic coupling strength and reorganization energy between QD and the catalyst.
NASA Astrophysics Data System (ADS)
Viola, Lorenza; Tannor, David
2011-08-01
Precisely characterizing and controlling the dynamics of realistic open quantum systems has emerged in recent years as a key challenge across contemporary quantum sciences and technologies, with implications ranging from physics, chemistry and applied mathematics to quantum information processing (QIP) and quantum engineering. Quantum control theory aims to provide both a general dynamical-system framework and a constructive toolbox to meet this challenge. The purpose of this special issue of Journal of Physics B: Atomic, Molecular and Optical Physics is to present a state-of-the-art account of recent advances and current trends in the field, as reflected in two international meetings that were held on the subject over the last summer and which motivated in part the compilation of this volume—the Topical Group: Frontiers in Open Quantum Systems and Quantum Control Theory, held at the Institute for Theoretical Atomic, Molecular and Optical Physics (ITAMP) in Cambridge, Massachusetts (USA), from 1-14 August 2010, and the Safed Workshop on Quantum Decoherence and Thermodynamics Control, held in Safed (Israel), from 22-27 August 2010. Initial developments in quantum control theory date back to (at least) the early 1980s, and have been largely inspired by the well-established mathematical framework for classical dynamical systems. As the above-mentioned meetings made clear, and as the burgeoning body of literature on the subject testifies, quantum control has grown since then well beyond its original boundaries, and has by now evolved into a highly cross-disciplinary field which, while still fast-moving, is also entering a new phase of maturity, sophistication, and integration. Two trends deserve special attention: on the one hand, a growing emphasis on control tasks and methodologies that are specifically motivated by QIP, in addition and in parallel to applications in more traditional areas where quantum coherence is nevertheless vital (such as, for instance, quantum control of chemical reactions or high-resolution magnetic resonance spectroscopy); on the other hand, an unprecedented demand for close coupling between theory and experiment, with theoretical developments becoming more and more attuned to and driven by experimental advances as different quantum technologies continue to evolve at an impressive pace in the laboratory. Altogether, these two trends account for several of the recurrent themes in this volume, as well as in the current quantum control literature as a whole: namely, the quest for control strategies that can attain the highest degree of precision and robustness possible, while striving for efficiency and, ultimately, optimality in achieving the intended control task under realistic operational constraints. From a theory standpoint, this makes it imperative to take into account increasingly more realistic control settings; to assess the quantitative impact of limited control resources and/or system knowledge; and to provide a rigorous and general foundation for existing experimental approaches in order to further enhance applicability and performance. From an experimental standpoint, renewed emphasis is in turn placed on validating theoretical predictions and benchmarking performance, so that the limiting constraints can be singled out for additional theoretical analysis and guidance. This ongoing cross-talk is clearly reflected in this collection, which brings together theoreticians and experimentalists, with a significant fraction of the papers reporting on combined quantum control theory-experiment efforts. While a precise categorization would neither be possible nor desirable, contributions to this volume have been loosely grouped into five broad sections. This grouping has been made in the hope that connections between different problems and/or technical approaches will become more transparent, facilitating the transfer of concepts and methods. The special issue opens with a section devoted to open-loop control methods, with special emphasis on dynamical decoupling (DD), which is becoming an increasingly important tool for decoherence control at the physical 'quantum firmware' level. In addition to including original research results, the first two articles, by Brion et al and Biercuk et al, also serve to pedagogically review some background in their respective subjects. In particular, Brion et al revisit one of the conceptually simplest approaches to open-loop manipulation of both closed and open quantum systems, nonholonomic control, motivated by its broad applicability to QIP settings. A special instance of open-loop control based on sequences of (nearly) instantaneous `bang-bang' pulses is addressed by Biercuk et al, who reformulate the simplest DD scenario, suppression of phase decoherence in a single qubit, as a filter-design problem. Peng et al report on the implementation of 'concatenated' DD for arbitrary single-qubit decoherence in the context of nuclear magnetic resonance QIP. A dedicated analysis of the performance of different DD schemes in the presence of realistic pulse errors is given by Wang and Dobrovitski. DD is also one of the strategies used by Lucamarini et al to reduce polarization decoherence in a photon qubit. These authors additionally report on the use of active feedback to counter transmission noise, effectively setting the stage for the second section, which is centered on closed-loop control. Unlike in open-loop control, measurement is an essential ingredient in closed-loop schemes aimed at both reliably identifying features of the target quantum system and further modifying its dynamics. The importance of directly measuring the spectrum of the underlying system-environment coupling is stressed by Almog et al, who show how this knowledge is crucial, in particular, for predicting the performance of DD sequences in experiments and for optimizing performance. Riofrio et al address a weak-measurement protocol for implementing quantum state tomography, which is a necessary 'primitive' for inferring the target quantum state and thereby diagnosing the control performance. Next, the impact of realistic control and system imperfections in continuous-time Markovian feedback strategies for rapid state preparation is analyzed by Combes and Wiseman. A prominent role is played in the special issue by optimal control (OC) approaches, reflecting their central importance for quantum control and QIP. The OC contributions have been divided into two separate sections, depending on whether the target dynamics is modeled as Hamiltonian (section 3) or dissipative (section 4), respectively. The contribution by Beltrani et al deals with `control landscapes', which provide a foundation for analyzing the performance of numerical OC algorithms and their robustness against control errors. Specifically, this paper characterizes geometric properties of the control landscape, relevant to the optimal control of state-to-state transitions. Application of OC theory to the problem of population transfer and coherence enhancement in Λ-systems is studied by Kumar et al, whereas Goerz et al report on the OC-design of a high-fidelity controlled phase-gate in atomic qubits. The robustness of an OC solution is specifically addressed by Negretti et al, along with an approach for identifying easily implementable while still 'close-to-optimal' control pulses. Powerful relaxation-optimized OC schemes (based on so-called opengrape algorithms) for generating unitary target gates in the presence of known dissipation parameters are discussed by Schulte-Herbrüggen et al. Next, Lapert et al report on the problem of time-optimal control of spin-1/2 systems undergoing Bloch relaxation dynamics, highlighting the crucial role played by singular extremals in the control synthesis. Alternative approaches for optimized control of qubits exposed to various decoherence processes are developed by Esher et al and Xue et al, based on a perturbative 'bath-optimized' formalism and on numerical optimization via a genetic algorithm, respectively. Testifying to the richness of the field, the volume concludes with four contributions that address a diverse range of problems. The exploitation of properties of adiabatic quantum evolutions is common to the first two papers. In particular, Legthtas et al offer a rigorous explanation for the robustness of a control protocol, chirped pulsing, that is widely employed in 'adiabatic rapid passage' experiments, while Han et al present a theoretical framework for adiabatic Raman photo-association schemes relevant to ultracold atomic systems. In the context of cavity quantum electrodynamics, Montenegro and Orszag describe how to engineer a system of two atoms coupled to distant lossy cavities so that stable atomic entanglement is generated. Finally, still very little is known about the physical mechanisms that are responsible for and control the experimentally observed 'coherent' features of transport phenomena in biological systems. The last contribution by Alicki and Giraldi analyzes energy transport in dynamical systems that can be modeled as 'quantum networks', and points to this fascinating emerging frontier. It is our hope that the above papers may help readers to gain an overview of some of the main trends in current quantum control efforts, both theoretical and experimental. In closing, we take the opportunity to thank the organizations which sponsored the above-mentioned ITAMP Topical Group (the United States National Science Foundation and Harvard University) and the Safed Workshop (the Israeli Science Foundation, the Safed Scientific Workshop program, CECAM and ACAM). Last but not least our sincere gratitude goes to all of the contributors to the volume and the reviewers as well as the J. Phys. B staff, for their respective efforts in preparing the papers and ensuring the overall quality of this special issue.
NASA Astrophysics Data System (ADS)
Bates, Brandon D.
The geometric defects associated with open strings have become a mainstay in the arsenal of the string theorist. These objects are intimately tied to the properties of spacetime. D-branes have been well studied in the nineties and orientifolds are only now been thoroughly investigated. This thesis is built on two different studies. The first, done with Koenraad Schalm and Chuck Doran attempts to analyze the possible Orientifolds and their moduli, starting from Gepner models of the spacetime. The main focus was on elliptical compactifications, as this could be used as building block for more complex geometries. It is noteworthy that the orientifolds place constraints on the possible spacetime geometries, whilst also being characterized by the geometrical nature of the involutions defining them. The second study of this thesis, which was done with Frederik Denef, is on the low energy manifestations of D-branes as supergravity attractor solutions. Four dimensional N = 2 supergravity has regular, stationary, asymptotically flat BPS solutions with intrinsic angular momentum, describing bound states of separate extremal black holes with mutually nonlocal charges. Though the existence and some properties of these solutions were established some time ago, fully explicit analytic solutions were lacking thus far. In this study this gap is filled. We found that in general explicit solutions can be constructed whenever an explicit formula is known in the theory at hand for the Bekenstein-Hawking entropy of a single black hole as a function of its charges, and illustrated this with some simple examples. We also found an example of moduli-dependent black hole entropy.
Godsi, Oded; Collins, Michael A; Peskin, Uri
2010-03-28
A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree scheme during the Grow process. The sampling algorithm is formulated and applied for three representative test cases, demonstrating the recovery of analytic potentials by the interpolated ones, and the convergence of a dynamic observable. PMID:20370113
Godsi, Oded; Peskin, Uri; Collins, Michael A.
2010-03-28
A quantum sampling algorithm for the interpolation of diabatic potential energy matrices by the Grow method is introduced. The new procedure benefits from penetration of the wave packet into classically forbidden regions, and the accurate quantum mechanical description of nonadiabatic transitions. The increased complexity associated with running quantum dynamics is reduced by using approximate low order expansions of the nuclear wave function within a Multi-configuration time-dependent Hartree scheme during the Grow process. The sampling algorithm is formulated and applied for three representative test cases, demonstrating the recovery of analytic potentials by the interpolated ones, and the convergence of a dynamic observable.
Lectures on Dynamical Models for Quantum Measurements
NASA Astrophysics Data System (ADS)
Nieuwenhuizen, Theo M.; Perarnau-Llobet, Martí Balian, Roger
2015-10-01
In textbooks, ideal quantum measurements are described in terms of the tested system only by the collapse postulate and Born's rule. This level of description offers a rather flexible position for the interpretation of quantum mechanics. Here we analyse an ideal measurement as a process of interaction between the tested system S and an apparatus A, so as to derive the properties postulated in textbooks. We thus consider within standard quantum mechanics the measurement of a quantum spin component ŝz by an apparatus A, being a magnet coupled to a bath. We first consider the evolution of the density operator of S+A describing a large set of runs of the measurement process. The approach describes the disappearance of the off-diagonal terms ("truncation") of the density matrix as a physical effect due to A, while the registration of the outcome has classical features due to the large size of the pointer variable, the magnetisation. A quantum ambiguity implies that the density matrix at the final time can be decomposed on many bases, not only the one of the measurement. This quantum oddity prevents to connect individual outcomes to measurements, a difficulty known as the "measurement problem". It is shown that it is circumvented by the apparatus as well, since the evolution in a small time interval erases all decompositions, except the one on the measurement basis. Once one can derive the outcome of individual events from quantum theory, the so-called "collapse of the wave function" or the "reduction of the state" appears as the result of a selection of runs among the original large set. Hence nothing more than standard quantum mechanics is needed to explain features of measurements. The employed statistical formulation is advocated for the teaching of quantum theory.
Dynamics and protection of tripartite quantum correlations in a thermal bath
Guo, Jin-Liang Wei, Jin-Long
2015-03-15
We study the dynamics and protection of tripartite quantum correlations in terms of genuinely tripartite concurrence, lower bound of concurrence and tripartite geometric quantum discord in a three-qubit system interacting with independent thermal bath. By comparing the dynamics of entanglement with that of quantum discord for initial GHZ state and W state, we find that W state is more robust than GHZ state, and quantum discord performs better than entanglement against the decoherence induced by the thermal bath. When the bath temperature is low, for the initial GHZ state, combining weak measurement and measurement reversal is necessary for a successful protection of quantum correlations. But for the initial W state, the protection depends solely upon the measurement reversal. In addition, the protection cannot usually be realized irrespective of the initial states as the bath temperature increases.
Dynamic Structure Factor in BCC Helium from Quantum Monte Carlo
NASA Astrophysics Data System (ADS)
Arovas, Daniel; Gazit, Snir; Podolsky, Daniel; Auerbach, Assa; Nonne, Heloise
2014-03-01
An unexpected optic-like mode has been observed by inelastic neutron scattering in BCC Helium-4. We report on worm algorithm quantum Monte Carlo calculations of the dynamic structure factor in order to compare with experiment. A theoretical model based on a dynamical Landau-Ginzburg action is also analyzed. Israel Science Foundation, US-Israel Binational Science Foundation
Quantum-like model of unconscious–conscious dynamics
Khrennikov, Andrei
2015-01-01
We present a quantum-like model of sensation–perception dynamics (originated in Helmholtz theory of unconscious inference) based on the theory of quantum apparatuses and instruments. We illustrate our approach with the model of bistable perception of a particular ambiguous figure, the Schröder stair. This is a concrete model for unconscious and conscious processing of information and their interaction. The starting point of our quantum-like journey was the observation that perception dynamics is essentially contextual which implies impossibility of (straightforward) embedding of experimental statistical data in the classical (Kolmogorov, 1933) framework of probability theory. This motivates application of nonclassical probabilistic schemes. And the quantum formalism provides a variety of the well-approved and mathematically elegant probabilistic schemes to handle results of measurements. The theory of quantum apparatuses and instruments is the most general quantum scheme describing measurements and it is natural to explore it to model the sensation–perception dynamics. In particular, this theory provides the scheme of indirect quantum measurements which we apply to model unconscious inference leading to transition from sensations to perceptions. PMID:26283979
Acceleration of adiabatic quantum dynamics in electromagnetic fields
Masuda, Shumpei; Nakamura, Katsuhiro
2011-10-15
We show a method to accelerate quantum adiabatic dynamics of wave functions under electromagnetic field (EMF) by developing the preceding theory [Masuda and Nakamura, Proc. R. Soc. London Ser. A 466, 1135 (2010)]. Treating the orbital dynamics of a charged particle in EMF, we derive the driving field which accelerates quantum adiabatic dynamics in order to obtain the final adiabatic states in any desired short time. The scheme is consolidated by describing a way to overcome possible singularities in both the additional phase and driving potential due to nodes proper to wave functions under EMF. As explicit examples, we exhibit the fast forward of adiabatic squeezing and transport of excited Landau states with nonzero angular momentum, obtaining the result consistent with the transitionless quantum driving applied to the orbital dynamics in EMF.
Optimal dynamics for quantum-state and entanglement transfer through homogeneous quantum systems
Banchi, L.; Apollaro, T. J. G.; Cuccoli, A.; Vaia, R.; Verrucchi, P.
2010-11-15
The capability of faithfully transmit quantum states and entanglement through quantum channels is one of the key requirements for the development of quantum devices. Different solutions have been proposed to accomplish such a challenging task, which, however, require either an ad hoc engineering of the internal interactions of the physical system acting as the channel or specific initialization procedures. Here we show that optimal dynamics for efficient quantum-state and entanglement transfer can be attained in generic quantum systems with homogeneous interactions by tuning the coupling between the system and the two attached qubits. We devise a general procedure to determine the optimal coupling, and we explicitly implement it in the case of a channel consisting of a spin-(1/2)XY chain. The quality of quantum-state and entanglement transfer is found to be very good and, remarkably, almost independent of the channel length.
Quantum Information Biology: From Theory of Open Quantum Systems to Adaptive Dynamics
NASA Astrophysics Data System (ADS)
Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu; Yamato, Ichiro
This chapter reviews quantum(-like) information biology (QIB). Here biology is treated widely as even covering cognition and its derivatives: psychology and decision making, sociology, and behavioral economics and finances. QIB provides an integrative description of information processing by bio-systems at all scales of life: from proteins and cells to cognition, ecological and social systems. Mathematically QIB is based on the theory of adaptive quantum systems (which covers also open quantum systems). Ideologically QIB is based on the quantum-like (QL) paradigm: complex bio-systems process information in accordance with the laws of quantum information and probability. This paradigm is supported by plenty of statistical bio-data collected at all bio-scales. QIB re ects the two fundamental principles: a) adaptivity; and, b) openness (bio-systems are fundamentally open). In addition, quantum adaptive dynamics provides the most generally possible mathematical representation of these principles.
Quantum Langevin approach for non-Markovian quantum dynamics of the spin-boson model
NASA Astrophysics Data System (ADS)
Zhou, Zheng-Yang; Chen, Mi; Yu, Ting; You, J. Q.
2016-02-01
One longstanding difficult problem in quantum dissipative dynamics is to solve the spin-boson model in a non-Markovian regime where a tractable systematic master equation does not exist. The spin-boson model is particularly important due to its crucial applications in quantum noise control and manipulation as well as its central role in developing quantum theories of open systems. Here we solve this important model by developing a non-Markovian quantum Langevin approach. By projecting the quantum Langevin equation onto the coherent states of the bath, we can derive a set of non-Markovian quantum Bloch equations containing no explicit noise variables. This special feature offers a tremendous advantage over the existing stochastic Schrödinger equations in numerical simulations. The physical significance and generality of our approach are briefly discussed.
Quantum and semiclassical study of magnetic quantum dots
NASA Astrophysics Data System (ADS)
Kocsis, Bence; Palla, Gergely; Cserti, József
2005-02-01
We study the energy level structure of two-dimensional charged particles in a circular quantum dot in inhomogeneous magnetic fields. In this system, the magnetic field is zero inside the dot and constant outside. Such a device can be fabricated with present-day technology. We present detailed semiclassical studies of such magnetic quantum dot systems and provide a comparison with exact quantum calculations. In the semiclassical approach we apply the Berry-Tabor formula for the density of states and the Borh-Sommerfeld quantization rules. In both cases we found good agreement with the exact spectrum in the weak magnetic field limit. The energy spectrum for a given missing flux quantum is classified in six possible classes of orbits and summarized in a so-called phase diagram. We also investigate the current flow patterns of different quantum states and show a clear correspondence with classical trajectories.
Stochastic Approximation of Dynamical Exponent at Quantum Critical Point
NASA Astrophysics Data System (ADS)
Suwa, Hidemaro; Yasuda, Shinya; Todo, Synge
We have developed a unified finite-size scaling method for quantum phase transitions that requires no prior knowledge of the dynamical exponent z. During a quantum Monte Carlo simulation, the temperature is automatically tuned by the Robbins-Monro stochastic approximation method, being proportional to the lowest gap of the finite-size system. The dynamical exponent is estimated in a straightforward way from the system-size dependence of the temperature. As a demonstration of our novel method, the two-dimensional S = 1 / 2 quantum XY model, or equivalently the hard-core boson system, in uniform and staggered magnetic fields is investigated in the combination of the world-line quantum Monte Carlo worm algorithm. In the absence of a uniform magnetic field, we obtain the fully consistent result with the Lorentz invariance at the quantum critical point, z = 1 . Under a finite uniform magnetic field, on the other hand, the dynamical exponent becomes two, and the mean-field universality with effective dimension (2+2) governs the quantum phase transition. We will discuss also the system with random magnetic fields, or the dirty boson system, bearing a non-trivial dynamical exponent.Reference: S. Yasuda, H. Suwa, and S. Todo Phys. Rev. B 92, 104411 (2015); arXiv:1506.04837
NASA Astrophysics Data System (ADS)
Garashchuk, Sophya
2014-03-01
A massively parallel, direct quantum molecular dynamics method is described. The method combines a quantum trajectory (QT) representation of the nuclear wavefunction discretized into an ensemble of trajectories with an electronic structure (ES) description of electrons, namely using the Density Functional Tight Binding (DFTB) theory. Quantum nuclear effects are included into the dynamics of the nuclei via quantum corrections to the classical forces. To reduce computational cost and increase numerical accuracy, the quantum corrections to dynamics resulting from localization of the nuclear wavefunction are computed approximately and included into selected degrees of freedom representing light particles where the quantum effects are expected to be the most pronounced. A massively parallel implementation, based on the Message Passing Interface allows for efficient simulations of ensembles of thousands of trajectories at once. The QTES-DFTB dynamics approach is employed to study the role of quantum nuclear effects on the interaction of hydrogen with a model graphene sheet, revealing that neglect of nuclear effects can lead to an overestimation of adsorption. Supported by the National Science Foundation and the Petroleum Research Fund of the American Chemical Society.
Many-Body Quantum Spin Dynamics with Monte Carlo Trajectories on a Discrete Phase Space
NASA Astrophysics Data System (ADS)
Schachenmayer, J.; Pikovski, A.; Rey, A. M.
2015-01-01
Interacting spin systems are of fundamental relevance in different areas of physics, as well as in quantum information science and biology. These spin models represent the simplest, yet not fully understood, manifestation of quantum many-body systems. An important outstanding problem is the efficient numerical computation of dynamics in large spin systems. Here, we propose a new semiclassical method to study many-body spin dynamics in generic spin lattice models. The method is based on a discrete Monte Carlo sampling in phase space in the framework of the so-called truncated Wigner approximation. Comparisons with analytical and numerically exact calculations demonstrate the power of the technique. They show that it correctly reproduces the dynamics of one- and two-point correlations and spin squeezing at short times, thus capturing entanglement. Our results open the possibility to study the quantum dynamics accessible to recent experiments in regimes where other numerical methods are inapplicable.
Globus, Gordon
2015-12-01
Heideggerian theory is retrieved as a dynamics, the "Godly event" of das Ereignis ("enowning"), which is unexpectedly compatible with a version of quantum brain dynamics. In both the "between" (das Zwischen) has the fundamental role of the dis-closure that is Existenz. Heidegger's harsh critique of technology and science does not apply to revolutionary quantum brain dynamics. The crossing between Heidegger and quantum brain dynamics, as well as one fundamental ontological difference, illuminates both. To our surprise this difference turns out, contra Heidegger, to be monadological. The monadological conception is applied to long-standing problematics of measurement in quantum physics and consciousness in philosophy. Heideggerian Existenz is affirmed as fundamentally non-computational but is reformulated as a dynamical process of monadological dis-closure that radically deconstructs transcendent world. PMID:26193172
Critical phenomena of dynamical delocalization in a quantum Anderson map
NASA Astrophysics Data System (ADS)
Yamada, Hiroaki S.; Matsui, Fumihiro; Ikeda, Kensuke S.
2015-12-01
Using a quantum map version of the one-dimensional Anderson model, the localization-delocalization transition of quantum diffusion induced by coherent dynamical perturbation is investigated in comparison with the quantum standard map. Existence of critical phenomena, which depends on the number of frequency component M , is demonstrated. Diffusion exponents agree with theoretical prediction for the transition, but the critical exponent of the localization length deviates from it with increase in the M . The critical power ɛc of the normalized perturbation at the transition point remarkably decreases as ɛc˜(M-1 ) -1 .
Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations
Giorgi, G.L.; Roncaglia, M.; Raffa, F.A.; Genovese, M.
2015-10-15
During the long course of evolution, nature has learnt how to exploit quantum effects. In fact, recent experiments reveal the existence of quantum processes whose coherence extends over unexpectedly long time and space ranges. In particular, photosynthetic processes in light-harvesting complexes display a typical oscillatory dynamics ascribed to quantum coherence. Here, we consider the simple model where a dimer made of two chromophores is strongly coupled with a quasi-resonant vibrational mode. We observe the occurrence of wide oscillations of genuine quantum correlations, between electronic excitations and the environment, represented by vibrational bosonic modes. Such a quantum dynamics has been unveiled through the calculation of the negativity of entanglement and the discord, indicators widely used in quantum information for quantifying the resources needed to realize quantum technologies. We also discuss the possibility of approximating additional weakly-coupled off-resonant vibrational modes, simulating the disturbances induced by the rest of the environment, by a single vibrational mode. Within this approximation, one can show that the off-resonant bath behaves like a classical source of noise.
Stochastic approximation of dynamical exponent at quantum critical point
NASA Astrophysics Data System (ADS)
Yasuda, Shinya; Suwa, Hidemaro; Todo, Synge
2015-09-01
We have developed a unified finite-size scaling method for quantum phase transitions that requires no prior knowledge of the dynamical exponent z . During a quantum Monte Carlo simulation, the temperature is automatically tuned by the Robbins-Monro stochastic approximation method, being proportional to the lowest gap of the finite-size system. The dynamical exponent is estimated in a straightforward way from the system-size dependence of the temperature. As a demonstration of our novel method, the two-dimensional S =1 /2 quantum X Y model in uniform and staggered magnetic fields is investigated in the combination of the world-line quantum Monte Carlo worm algorithm. In the absence of a uniform magnetic field, we obtain the fully consistent result with the Lorentz invariance at the quantum critical point, z =1 , i.e., the three-dimensional classical X Y universality class. Under a finite uniform magnetic field, on the other hand, the dynamical exponent becomes two, and the mean-field universality with effective dimension (2 +2 ) governs the quantum phase transition.
Sensing of molecules using quantum dynamics.
Migliore, Agostino; Naaman, Ron; Beratan, David N
2015-05-12
We design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features give these devices favorable characteristics, such as enhanced sensitivity and selectivity. Using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures. PMID:25911636
Sensing of molecules using quantum dynamics
Migliore, Agostino; Naaman, Ron; Beratan, David N.
2015-01-01
We design sensors where information is transferred between the sensing event and the actuator via quantum relaxation processes, through distances of a few nanometers. We thus explore the possibility of sensing using intrinsically quantum mechanical phenomena that are also at play in photobiology, bioenergetics, and information processing. Specifically, we analyze schemes for sensing based on charge transfer and polarization (electronic relaxation) processes. These devices can have surprising properties. Their sensitivity can increase with increasing separation between the sites of sensing (the receptor) and the actuator (often a solid-state substrate). This counterintuitive response and other quantum features give these devices favorable characteristics, such as enhanced sensitivity and selectivity. Using coherent phenomena at the core of molecular sensing presents technical challenges but also suggests appealing schemes for molecular sensing and information transfer in supramolecular structures. PMID:25911636
Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J.; Chemistry; Univ. of California at Los Angeles
2007-06-21
Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Angstrom x 18 Angstrom x 18 Angstrom matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer ({approx}18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess electron density with the frontier orbitals of the first-shell solvent molecules cannot explain the observed magnetic, vibrational, and electronic properties of this species. Despite the need for multielectron effects to explain these important properties, the ensemble-averaged radial wavefunctions and energetics of the highest occupied and three lowest unoccupied orbitals of the hydrated electrons in our hybrid model are close to the s- and p-like states obtained in one-electron models. Thus, one-electron models can provide a remarkably good approximation to the multielectron picture of the hydrated electron for many applications; indeed, the two approaches appear to be complementary.
Dynamical response theory for driven-dissipative quantum systems
NASA Astrophysics Data System (ADS)
Campos Venuti, Lorenzo; Zanardi, Paolo
2016-03-01
We discuss dynamical response theory of driven-dissipative quantum systems described by Markovian master equations generating semigroups of maps. In this setting thermal equilibrium states are replaced by nonequilibrium steady states, and dissipative perturbations are considered in addition to the Hamiltonian ones. We derive explicit expressions for the linear dynamical response functions for generalized dephasing channels and for Davies thermalizing generators. We introduce the notion of maximal harmonic response and compute it exactly for a single-qubit channel. Finally, we analyze linear response near dynamical phase transitions in quasifree open quantum systems. It is found that the effect of the dynamical phase transition shows up in a peak at the edge of the spectrum in the imaginary part of the dynamical response function.
Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?
Jang, Seogjoo; Sinitskiy, Anton V.; Voth, Gregory A.
2014-04-21
The ring polymer molecular dynamics (RPMD) method has gained popularity in recent years as a simple approximation for calculating real time quantum correlation functions in condensed media. However, the extent to which RPMD captures real dynamical quantum effects and why it fails under certain situations have not been clearly understood. Addressing this issue has been difficult in the absence of a genuine justification for the RPMD algorithm starting from the quantum Liouville equation. To this end, a new and exact path integral formalism for the calculation of real time quantum correlation functions is presented in this work, which can serve as a rigorous foundation for the analysis of the RPMD method as well as providing an alternative derivation of the well established centroid molecular dynamics method. The new formalism utilizes the cyclic symmetry of the imaginary time path integral in the most general sense and enables the expression of Kubo-transformed quantum time correlation functions as that of physical observables pre-averaged over the imaginary time path. Upon filtering with a centroid constraint function, the formulation results in the centroid dynamics formalism. Upon filtering with the position representation of the imaginary time path integral, we obtain an exact quantum dynamics formalism involving the same variables as the RPMD method. The analysis of the RPMD approximation based on this approach clarifies that an explicit quantum dynamical justification does not exist for the use of the ring polymer harmonic potential term (imaginary time kinetic energy) as implemented in the RPMD method. It is analyzed why this can cause substantial errors in nonlinear correlation functions of harmonic oscillators. Such errors can be significant for general correlation functions of anharmonic systems. We also demonstrate that the short time accuracy of the exact path integral limit of RPMD is of lower order than those for finite discretization of path. The present quantum dynamics formulation also serves as the basis for developing new quantum dynamical methods that utilize the cyclic nature of the imaginary time path integral.
Noise-resilient quantum evolution steered by dynamical decoupling
Liu, Gang-Qin; Po, Hoi Chun; Du, Jiangfeng; Liu, Ren-Bao; Pan, Xin-Yu
2013-01-01
Realistic quantum computing is subject to noise. Therefore, an important frontier in quantum computing is to implement noise-resilient quantum control over qubits. At the same time, dynamical decoupling can protect the coherence of qubits. Here we demonstrate non-trivial quantum evolution steered by dynamical decoupling control, which simultaneously suppresses noise effects. We design and implement a self-protected controlled-NOT gate on the electron spin of a nitrogen-vacancy centre and a nearby carbon-13 nuclear spin in diamond at room temperature, by employing an engineered dynamical decoupling control on the electron spin. Final state fidelity of 0.91(1) is observed in preparation of a Bell state using the gate. At the same time, the qubit coherence time is elongated at least 30 fold. The design scheme does not require the dynamical decoupling control to commute with the qubit interaction and therefore works for general qubit systems. This work marks a step towards implementing realistic quantum computing systems. PMID:23912335
Noise-resilient quantum evolution steered by dynamical decoupling.
Liu, Gang-Qin; Po, Hoi Chun; Du, Jiangfeng; Liu, Ren-Bao; Pan, Xin-Yu
2013-01-01
Realistic quantum computing is subject to noise. Therefore, an important frontier in quantum computing is to implement noise-resilient quantum control over qubits. At the same time, dynamical decoupling can protect the coherence of qubits. Here we demonstrate non-trivial quantum evolution steered by dynamical decoupling control, which simultaneously suppresses noise effects. We design and implement a self-protected controlled-NOT gate on the electron spin of a nitrogen-vacancy centre and a nearby carbon-13 nuclear spin in diamond at room temperature, by employing an engineered dynamical decoupling control on the electron spin. Final state fidelity of 0.91(1) is observed in preparation of a Bell state using the gate. At the same time, the qubit coherence time is elongated at least 30 fold. The design scheme does not require the dynamical decoupling control to commute with the qubit interaction and therefore works for general qubit systems. This work marks a step towards implementing realistic quantum computing systems. PMID:23912335
Dynamical phase transitions as a resource for quantum enhanced metrology
NASA Astrophysics Data System (ADS)
Macieszczak, Katarzyna; GuÅ£ǎ, Mǎdǎlin; Lesanovsky, Igor; Garrahan, Juan P.
2016-02-01
We consider the general problem of estimating an unknown control parameter of an open quantum system. We establish a direct relation between the evolution of both system and environment and the precision with which the parameter can be estimated. We show that when the open quantum system undergoes a first-order dynamical phase transition the quantum Fisher information (QFI), which gives the upper bound on the achievable precision of any measurement of the system and environment, becomes quadratic in observation time (cf. "Heisenberg scaling"). In fact, the QFI is identical to the variance of the dynamical observable that characterizes the phases that coexist at the transition, and enhanced scaling is a consequence of the divergence of the variance of this observable at the transition point. This identification makes it possible to establish the finite time scaling of the QFI. Near the transition the QFI is quadratic in time for times shorter than the correlation time of the dynamics. In the regime of enhanced scaling the optimal measurement whose precision is given by the QFI involves measuring both system and output. As a particular realization of these ideas, we describe a theoretical scheme for quantum enhanced estimation of an optical phase shift using the photons being emitted from a quantum system near the coexistence of dynamical phases with distinct photon emission rates.
Dynamically self-regular quantum harmonic black holes
NASA Astrophysics Data System (ADS)
Spallucci, Euro; Smailagic, Anais
2015-04-01
The recently proposed UV self-complete quantum gravity program is a new and very interesting way to envision Planckian/trans-Planckian physics. In this new framework, high energy scattering is dominated by the creation of micro black holes, and it is experimentally impossible to probe distances shorter than the horizon radius. In this letter we present a model which realizes this idea through the creation of self-regular quantum black holes admitting a minimal size extremal configuration. Their radius provides a dynamically generated minimal length acting as a universal short-distance cutoff. We propose a quantization scheme for this new kind of microscopic objects based on a Bohr-like approach, which does not require a detailed knowledge of quantum gravity. The resulting black hole quantum picture resembles the energy spectrum of a quantum harmonic oscillator. The mass of the extremal configuration plays the role of zero-point energy. Large quantum number re-establishes the classical black hole description. Finally, we also formulate a "quantum hoop conjecture" which is satisfied by all the mass eigenstates and sustains the existence of quantum black holes sourced by Gaussian matter distributions.
Decoherence in a dynamical quantum phase transition of the transverse Ising chain
Mostame, Sarah; Schaller, Gernot; Schuetzhold, Ralf
2007-09-15
For the prototypical example of the Ising chain in a transverse field, we study the impact of decoherence on the sweep through a second-order quantum phase transition. Apart from the advance in the general understanding of the dynamics of quantum phase transitions, these findings are relevant for adiabatic quantum algorithms due to the similarities between them. It turns out that (in contrast to first-order transitions studied previously) the impact of decoherence caused by a weak coupling to a rather general environment increases with system size (i.e., number of spins or qubits), which might limit the scalability of the system.
Quantum beats and ultrafast solvation dynamics
NASA Astrophysics Data System (ADS)
Zolotov, B.; Huppert, D.; Fainberg, B. D.
1999-10-01
The beats during solvation dynamics have been studied theoretically and experimentally, using the heterodyne optical Kerr effect and pump-probe spectroscopy. We showed that the solvation process increases the beat contrast due to the hole-burning effect. Owing to the dipole activity of the intramolecular vibration responsible for the beats, a dipole-dipole coupling between the intramolecular vibration and the solvation coordinate is available. We have calculated a correlation function of the perturbation of nuclear motion during electronic transition, when such a coupling exists. Taking into account the linkage between the intramolecular vibration and the solvation coordinate yields better agreement between theory and the experimental data. We have evaluated the value of the linkage. The evaluation conforms with the values obtained by the computer fit of the experimental signals.
Meng Fanbin; Wang Tingting; Wang, Dunyou
2011-09-21
Time-dependent, quantum reaction dynamics wavepacket approach is employed to investigate the impacts of the translational, vibrational, and rotational motion on the HD+H{sub 3}{sup +}{yields} H{sub 2}D{sup +}+ H{sub 2} reaction using the Xie-Braams-Bowman potential energy surface [Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 224307 (2005)]. We treat this five atom reaction with a seven-degree-of-freedom model by fixing one Jacobi and one torsion angle related to H{sub 3}{sup +} at the lowest saddle point geometry of the potential energy surface. The initial state selected reaction probabilities show that the rotational excitations of H{sup +}-H{sub 2} greatly enhance the reactivity with the reaction probabilities increased double at high rotational states compared to the ground state. However, the vibrational excitations of H{sub 3}{sup +} hinder the reactivity. The ground state reaction probability shows no reaction threshold for this exoergic reaction, and as the translational energy increases, the reaction probability decreases. Furthermore, reactive resonances and zero point energy play very important roles on the reaction dynamics. The obtained integral cross section has the character of an exoergic reaction without a threshold: it decreases with the translational energy increasing. The calculated thermal rate constants using this seven-degree-of-freedom model are in agreement with a later experiment measurement.
Mixed quantum-classical versus full quantum dynamics: Coupled quasiparticle-oscillator system
NASA Astrophysics Data System (ADS)
Schanz, Holger; Esser, Bernd
1997-05-01
The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered as a model for applying a stepwise quantization. Features of the nonlinear dynamics in the mixed description such as the presence of a separatrix structure or regular and chaotic motion are shown to be reflected in the evolu- tion of the quantum state vector of the fully quantized system. In particular, it is demonstrated how wave packets propagate along the separatrix structure of the mixed description, and that chaotic dynamics leads to a strongly entangled quantum state vector. Special emphasis is given to viewing the system from a dyn- amical Born-Oppenheimer approximation defining integrable reference oscillators, and elucidating the role of the nonadiabatic couplings which complement this approximation into a rigorous quantization scheme.
Quantum-like dynamics of decision-making
NASA Astrophysics Data System (ADS)
Asano, Masanari; Basieva, Irina; Khrennikov, Andrei; Ohya, Masanori; Tanaka, Yoshiharu
2012-03-01
In cognitive psychology, some experiments for games were reported, and they demonstrated that real players did not use the “rational strategy” provided by classical game theory and based on the notion of the Nasch equilibrium. This psychological phenomenon was called the disjunction effect. Recently, we proposed a model of decision making which can explain this effect (“irrationality” of players) Asano et al. (2010, 2011) [23,24]. Our model is based on the mathematical formalism of quantum mechanics, because psychological fluctuations inducing the irrationality are formally represented as quantum fluctuations Asano et al. (2011) [55]. In this paper, we reconsider the process of quantum-like decision-making more closely and redefine it as a well-defined quantum dynamics by using the concept of lifting channel, which is an important concept in quantum information theory. We also present numerical simulation for this quantum-like mental dynamics. It is non-Markovian by its nature. Stabilization to the steady state solution (determining subjective probabilities for decision making) is based on the collective effect of mental fluctuations collected in the working memory of a decision maker.
Nonlocal Memory Effects in the Dynamics of Open Quantum Systems
NASA Astrophysics Data System (ADS)
Laine, Elsi-Mari; Breuer, Heinz-Peter; Piilo, Jyrki; Li, Chuan-Feng; Guo, Guang-Can
2012-05-01
We explore the possibility to generate nonlocal dynamical maps of an open quantum system through local system-environment interactions. Employing a generic decoherence process induced by a local interaction Hamiltonian, we show that initial correlations in a composite environment can lead to nonlocal open system dynamics which exhibit strong memory effects, although the local dynamics is Markovian. In a model of two entangled photons interacting with two dephasing environments, we find a direct connection between the degree of memory effects and the amount of correlation in the initial environmental state. The results demonstrate that, contrary to conventional wisdom, enlarging an open system can change the dynamics from Markovian to non-Markovian.
NASA Astrophysics Data System (ADS)
da Silva, Robson; Hoff, Diego A.; Rego, Luis G. C.
2015-04-01
Charge and excitonic-energy transfer phenomena are fundamental for energy conversion in solar cells as well as artificial photosynthesis. Currently, much interest is being paid to light-harvesting and energy transduction processes in supramolecular structures, where nuclear dynamics has a major influence on electronic quantum dynamics. For this reason, the simulation of long range electron transfer in supramolecular structures, under environmental conditions described within an atomistic framework, has been a difficult problem to study. This work describes a coupled quantum mechanics/molecular mechanics method that aims at describing long range charge transfer processes in supramolecular systems, taking into account the atomistic details of large molecular structures, the underlying nuclear motion, and environmental effects. The method is applied to investigate the relevance of electron-nuclei interaction on the mechanisms for photo-induced electron-hole pair separation in dye-sensitized interfaces as well as electronic dynamics in molecular structures.
Universal dynamics of a soliton after a quantum quench
NASA Astrophysics Data System (ADS)
Trombettoni, Andrea; Franchini, Fabio; Gromov, Andrey; Kulkarni, Manas
2015-03-01
In a quantum quench, one prepares a system in an eigenstate of a given Hamiltonian, and then lets it evolve after suddenly changing a control parameter of the Hamiltonian. By observing this evolution, one aims at understanding whether and how a quantum system reaches a (thermal) equilibrium. Typically, the initial state is taken to be the ground state and/or in an extended state: we propose a different experimentally feasible protocol, in which the system is prepared in an excited state corresponding to a collective solitonic excitation. If we are interested only in the single particle density, in the hydrodynamic regime the time evolution can be reduced to a semi-classical non-linear differential equation. The study of such equation shows that the short time dynamics after the quench is universal, and simple analytical predictions can be given for the velocities and profiles. Numerical support for these results is presented using the Calogero model and the non-linear Schrodinger equation (NLSE), relevant for the implementation of the proposed protocol with ultracold bosons. The effect of non-integrable terms (power-law non-linearity and a parabolic potential) in the NLSE is also investigated, and shown to not spoil the universality.
Quench dynamics of the topological quantum phase transition in the Wen-plaquette model
Zhang Long; Deng Youjin; Kou Supeng
2011-06-15
We study the quench dynamics of the topological quantum phase transition in the two-dimensional transverse Wen-plaquette model, which has a phase transition from a Z{sub 2} topologically ordered to a spin-polarized state. By mapping the Wen-plaquette model onto a one-dimensional quantum Ising model, we calculate the expectation value of the plaquette operator F{sub i} during a slowly quenching process from a topologically ordered state. A logarithmic scaling law of quench dynamics near the quantum phase transition is found, which is analogous to the well-known static critical behavior of the specific heat in the one-dimensional quantum Ising model.
NASA Astrophysics Data System (ADS)
Carr, Lincoln; Maeda, Kenji; Wall, Michael L.
2015-03-01
Ultracold molecules trapped in optical lattices present a new regime of physical chemistry and a new state of matter: complex dipolar matter. Such systems open up the prospect of tunable quantum complexity. We present models for the quantum many-body statics and dynamics of present experiments on polar bi-alkali dimer molecules. We are developing Hamiltonians and simulations for upcoming experiments on dimers beyond the alkali metals, including biologically and chemically important naturally occurring free radicals like the hydroxyl free radical (OH), as well as symmetric top polyatomic molecules like methyl fluoride (CH3F). These systems offer surprising opportunities in modeling and design of new materials. For example, symmetric top polyatomics can be used to study quantum molecular magnets and quantum liquid crystals. We use matrix-product-state (MPS) algorithms, supplemented by exact diagonalization, variational, perturbative, and other approaches. MPS algorithms not only produce experimentally measurable quantum phase diagrams but also explore the dynamical interplay between internal and external degrees of freedom inherent in complex dipolar matter. We maintain open source code (openTEBD and openMPS) available freely and used widely. Funded by NSF and AFOSR.
Non-markovian mesoscopic dissipative dynamics of open quantum spin chains
NASA Astrophysics Data System (ADS)
Benatti, F.; Carollo, F.; Floreanini, R.; Narnhofer, H.
2016-01-01
We study the dissipative dynamics of N quantum spins with Lindblad generator consisting of operators scaling as fluctuations, namely with the inverse square-root of N. In the large N limit, the microscopic dissipative time-evolution converges to a non-Markovian unitary dynamics on strictly local operators, while at the mesoscopic level of fluctuations it gives rise to a dissipative non-Markovian dynamics. The mesoscopic time-evolution is Gaussian and exhibits either a stable or an unstable asymptotic character; furthermore, the mesoscopic dynamics builds correlations among fluctuations that survive in time even when the original microscopic dynamics is unable to correlate local observables.
One particular approach to the non-equilibrium quantum dynamics
Tututi, Eduardo S.; Jizba, Petr
1999-10-25
We present a particular approach to the non-equilibrium dynamics of quantum field theory. This approach is based on the Jaynes-Gibbs principle of the maximal entropy and its implementation, throughout the initial-value data, into the dynamical equations for Green's functions. We use the {phi}{sup 4} theory in the large N limit to show how our method works by calculating the pressure for a system which is invariant under both spatial and temporal translations.
Nonadiabatic quantum state engineering driven by fast quench dynamics
NASA Astrophysics Data System (ADS)
Herrera, Marcela; Sarandy, Marcelo S.; Duzzioni, Eduardo I.; Serra, Roberto M.
2014-02-01
There are a number of tasks in quantum information science that exploit nontransitional adiabatic dynamics. Such a dynamics is bounded by the adiabatic theorem, which naturally imposes a speed limit in the evolution of quantum systems. Here, we investigate an approach for quantum state engineering exploiting a shortcut to the adiabatic evolution, which is based on rapid quenches in a continuous-time Hamiltonian evolution. In particular, this procedure is able to provide state preparation faster than the adiabatic brachistochrone. Remarkably, the evolution time in this approach is shown to be ultimately limited by its "thermodynamical cost," provided in terms of the average work rate (average power) of the quench process. We illustrate this result in a scenario that can be experimentally implemented in a nuclear magnetic resonance setup.
Quantum teleportation of dynamics and effective interactions between remote systems.
Muschik, Christine A; Hammerer, Klemens; Polzik, Eugene S; Cirac, Ignacio J
2013-07-12
Most protocols for quantum information processing consist of a series of quantum gates, which are applied sequentially. In contrast, interactions between matter and fields, for example, as well as measurements such as homodyne detection of light are typically continuous in time. We show how the ability to perform quantum operations continuously and deterministically can be leveraged for inducing nonlocal dynamics between two separate parties. We introduce a scheme for the engineering of an interaction between two remote systems and present a protocol that induces a dynamics in one of the parties that is controlled by the other one. Both schemes apply to continuous variable systems, run continuously in time, and are based on real-time feedback. PMID:23889374
Measuring dynamical randomness of quantum chaos by statistics of Schmidt eigenvalues
NASA Astrophysics Data System (ADS)
Kubotani, Hiroto; Adachi, Satoshi; Toda, Mikito
2013-06-01
We study statistics of entanglement generated by quantum chaotic dynamics. Using an ensemble of the very large number (≳107) of quantum states obtained from the temporally evolving coupled kicked tops, we verify that the estimated one-body distribution of the squared Schmidt eigenvalues for the quantum chaotic dynamics can agree surprisingly well with the analytical one for the universality class of the random matrices described by the fixed trace ensemble (FTE). In order to quantify this agreement, we introduce the L1 norm of the difference between the one-body distributions for the quantum chaos and FTE and use it as an indicator of the dynamical randomness. As we increase the scaled coupling constant, the L1 difference decreases. When the effective Planck constant is not small enough, the decrease saturates, which implies quantum suppression of dynamical randomness. On the other hand, when the effective Planck constant is small enough, the decrease of the L1 difference continues until it is masked by statistical fluctuation due to finiteness of the ensemble. Furthermore, we carry out two statistical analyses, the χ2 goodness of fit test and an autocorrelation analysis, on the difference between the distributions to seek for dynamical remnants buried under the statistical fluctuation. We observe that almost all fluctuating deviations are statistical. However, even for well-developed quantum chaos, unexpectedly, we find a slight nonstatistical deviation near the largest Schmidt eigenvalue. In this way, the statistics of Schmidt eigenvalues enables us to measure dynamical randomness of quantum chaos with reference to the random matrix theory of FTE.
Quantum Dynamics and a Semiclassical Description of the Photon.
ERIC Educational Resources Information Center
Henderson, Giles
1980-01-01
Uses computer graphics and nonstationary, superposition wave functions to reveal the dynamic quantum trajectories of several molecular and electronic transitions. These methods are then coupled with classical electromagnetic theory to provide a conceptually clear picture of the emission process and emitted radiation localized in time and space.
Quantum Molecular Dynamics Simulations of Nanotube Tip Assisted Reactions
NASA Technical Reports Server (NTRS)
Menon, Madhu
1998-01-01
In this report we detail the development and application of an efficient quantum molecular dynamics computational algorithm and its application to the nanotube-tip assisted reactions on silicon and diamond surfaces. The calculations shed interesting insights into the microscopic picture of tip surface interactions.
Quantum Dynamics and a Semiclassical Description of the Photon.
ERIC Educational Resources Information Center
Henderson, Giles
1980-01-01
Uses computer graphics and nonstationary, superposition wave functions to reveal the dynamic quantum trajectories of several molecular and electronic transitions. These methods are then coupled with classical electromagnetic theory to provide a conceptually clear picture of the emission process and emitted radiation localized in time and space.…
Dimensional reduction in spin dynamics at Mott quantum criticality
NASA Astrophysics Data System (ADS)
Han, Jae-Ho; Cho, Yong-Heum; Kim, Ki-Seok
One physical picture in describing metal-insulator transitions driven by strong interactions starts from a UV fixed point. Here, localized magnetic moments play the role of a source of strong inelastic scattering in Mott quantum criticality, which seems quite successful description at high temperature (e.g. anomalous scaling in electric resistivity). However, it has somewhat fundamental difficulty in explaining the low energy physics of a particular class of Mott insulators such as organic salts, where emergent localized magnetic moments are believed to form a spin liquid state. Here, starting from this spin-liquid IR fixed point, we investigate the Mott quantum criticality in (2 +1) dimension (D). Our renormalization group analysis suggests that (2 +1) D critical spin dynamics turns into (1 +1) D dynamics, which originates from gauge invariance at Mott quantum criticality. Applying the bosonization framework, we find that critical spin dynamics is described by SU(2) k =1 Wess-Zumino-Witten theory in (1 +1) D and critical charge dynamics is in the XY universality class of (2 +1) D. We discuss speculations for the high temperature Mott quantum criticality based on this critical field theory.
Parametric dynamics of level spacings in quantum chaos
NASA Astrophysics Data System (ADS)
Garbaczewski, Piotr
2002-01-01
We identify parametric (radial) Bessel-Ornstein-Uhlenbeck stochastic processes as primitive dynamical models of energy level repulsion in irregular quantum systems. Familiar GOE, GUE, GSE and non-Hermitian Ginibre-type (Wigner surmise) level spacing distributions arise as special cases in that formalism, as densities of asymptotic invariant (equilibrium) probability measures.
Studies on quantum coherence phenomena of self-assembled quantum dots
NASA Astrophysics Data System (ADS)
Htoon, Han
This work explores the quantum coherence phenomena in self-assembled assembled quantum dots as an initial step toward the realization of novel technological applications such as single photon turnstile devices, single quantum dots lasers and solid state quantum logic gates. We performed extensive studies on quantum decoherence processes of excitons trapped in the various excited states of SAQDs. Energy level structure and dephasing times of excited states were first determined by conducting photoluminescence excitation spectroscopy and wave-packet interferometry on a large number of individual SAQDs. This large statistical basis allows us to extract the correlation between the energy level structure and dephasing times. The major decoherence mechanisms and their active regime were identified from this correlation. A significant suppression of decoherence was also observed in some of the energetically isolated excited states, providing an experimental evidence for the theoretical prediction, known as "phonon bottleneck effect". Furthermore, we observed the direct experimental evidence of Rabi oscillation in these excited states with long decoherence times. In addition, a new type of quantum interference phenomenon was discovered in the wavepacket interferometry experiments performed in the strong excitation regime where the non-linear effects of Rabi oscillation become important. Detailed theoretical investigations attribute this phenomenon to the coherent dynamics resulting from the interplay of Rabi oscillation and quantum interference.
NASA Technical Reports Server (NTRS)
Fleck, R. L.
1970-01-01
The use of the dynamic EKG study as a part of periodic health examination is considered to be a valuable complement to other forms of stress testing with its ability to detect abnormal heart responses to stress stimuli. It is believed that statistical correlations of dynamic EKG findings with physical examination results contribute greatly to the understanding of cardiac abnormalities.
The dynamic foundation of quantum mechanics
NASA Astrophysics Data System (ADS)
Lee, V. J.
2006-05-01
Quantum mechanics has been reinvented via mathematical incarnation of Newton's 2^nd law in word for particle motion with an almost nowhere differentiable path. At almost every radius vectorx, the particle has a velocity u in time forward and u in reversal. We formulate thatu=un+ub. The assumed stochastic radiation in vacuum causes thatδxiδxj=δij2Dδt≡δij( / m . - m )δt. That[ ( / t . - t )+un.∇-iub.∇-i( / 2m . - 2m )∇^2 ]( pn-ipb )=Kn-iKo emerges as the 2^nd law; where Knis an even function of time and Koodd. Employing this law, we derive the Schr"odinger equation with the paradigm,( -i∇-qA )ψ=( pn-ipb )ψ, in pediatrician terms. Those ∇^2ρ( xj )=0 specifyxj's, wherepb'sare exactly defined. For the caseA≡0, there are two pure cases: (a) pbonly; (b) pnonly. Miscategorization ofpbaspnin quantum theory status quo is revealed in (a). Energy is numerically computed atxj's, which explain atomic stability. Thatpn.d=nh is the law of transmission of pn through crystal planes, is derived in (b). Summary also on web: http://mysite.verizon.net/vjtlee/
Quantum dissonance induced by a thermal field and its dynamics in dissipative systems
NASA Astrophysics Data System (ADS)
Man, Z. X.; Xia, Y. J.; An, N. B.
2011-10-01
In this paper, we study quantum correlation in separable systems termed quantum dissonance [K. Modi, T. Paterek, W. Son, V. Vedral, M. Williamson, Phys. Rev. Lett. 104, 080501 (2010)]. Firstly, we study the emergence of quantum dissonance between two atoms prepared in uncorrelated states and coupled to a single-mode thermal field. We show that even for situations when the thermal field cannot entangle the two atoms, it can nevertheless induce quantum dissonance between them. Then, we investigate the dynamics including the transfer in both Markovian and non-Markovian regimes of quantum dissonance due to dissipation modeled by two independent subsystems each of which consists of a leaky cavity containing a two-level atom and surrounded by a reservoir. The two subsystems possess some amount of atomic quantum dissonance at the beginning but do not interact with each other by any means later on. We show that the quantum dissonance can be transferred among the composite subsystems, but the way it evolves and is transferred may be very different compared to that of entanglement. Finally, we present an efficient method to refrain the unwanted transfer of quantum dissonance from interested systems to reservoirs.
Koch, Denise M; Peslherbe, Gilles H
2008-01-17
Sodium iodide has long been a paradigm for ionic and covalent curve crossing and ultrafast nonadiabatic dynamics, and our interest lies in the influence of solvation on this process. The NaI(H2O)n photodissociation dynamics are simulated with the molecular dynamics with quantum transitions method. A quantum mechanics/molecular mechanics (QM/MM) description is adopted for the NaI(H2O)n electronic states, in which a semiempirical valence bond approach is used to describe the NaI electronic structure, and a polarizable optimized potential for cluster simulations model is used to describe solute-solvent and solvent-solvent interactions. In contrast to previous work with a nonpolarizable MM model [Koch et al., J. Phys. Chem. A, 2006, 110, 1438], this approach predicts that the NaI ionic ground- to covalent first-excited-state Franck-Condon energy gaps reach a plateau by cluster size 16, in relatively good agreement with experiment and electronic structure calculations; this allows us to safely extend our previous simulations to larger cluster sizes, i.e., n > 4. The simulations suggest that the disappearance of the two-photon ionization probe signals observed in femtosecond pump-probe experiments of NaI(H2O)n, n >/= 4, is due to the shift of the NaI curve-crossing region toward larger NaI internuclear separations because of solvent stabilization of the NaI ionic state. Further, the latter causes the adiabatic ground and excited states to acquire pure ionic and covalent character, respectively, by cluster 8, resulting in NaI ionic ground-state recombination or dissociation. To make a connection with electron transfer in solution, free energy curves have been generated as a function of a solvent coordinate similar to that of solution theory. Inspection of the free energy curves together with the results of excited-state simulations reveal that the electron-transfer process in clusters is not governed by the collective motion of the solvent molecules, as in solution, but that it rather proceeds along the NaI internuclear separation coordinate, as in the gas phase. In fact, solvation in small clusters mainly influences the nonadiabatic dynamics by modulating the NaI internuclear separation at which the ionic and covalent curve-crossing region occurs. Furthermore, the simulations show that electron transfer does not occur in the inverted regime, as predicted by the free energy curves, because of the extreme nonequilibrium nature of the NaI(H2O)n photodissociation process, and the rate of electron transfer increases with cluster size and increasing solvation. Overall, this work demonstrates the importance of including polarization in realistic excited-state simulations of NaI(H2O)n relaxation. PMID:18183959
Coherent Dynamics of Open Quantum System in the Presence of Majorana Fermions
NASA Astrophysics Data System (ADS)
Assuncao, Maryzaura O.; Diniz, Ginetom S.; Vernek, Edson; Souza, Fabricio M.
In recent years the research on quantum coherent dynamics of open systems has attracted great attention due to its relevance for future implementation of quantum computers. In the present study we apply the Kadanoff-Baym formalism to simulate the population dynamics of a double-dot molecular system attached to both a superconductor and fermionic reservoirs. We solve both analytically and numerically a set of coupled differential equations that account for crossed Andreev reflection (CAR), intramolecular hopping and tunneling. We pay particular attention on how Majorana bound states can affect the population dynamics of the molecule. We investigate on how initial state configuration affects the dynamics. For instance, if one dot is occupied and the other one is empty, the dynamics is dictated by the inter dot tunneling. On the other hand, for initially empty dots, the CAR dominates. We also investigate how the source and drain currents evolve in time. This work was supporte by FAPEMIG, CNPq and CAPES.
Wetting layer carrier dynamics in InAs/InP quantum dots
NASA Astrophysics Data System (ADS)
Hinooda, S.; Loualiche, S.; Lambert, B.; Bertru, N.; Paillard, M.; Marie, X.; Amand, T.
2001-05-01
The electronic coupling between InAs/InP quantum dot (QD) array and its wetting layer (WL) is studied by continuous wave and time resolved photoluminescence. The carrier dynamics is explained by the existence of two regimes in the WL: at low QD density the carrier dynamics is dominated by the diffusion and at high density when the distance between QDs is comparable to the carrier mean free path in the WL the quantum capture into QDs dominates. From the identification of these two regimes the carrier mean free path in the WL is estimated to about 30 nm.
Editorial: Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems
NASA Astrophysics Data System (ADS)
Cazalilla, M. A.; Rigol, M.
2010-05-01
The dynamics and thermalization of classical systems have been extensively studied in the past. However, the corresponding quantum phenomena remain, to a large extent, uncharted territory. Recent experiments with ultracold quantum gases have at last allowed exploration of the coherent dynamics of isolated quantum systems, as well as observation of non-equilibrium phenomena that challenge our current understanding of the dynamics of quantum many-body systems. These experiments have also posed many new questions. How can we control the dynamics to engineer new states of matter? Given that quantum dynamics is unitary, under which conditions can we expect observables of the system to reach equilibrium values that can be predicted by conventional statistical mechanics? And, how do the observables dynamically approach their statistical equilibrium values? Could the approach to equilibrium be hampered if the system is trapped in long-lived metastable states characterized, for example, by a certain distribution of topological defects? How does the dynamics depend on the way the system is perturbed, such as changing, as a function of time and at a given rate, a parameter across a quantum critical point? What if, conversely, after relaxing to a steady state, the observables cannot be described by the standard equilibrium ensembles of statistical mechanics? How would they depend on the initial conditions in addition to the other properties of the system, such as the existence of conserved quantities? The search for answers to questions like these is fundamental to a new research field that is only beginning to be explored, and to which researchers with different backgrounds, such as nuclear, atomic, and condensed-matter physics, as well as quantum optics, can make, and are making, important contributions. This body of knowledge has an immediate application to experiments in the field of ultracold atomic gases, but can also fundamentally change the way we approach and understand many-body quantum systems. This focus issue of New Journal Physics brings together both experimentalists and theoreticians working on these problems to provide a comprehensive picture of the state of the field. Focus on Dynamics and Thermalization in Isolated Quantum Many-Body Systems Contents Spin squeezing of high-spin, spatially extended quantum fields Jay D Sau, Sabrina R Leslie, Marvin L Cohen and Dan M Stamper-Kurn Thermodynamic entropy of a many-body energy eigenstate J M Deutsch Ground states and dynamics of population-imbalanced Fermi condensates in one dimension Masaki Tezuka and Masahito Ueda Relaxation dynamics in the gapped XXZ spin-1/2 chain Jorn Mossel and Jean-Sébastien Caux Canonical thermalization Peter Reimann Minimally entangled typical thermal state algorithms E M Stoudenmire and Steven R White Manipulation of the dynamics of many-body systems via quantum control methods Julie Dinerman and Lea F Santos Multimode analysis of non-classical correlations in double-well Bose-Einstein condensates Andrew J Ferris and Matthew J Davis Thermalization in a quasi-one-dimensional ultracold bosonic gas I E Mazets and J Schmiedmayer Two simple systems with cold atoms: quantum chaos tests and non-equilibrium dynamics Cavan Stone, Yassine Ait El Aoud, Vladimir A Yurovsky and Maxim Olshanii On the speed of fluctuations around thermodynamic equilibrium Noah Linden, Sandu Popescu, Anthony J Short and Andreas Winter A quantum central limit theorem for non-equilibrium systems: exact local relaxation of correlated states M Cramer and J Eisert Quantum quench dynamics of the sine-Gordon model in some solvable limits A Iucci and M A Cazalilla Nonequilibrium quantum dynamics of atomic dark solitons A D Martin and J Ruostekoski Quantum quenches in the anisotropic spin-1⁄2 Heisenberg chain: different approaches to many-body dynamics far from equilibrium Peter Barmettler, Matthias Punk, Vladimir Gritsev, Eugene Demler and Ehud Altman Crossover from adiabatic to sudden interaction quenches in the Hubbard model: prethermalization and non-equilibrium dynamics Michael Moeckel and Stefan Kehrein Quantum quenches in integrable field theories Davide Fioretto and Giuseppe Mussardo Dynamical delocalization of Majorana edge states by sweeping across a quantum critical point A Bermudez, L Amico and M A Martin-Delgado Thermometry with spin-dependent lattices D McKay and B DeMarco Near-adiabatic parameter changes in correlated systems: influence of the ramp protocol on the excitation energy Martin Eckstein and Marcus Kollar Sudden change of the thermal contact between two quantum systems J Restrepo and S Camalet Reflection of a Lieb-Liniger wave packet from the hard-wall potential D Jukić and H Buljan Probing interaction-induced ferromagnetism in optical superlattices J von Stecher, E Demler, M D Lukin and A M Rey Sudden interaction quench in the quantum sine-Gordon model Javier Sabio and Stefan Kehrein Dynamics of an inhomogeneous quantum phase transition Jacek Dziarmaga and Marek M Rams
SU(3) semiclassical representation of quantum dynamics of interacting spins.
Davidson, Shainen M; Polkovnikov, Anatoli
2015-01-30
We present a formalism for simulating quantum dynamics of lattice spin-1 systems by first introducing local hidden variables and then doing semiclassical (truncated Wigner) approximation in the extended phase space. In this way, we exactly take into account the local on-site Hamiltonian and approximately treat spin-spin interactions. In particular, we represent each spin with eight classical SU(3) variables. Three of them represent the usual spin components and five others are hidden variables representing local spin-spin correlations. We compare our formalism with exact quantum dynamics of fully connected spin systems and find very good agreement. As an application, we discuss quench dynamics of a Bose-Hubbard model near the superfluid-insulator transition for a 3D lattice system consisting of 1000 sites. PMID:25679899
Quantum vortex dynamics in two-dimensional neutral superfluids
Wang, C.-C. Joseph; Duine, R. A.; MacDonald, A. H.
2010-01-15
We derive an effective action for the vortex-position degree of freedom in a superfluid by integrating out condensate phase- and density-fluctuation environmental modes. When the quantum dynamics of environmental fluctuations is neglected, we confirm the occurrence of the vortex Magnus force and obtain an expression for the vortex mass. We find that this adiabatic approximation is valid only when the superfluid droplet radius R, or the typical distance between vortices, is very much larger than the coherence length xi. We go beyond the adiabatic approximation numerically, accounting for the quantum dynamics of environmental modes and capturing their dissipative coupling to condensate dynamics. For the case of an optical-lattice superfluid, we demonstrate that vortex motion damping can be adjusted by tuning the ratio between the tunneling energy J and the on-site interaction energy U. We comment on the possibility of realizing vortex-Landau-level physics.
Recent Advances in Quantum Dynamics of Bimolecular Reactions.
Zhang, Dong H; Guo, Hua
2016-05-27
In this review, we survey the latest advances in theoretical understanding of bimolecular reaction dynamics in the past decade. The remarkable recent progress in this field has been driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms. Quantum mechanical characterization of bimolecular reactions continues to uncover interesting dynamical phenomena in atom-diatom reactions and beyond, reaching an unprecedented level of sophistication. In tandem with experimental explorations, these theoretical developments have greatly advanced our understanding of key issues in reaction dynamics, such as microscopic reaction mechanisms, mode specificity, product energy disposal, influence of reactive resonances, and nonadiabatic effects. PMID:26980305
On model reduction for quantum dynamics: symmetries and invariant subspaces
NASA Astrophysics Data System (ADS)
Kumar, Akshat; Sarovar, Mohan
2015-01-01
Simulation of quantum dynamics is a grand challenge of computational physics. In this work we investigate methods for reducing the demands of such simulation by identifying reduced-order models for dynamics generated by parameterized quantum Hamiltonians. In particular, we first formulate an algebraic condition that certifies the existence of invariant subspaces for a model defined by a parameterized Hamiltonian and an initial state. Following this we develop and analyze two methods to explicitly construct a reduced-order model, if one exists. In addition to general results characterizing invariant subspaces of arbitrary finite dimensional Hamiltonians, by exploiting properties of the generalized Pauli group we develop practical tools to speed up simulation of dynamics generated by certain spin Hamiltonians. To illustrate the methods developed we apply them to several paradigmatic spin models.
Liu, Jianbo; Miller, William H.; Fanourgakis, G. S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji
2011-12-28
The dynamical properties of liquid water play an important role in many processes in Nature. In this paper we focus on the infrared (IR) absorption spectrum of liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with the local Gaussian approximation (LGA) [Liu and Miller, J. Chem. Phys. 131, 074113 (2009)] and an ab initio based, flexible, polarizable Thole-type model (TTM3-F) [Fanourgakis and Xantheas, J. Chem. Phys. 128, 074506 (2008)]. Although the LSC-IVR (LGA) gives the exact result for the isolated 3-dimensional shifted harmonic stretching model, it yields a blue-shifted peak position for the more realistic anharmonic stretching potential. By using the short time information of the LSCIVR correlation function, however, it is shown how one can obtain more accurate results for the position of the stretching peak. Due to the physical decay in the condensed phase system, the LSC-IVR (LGA) is a good and practical approximate quantum approach for the IR spectrum of liquid water. The present results offer valuable insight into future attempts to improve the accuracy of the TTM3-F potential in reproducing the IR spectrum of liquid water.
NASA Astrophysics Data System (ADS)
Liu, Jian; Miller, William H.; Fanourgakis, George S.; Xantheas, Sotiris S.; Imoto, Sho; Saito, Shinji
2011-12-01
The dynamical properties of liquid water play an important role in many processes in nature. In this paper, we focus on the infrared (IR) absorption spectrum of liquid water based on the linearized semiclassical initial value representation (LSC-IVR) with the local Gaussian approximation (LGA) [J. Liu and W. H. Miller, J. Chem. Phys. 131, 074113 (2009)] and an ab initio based, flexible, polarizable Thole-type model (TTM3-F) [G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008)]. Although the LSC-IVR (LGA) gives the exact result for the isolated three-dimensional shifted harmonic stretching model, it yields a blueshifted peak position for the more realistic anharmonic stretching potential. By using the short-time information of the LSC-IVR correlation function; however, it is shown how one can obtain more accurate results for the position of the stretching peak. Due to the physical decay in the condensed phase system, the LSC-IVR (LGA) is a good and practical approximate quantum approach for the IR spectrum of liquid water. The present results offer valuable insight into future attempts to improve the accuracy of the TTM3-F potential or other ab initio-based models in reproducing the IR spectrum of liquid water.
An eight-dimensional quantum dynamics study of the Cl + CH{sub 4}→ HCl + CH{sub 3} reaction
Liu, Na; Yang, Minghui
2015-10-07
In this work, the later-barrier reaction Cl + CH{sub 4} → HCl + CH{sub 3} is investigated with an eight-dimensional quantum dynamics method [R. Liu et al., J. Chem. Phys. 137, 174113 (2012)] on the ab initio potential energy surface of Czakó and Bowman [J. Chem. Phys. 136, 044307 (2012)]. The reaction probabilities with CH{sub 4} initially in its ground and vibrationally excited states are calculated with a time-dependent wavepacket method. The theoretical integral cross sections (ICSs) are extensively compared with the available experimental measurements. For the ground state reaction, the theoretical ICSs excellently agree with the experimental ones. The good agreements are also achieved for ratios between ICSs of excited reactions. For ICS ratios between various states, the theoretical values are also consistent with the experimental observations. The rate constants over 200-2000 K are calculated and the non-Arrhenius effect has been observed which is coincident with the previous experimental observations and theoretical calculations.
Bohr, Alex; Paolini, Stephen; Forrey, Robert C.; Balakrishnan, N.; Stancil, P. C.
2014-02-14
Collision-induced energy transfer involving H{sub 2} molecules plays an important role in many areas of physics. Kinetic models often require a complete set of state-to-state rate coefficients for H{sub 2}+H{sub 2} collisions in order to interpret results from spectroscopic observations or to make quantitative predictions. Recent progress in full-dimensional quantum dynamics using the numerically exact close-coupling (CC) formulation has provided good agreement with existing experimental data for low-lying states of H{sub 2} and increased the number of state-to-state cross sections that may be reliably determined over a broad range of energies. Nevertheless, there exist many possible initial states (e.g., states with high rotational excitation) that still remain elusive from a computational standpoint even at relatively low collision energies. In these cases, the coupled-states (CS) approximation offers an alternative full-dimensional formulation. We assess the accuracy of the CS approximation for H{sub 2}+H{sub 2} collisions by comparison with benchmark results obtained using the CC formulation. The results are used to provide insight into the orientation effects of the various internal energy transfer mechanisms. A statistical CS approximation is also investigated and cross sections are reported for transitions which would otherwise be impractical to compute.
Ion, Bogdan F.; Bushnell, Eric A. C.; De Luna, Phil; Gauld, James W.
2012-01-01
Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithine’s Cα–H group to the NAD+ cofactor with concomitant formation of a Cα=NH2 + Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2 + intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give the Δ1-pyrroline-2-carboxylate that is subsequently reduced to L-proline. PMID:23202934
Quantum unitary dynamics in cosmological spacetimes
NASA Astrophysics Data System (ADS)
Cortez, Jernimo; Mena Marugn, Guillermo A.; Velhinho, Jos M.
2015-12-01
We address the question of unitary implementation of the dynamics for scalar fields in cosmological scenarios. Together with invariance under spatial isometries, the requirement of a unitary evolution singles out a rescaling of the scalar field and a unitary equivalence class of Fock representations for the associated canonical commutation relations. Moreover, this criterion provides as well a privileged quantization for the unscaled field, even though the associated dynamics is not unitarily implementable in that case. We discuss the relation between the initial data that determine the Fock representations in the rescaled and unscaled descriptions, and clarify that the S-matrix is well defined in both cases. In our discussion, we also comment on a recently proposed generalized notion of unitary implementation of the dynamics, making clear the difference with the standard unitarity criterion and showing that the two approaches are not equivalent.
Effective dynamics in Bianchi type II loop quantum cosmology
NASA Astrophysics Data System (ADS)
Corichi, Alejandro; Montoya, Edison
2012-05-01
We numerically investigate the solutions to the effective equations of the Bianchi II model within the “improved” loop quantum cosmology dynamics. The matter source is a massless scalar field. We perform a systematic study of the space of solutions, and focus on the behavior of several geometrical observables. We show that the big bang singularity is replaced by a bounce and the pointlike singularities do not saturate the energy density bound. There are up to three directional bounces in the scale factors, one global bounce in the expansion, the shear presents up to four local maxima and can be zero at the bounce. This allows for solutions with density larger than the maximal density for the isotropic and Bianchi I cases. The asymptotic behavior is shown to behave like that of a Bianchi I model, and the effective solutions connect anisotropic solutions even when the shear is zero at the bounce. All known facts of Bianchi I are reproduced. In the “vacuum limit,” solutions are such that almost all the dynamics is due to the anisotropies. Since Bianchi II plays an important role in the Bianchi IX model and the Belinskii, Khalatnikov, Lifshitz conjecture, our results can provide an intuitive understanding of the behavior in the vicinity of general spacelike singularities, when loop-geometric corrections are present.
Quantum dynamics and electronic spectroscopy within the framework of wavelets
NASA Astrophysics Data System (ADS)
Toutounji, Mohamad
2013-03-01
This paper serves as a first-time report on formulating important aspects of electronic spectroscopy and quantum dynamics in condensed harmonic systems using the framework of wavelets, and a stepping stone to our future work on developing anharmonic wavelets. The Morlet wavelet is taken to be the mother wavelet for the initial state of the system of interest. This work reports daughter wavelets that may be used to study spectroscopy and dynamics of harmonic systems. These wavelets are shown to arise naturally upon optical electronic transition of the system of interest. Natural birth of basis (daughter) wavelets emerging on exciting an electronic two-level system coupled, both linearly and quadratically, to harmonic phonons is discussed. It is shown that this takes place through using the unitary dilation and translation operators, which happen to be part of the time evolution operator of the final electronic state. The corresponding optical autocorrelation function and linear absorption spectra are calculated to test the applicability and correctness of the herein results. The link between basis wavelets and the Liouville space generating function is established. An anharmonic mother wavelet is also proposed in the case of anharmonic electron-phonon coupling. A brief description of deriving anharmonic wavelets and the corresponding anharmonic Liouville space generating function is explored. In conclusion, a mother wavelet (be it harmonic or anharmonic) which accounts for Duschinsky mixing is suggested.
Quantum Parallelism as a Tool for Ensemble Spin Dynamics Calculations
NASA Astrophysics Data System (ADS)
Álvarez, Gonzalo A.; Danieli, Ernesto P.; Levstein, Patricia R.; Pastawski, Horacio M.
2008-09-01
Efficient simulations of quantum evolutions of spin-1/2 systems are relevant for ensemble quantum computation as well as in typical NMR experiments. We propose an efficient method to calculate the dynamics of an observable provided that the initial excitation is “local.” It resorts to a single entangled pure initial state built as a superposition, with random phases, of the pure elements that compose the mixture. This ensures self-averaging of any observable, drastically reducing the calculation time. The procedure is tested for two representative systems: a spin star (cluster with random long range interactions) and a spin ladder.
Entanglement dynamics of molecular exciton states in coupled quantum dots
NASA Astrophysics Data System (ADS)
Jennings, Cameron; Scheibner, Michael
2016-03-01
We theoretically model the electronic dynamics of a coupled quantum dot pair in a static electric field. We then investigate the possibility of polarization-entangled photon emission from the radiative cascade of the molecular biexciton state. Through numerical simulations, we analyze the dependence of entanglement fidelity on temperature and electric field, as well as tunnel coupling. We establish a regime of direct-indirect exciton detunings for which coupled quantum dots are superior to single dots for entangled photon generation, yielding near-unit fidelity over a larger range of exchange splittings.
Direct characterization of quantum dynamics with noisy ancilla
Dumitrescu, Eugene F.; Humble, Travis S.
2015-11-23
We present methods for the direct characterization of quantum dynamics (DCQD) in which both the principal and ancilla systems undergo noisy processes. Using a concatenated error detection code, we discriminate between located and unlocated errors on the principal system in what amounts to filtering of ancilla noise. The example of composite noise involving amplitude damping and depolarizing channels is used to demonstrate the method, while we find the rate of noise filtering is more generally dependent on code distance. Furthermore our results indicate the accuracy of quantum process characterization can be greatly improved while remaining within reach of current experimentalmore » capabilities.« less
Direct characterization of quantum dynamics with noisy ancilla
Dumitrescu, Eugene F.; Humble, Travis S.
2015-11-23
We present methods for the direct characterization of quantum dynamics (DCQD) in which both the principal and ancilla systems undergo noisy processes. Using a concatenated error detection code, we discriminate between located and unlocated errors on the principal system in what amounts to filtering of ancilla noise. The example of composite noise involving amplitude damping and depolarizing channels is used to demonstrate the method, while we find the rate of noise filtering is more generally dependent on code distance. Furthermore our results indicate the accuracy of quantum process characterization can be greatly improved while remaining within reach of current experimental capabilities.
Decoherence suppression combining quantum uncollapsing and dynamical decoupling
Xu, K.; LinPeng, X. Y.; Wang, Z. L.
2014-06-30
We demonstrate a protocol, that combines quantum uncollapsing and dynamical decoupling, to protect the quantum state stored in a qubit against decoherence errors. The protocol can simultaneously suppress the two kinds of decoherence processes: the energy relaxation and the low-frequency noise induced dephasing. We present the analytical derivation and numerical simulations in detail. We also provide a preliminary experimental test in superconducting phase qubits, using the process fidelity to calibrate the performance of the protocol. Our results suggest that the protocol can be effective against errors due to both energy relaxation and the low-frequency dephasing noise, except at a reduced probability of success.
Lévy flights and nonlocal quantum dynamics
Garbaczewski, Piotr; Stephanovich, Vladimir
2013-07-15
We develop a fully fledged theory of quantum dynamical patterns of behavior that are nonlocally induced. To this end we generalize the standard Laplacian-based framework of the Schrödinger picture quantum evolution to that employing nonlocal (pseudodifferential) operators. Special attention is paid to the Salpeter (here, m⩾ 0) quasirelativistic equation and the evolution of various wave packets, in particular to their radial expansion in 3D. Foldy's synthesis of “covariant particle equations” is extended to encompass free Maxwell theory, which however is devoid of any “particle” content. Links with the photon wave mechanics are explored.
Study of correlations in molecular motion by multiple quantum NMR
Tang, J.H.
1981-11-01
Nuclear magnetic resonance is a very useful tool for characterizing molecular configurations through the measurement of transition frequencies and dipolar couplings. The measurement of spectral lineshapes, spin-lattice relaxation times, and transverse relaxation times also provide us with valuable information about correlations in molecular motion. The new technique of multiple quantum nuclear magnetic resonance has numerous advantages over the conventional single quantum NMR techniques in obtaining information about static and dynamic interactions of coupled spin systems. In the first two chapters, the theoretical background of spin Hamiltonians and the density matrix formalism of multiple quantum NMR is discussed. The creation and detection of multiple quantum coherence by multiple pulse sequence are discussed. Prototype multiple quantum spectra of oriented benzene are presented. Redfield relaxation theory and the application of multiple quantum NMR to the study of correlations in fluctuations are presented. A specific example of an oriented methyl group relaxed by paramagnetic impurities is studied in detail. The study of possible correlated motion between two coupled methyl groups by multiple quantum NMR is presented. For a six spin system it is shown that the four-quantum spectrum is sensitive to two-body correlations, and serves a ready test of correlated motion. The study of the spin-lattice dynamics of orienting or tunneling methyl groups (CH/sub 3/ and CD/sub 3/) at low temperatures is presented. The anisotropic spin-lattice relaxation of deuterated hexamethylbenzene, caused by the sixfold reorientation of the molecules, is investigated, and the NMR spectrometers and other experimental details are discussed.
Batalhão, Tiago B; Souza, Alexandre M; Mazzola, Laura; Auccaise, Ruben; Sarthour, Roberto S; Oliveira, Ivan S; Goold, John; De Chiara, Gabriele; Paternostro, Mauro; Serra, Roberto M
2014-10-01
We report the experimental reconstruction of the nonequilibrium work probability distribution in a closed quantum system, and the study of the corresponding quantum fluctuation relations. The experiment uses a liquid-state nuclear magnetic resonance platform that offers full control on the preparation and dynamics of the system. Our endeavors enable the characterization of the out-of-equilibrium dynamics of a quantum spin from a finite-time thermodynamics viewpoint. PMID:25325627
Exploring the nonequilibrium dynamics of ultracold quantum gases by using numerical tools
NASA Astrophysics Data System (ADS)
Heidrich-Meisner, Fabian
Numerical tools such as exact diagonalization or the density matrix renormalization group method have been vital for the study of the nonequilibrium dynamics of strongly correlated many-body systems. Moreover, they provided unique insight for the interpretation of quantum gas experiments, whenever a direct comparison with theory is possible. By considering the example of the experiment by Ronzheimer et al., in which both an interaction quench and the release of bosons from a trap into an empty optical lattice (sudden expansion) was realized, I discuss several nonequilibrium effects of strongly interacting quantum gases. These include the thermalization of a closed quantum system and its connection to the eigenstate thermalization hypothesis, nonequilibrium mass transport, dynamical fermionization, and transient phenomena such as quantum distillation or dynamical quasicondensation. I highlight the role of integrability in giving rise to ballistic transport in strongly interacting 1D systems and in determining the asymptotic state after a quantum quench. The talk concludes with a perspective on open questions concerning 2D systems and the numerical simulation of their nonequilibrium dynamics. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 801.
NASA Astrophysics Data System (ADS)
Neely, Tyler William
Turbulence in classical fluids has been the subject of scientific study for centuries, yet there is still no complete general theory of classical turbulence connecting microscopic physics to macroscopic fluid flows, and this remains one of the open problems in physics. In contrast, the phenomenon of quantum turbulence in superfluids has well-defined theoretical descriptions, based on first principles and microscopic physics, and represents a realm of physics that can connect the classical and quantum worlds. Studies of quantum turbulence may thus be viewed as a path for progress on the long-standing problem of turbulence. A dilute-gas Bose-Einstein condensate (BEC) is, in most cases, a superfluid that supports quantized vortices, the primary structural elements of quantum turbulence. BECs are particularly convenient systems for the study of vortices, as standard techniques allow the microscopic structure and dynamics of the vortices to be investigated. Vortices in BECs can be created and manipulated using a variety of techniques, hence BECs are potentially powerful systems for the microscopic study of quantum turbulence. This dissertation focuses on quantized vortices in BECs, specifically experimental and numerical studies of their formation, dynamics, and decay, in an effort to understand the microscopic nature of vortices as elements of quantum turbulence. Four main experiments were performed, and are described in the main chapters of this dissertation, after introductions to vortices, experimental methods, and turbulence are presented. These experiments were aimed at understanding various aspects of how vortices are created and behave in a superfluid system. They involved vortex dipole nucleation in the breakdown of superfluidity, persistent current generation from a turbulent state in the presence of energy dissipation, decay of angular momentum of a BEC due to trapping potential impurities, and exploration of the spontaneous formation of vortices during the BEC phase transition. These experiments represent progress towards enhanced understanding of the formation, dynamics, and decay of vortices in BECs and thus may be foundational to more general studies of quantum turbulence in superfluids.
A Separable, Dynamically Local Ontological Model of Quantum Mechanics
NASA Astrophysics Data System (ADS)
Pienaar, Jacques
2016-01-01
A model of reality is called separable if the state of a composite system is equal to the union of the states of its parts, located in different regions of space. Spekkens has argued that it is trivial to reproduce the predictions of quantum mechanics using a separable ontological model, provided one allows for arbitrary violations of `dynamical locality'. However, since dynamical locality is strictly weaker than local causality, this leaves open the question of whether an ontological model for quantum mechanics can be both separable and dynamically local. We answer this question in the affirmative, using an ontological model based on previous work by Deutsch and Hayden. Although the original formulation of the model avoids Bell's theorem by denying that measurements result in single, definite outcomes, we show that the model can alternatively be cast in the framework of ontological models, where Bell's theorem does apply. We find that the resulting model violates local causality, but satisfies both separability and dynamical locality, making it a candidate for the `most local' ontological model of quantum mechanics.
Dynamics and improvement of quantum correlations in the triple Jaynes-Cummings model
NASA Astrophysics Data System (ADS)
Feng, Ling-Juan; Zhang, Ying-Jie; Xia, Yun-Jie
2016-05-01
We investigate the dynamics and improvement of tripartite quantum correlations in three atoms interacting with the independent cavities, in terms of genuinely multipartite concurrence, lower bound of concurrence and tripartite geometric quantum discord. By choosing the GHZ and W states as atomic initial states, we study the relationship between the initial state and entanglement transfer, and the robustness of different correlation measures. The results show that the different initial states can control entanglement transfer between the subsystems, and the tripartite geometric quantum discord is more robust than tripartite entanglement in the evolution process. Then, we propose the optimal scheme to improve tripartite entanglement in certain conditions via the weak measurement and quantum measurement reversal. In addition, we find that our study also works for the N-qubit GHZ state by using genuinely multipartite concurrence.
Symmetry and dynamics universality of supermetal in quantum chaos
NASA Astrophysics Data System (ADS)
Fang, Ping; Tian, Chushun; Wang, Jiao
2015-12-01
Chaotic systems exhibit rich quantum dynamical behaviors ranging from dynamical localization to normal diffusion to ballistic motion. Dynamical localization and normal diffusion simulate electron motion in an impure crystal with a vanishing and finite conductivity, i.e., an "Anderson insulator" and a "metal," respectively. Ballistic motion simulates a perfect crystal with diverging conductivity, i.e., a "supermetal." We analytically find and numerically confirm that, for a large class of chaotic systems, the metal-supermetal dynamics crossover occurs and is universal, determined only by the system's symmetry. Furthermore, we show that the universality of this dynamics crossover is identical to that of eigenfunction and spectral fluctuations described by the random matrix theory.
Bell states and entanglement dynamics on two coupled quantum molecules
Oliveira, P.A.; Sanz, L.
2015-05-15
This work provides a complete description of entanglement properties between electrons inside coupled quantum molecules, nanoestructures which consist of two quantum dots. Each electron can tunnel between the two quantum dots inside the molecule, being also coupled by Coulomb interaction. First, it is shown that Bell states act as a natural basis for the description of this physical system, defining the characteristics of the energy spectrum and the eigenstates. Then, the entanglement properties of the eigenstates are discussed, shedding light on the roles of each physical parameters on experimental setup. Finally, a detailed analysis of the dynamics shows the path to generate states with a high degree of entanglement, as well as physical conditions associated with coherent oscillations between separable and Bell states.
Optimally combining dynamical decoupling and quantum error correction.
Paz-Silva, Gerardo A; Lidar, D A
2013-01-01
Quantum control and fault-tolerant quantum computing (FTQC) are two of the cornerstones on which the hope of realizing a large-scale quantum computer is pinned, yet only preliminary steps have been taken towards formalizing the interplay between them. Here we explore this interplay using the powerful strategy of dynamical decoupling (DD), and show how it can be seamlessly and optimally integrated with FTQC. To this end we show how to find the optimal decoupling generator set (DGS) for various subspaces relevant to FTQC, and how to simultaneously decouple them. We focus on stabilizer codes, which represent the largest contribution to the size of the DGS, showing that the intuitive choice comprising the stabilizers and logical operators of the code is in fact optimal, i.e., minimizes a natural cost function associated with the length of DD sequences. Our work brings hybrid DD-FTQC schemes, and their potentially considerable advantages, closer to realization. PMID:23559088
Optimally combining dynamical decoupling and quantum error correction
Paz-Silva, Gerardo A.; Lidar, D. A.
2013-01-01
Quantum control and fault-tolerant quantum computing (FTQC) are two of the cornerstones on which the hope of realizing a large-scale quantum computer is pinned, yet only preliminary steps have been taken towards formalizing the interplay between them. Here we explore this interplay using the powerful strategy of dynamical decoupling (DD), and show how it can be seamlessly and optimally integrated with FTQC. To this end we show how to find the optimal decoupling generator set (DGS) for various subspaces relevant to FTQC, and how to simultaneously decouple them. We focus on stabilizer codes, which represent the largest contribution to the size of the DGS, showing that the intuitive choice comprising the stabilizers and logical operators of the code is in fact optimal, i.e., minimizes a natural cost function associated with the length of DD sequences. Our work brings hybrid DD-FTQC schemes, and their potentially considerable advantages, closer to realization. PMID:23559088
Loop quantum cosmology: from pre-inflationary dynamics to observations
NASA Astrophysics Data System (ADS)
Ashtekar, Abhay; Barrau, Aurélien
2015-12-01
The Planck collaboration has provided us rich information about the early Universe, and a host of new observational missions will soon shed further light on the ‘anomalies’ that appear to exist on the largest angular scales. From a quantum gravity perspective, it is natural to inquire if one can trace back the origin of such puzzling features to Planck scale physics. Loop quantum cosmology provides a promising avenue to explore this issue because of its natural resolution of the big bang singularity. Thanks to advances over the last decade, the theory has matured sufficiently to allow concrete calculations of the phenomenological consequences of its pre-inflationary dynamics. In this article we summarize the current status of the ensuing two-way dialog between quantum gravity and observations.
Dynamical corrections to quantum transition state theory
NASA Astrophysics Data System (ADS)
Cheney, Brian G.; Andersen, Hans C.
2003-06-01
Various versions of quantum transition state theory (QTST) for the calculation of chemical reaction rate coefficients have been developed. The Hansen-Andersen formulation of QTST approximates the reactive flux autocorrelation function of Miller, Schwartz, and Tromp for the problem of interest by the correlation function for a one-dimensional system with a suitably chosen parabolic reference potential. In this paper, we present a systematic method for correcting this approximation in order to obtain more accurate rate constants at low temperatures. Values of the correlation function for real or imaginary times, such as might be obtained from path integral Monte Carlo calculations, are used to construct an improved approximation for the flux autocorrelation function. Our method uses a Bayesian analysis that incorporates a modified form of the maximum entropy method. In contrast to other applications of the maximum entropy method to this problem, the improved approximation is consistent with the known analyticity properties of the correlation function. The method is applied to several test problems, including one based on the H2+Cl reaction. Our method yields significant corrections using a remarkably small amount of information.
Relaxation and coherent oscillations in the spin dynamics of II-VI diluted magnetic quantum wells
NASA Astrophysics Data System (ADS)
Ungar, F.; Cygorek, M.; Tamborenea, P. I.; Axt, V. M.
2015-10-01
We study theoretically the ultrafast spin dynamics of II-VI diluted magnetic quantum wells in the presence of spin-orbit interaction. We extend a recent study where it was shown that the spin-orbit interaction and the exchange sd coupling in bulk and quantum wells can compete resulting in qualitatively new dynamics when they act simultaneously. We concentrate on Hg1-x-yMnxCdyTe quantum wells, which have a highly tunable Rashba spin-orbit coupling. Our calculations use a recently developed formalism which incorporates electronic correlations originating from the exchange sd-coupling. We find that the dependence of electronic spin oscillations on the excess energy changes qualitatively depending on whether or not the spin-orbit interaction dominates or is of comparable strength with the sd interaction.
NASA Astrophysics Data System (ADS)
Suzuki, Yasumitsu; Watanabe, Kazuyuki; Abedi, Ali; Agostini, Federica; Min, Seung Kyu; Maitra, Neepa; Gross, E. K. U.
The exact factorization of the electron-nuclear wave function allows to define the time-dependent potential energy surfaces (TDPESs) responsible for the nuclear dynamics and electron dynamics. Recently a novel coupled-trajectory mixed quantum-classical (CT-MQC) approach based on this TDPES has been developed, which accurately reproduces both nuclear and electron dynamics. Here we study the TDPES for laser-induced electron localization with a view to developing a MQC method for strong-field processes. We show our recent progress in applying the CT-MQC approach to the systems with many degrees of freedom.
NASA Technical Reports Server (NTRS)
Mcnider, Richard T.; Christy, John R.; Cox, Gregory N.
1993-01-01
In order to better understand the dynamics of the global atmosphere, a data set of precision temperature measurements was developed using the NASA built Microwave Sounding Unit. Modeling research was carried out to validate global model outputs using various satellite data. Idealized flows in a rotating annulus were studied and applied to the general circulation of the atmosphere. Dynamic stratospheric ozone fluctuations were investigated. An extensive bibliography and several reprints are appended.
Quantum Dynamics in Continuum for Proton Transport I: Basic Formulation
Chen, Duan; Wei, Guo-Wei
2012-01-01
Proton transport is one of the most important and interesting phenomena in living cells. The present work proposes a multiscale/multiphysics model for the understanding of the molecular mechanism of proton transport in transmembrane proteins. We describe proton dynamics quantum mechanically via a density functional approach while implicitly model other solvent ions as a dielectric continuum to reduce the number of degrees of freedom. The densities of all other ions in the solvent are assumed to obey the Boltzmann distribution. The impact of protein molecular structure and its charge polarization on the proton transport is considered explicitly at the atomic level. We formulate a total free energy functional to put proton kinetic and potential energies as well as electrostatic energy of all ions on an equal footing. The variational principle is employed to derive nonlinear governing equations for the proton transport system. Generalized Poisson-Boltzmann equation and Kohn-Sham equation are obtained from the variational framework. Theoretical formulations for the proton density and proton conductance are constructed based on fundamental principles. The molecular surface of the channel protein is utilized to split the discrete protein domain and the continuum solvent domain, and facilitate the multiscale discrete/continuum/quantum descriptions. A number of mathematical algorithms, including the Dirichlet to Neumann mapping, matched interface and boundary method, Gummel iteration, and Krylov space techniques are utilized to implement the proposed model in a computationally efficient manner. The Gramicidin A (GA) channel is used to demonstrate the performance of the proposed proton transport model and validate the efficiency of proposed mathematical algorithms. The electrostatic characteristics of the GA channel is analyzed with a wide range of model parameters. The proton conductances are studied over a number of applied voltages and reference concentrations. A comparison with experimental data verifies the present model predictions and validates the proposed model. PMID:23550030
NASA Astrophysics Data System (ADS)
Gupta, Manish K.; Navarro, Erik J.; Moulder, Todd A.; Mueller, Jason D.; Balouchi, Ashkan; Brown, Katherine L.; Lee, Hwang; Dowling, Jonathan P.
2015-05-01
The storage of quantum states and its distribution over long distances is essential for emerging quantum technologies such as quantum networks and long distance quantum cryptography. The implementation of polarization-based quantum communication is limited by signal loss and decoherence caused by the birefringence of a single-mode fiber. We investigate the Knill dynamical decoupling scheme, implemented using half-wave plates in a single mode fiber, to minimize decoherence of polarization qubit and show that a fidelity greater than 99 % can be achieved in absence of rotation error and fidelity greater than 96 % can be achieved in presence of rotation error. Such a scheme can be used to preserve any quantum state with high fidelity and has potential application for constructing all optical quantum memory, quantum delay line, and quantum repeater. The authors would like to acknowledge the support from the Air Force office of Scientific Research, the Army Research office, and the National Science Foundation.
Dokainish, Hisham M; Gauld, James W
2013-03-12
The catalytic mechanism of MsrA in Mycobacterium tuberculosis, in which S-methionine sulfoxide (Met-O) is reduced to methionine (Met), has been investigated using docking, molecular dynamics (MD) simulations, and ONIOM (quantum mechanics/molecular mechanics) methods. In addition, the roles of specific active site residues, including an aspartyl (Asp87) near the recycling cysteine, tyrosyls (Tyr44 and Tyr92), and glutamyl (Glu52), have been examined, as well as the general effects of the protein and active site on the nature and properties of mechanistic intermediates. The mechanism is initiated by the transfer of a proton from the catalytic cysteine's thiol (Cys13SH) via a bridging water to the R group carboxylate of Glu52. The now anionic sulfur of Cys13 nucleophilically attacks the substrate's sulfur with concomitant transfer of a proton from Glu52 to the sulfoxide oxygen, generating a sulfurane. The active site enhances the proton affinity of the sulfurane oxygen, which can readily accept a proton from the phenolic hydroxyls of Tyr44 or Tyr92 to give a sulfonium cation. Subsequently, Asp87 and the recycling cysteine (Cys154) can facilitate nucleophilic attack of a solvent water at the Cys13S center of the sulfonium to give a sulfenic acid (Cys13SOH) and Met. For the subsequent reduction of Cys13SOH with intramolecular disulfide bond formation, Asp87 can help facilitate nucleophilic attack of Cys154S at the sulfur of Cys13SOH by deprotonating its thiol. This reduction is found likely to occur readily upon suitable positioning of the active site hydrogen bond network and the sulfur centers of both Cys13 and Cys154. The calculated rate-limiting barrier is in good agreement with experiment. PMID:23418817
Dynamical quantum Hall effect in the parameter space
Gritsev, V.; Polkovnikov, A.
2012-01-01
Geometric phases in quantum mechanics play an extraordinary role in broadening our understanding of fundamental significance of geometry in nature. One of the best known examples is the Berry phase [M.V. Berry (1984), Proc. Royal. Soc. London A, 392:45], which naturally emerges in quantum adiabatic evolution. So far the applicability and measurements of the Berry phase were mostly limited to systems of weakly interacting quasi-particles, where interference experiments are feasible. Here we show how one can go beyond this limitation and observe the Berry curvature, and hence the Berry phase, in generic systems as a nonadiabatic response of physical observables to the rate of change of an external parameter. These results can be interpreted as a dynamical quantum Hall effect in a parameter space. The conventional quantum Hall effect is a particular example of the general relation if one views the electric field as a rate of change of the vector potential. We illustrate our findings by analyzing the response of interacting spin chains to a rotating magnetic field. We observe the quantization of this response, which we term the rotational quantum Hall effect. PMID:22493228
Dynamics, synchronization, and quantum phase transitions of two dissipative spins
Orth, Peter P.; Le Hur, Karyn; Roosen, David; Hofstetter, Walter
2010-10-01
We analyze the static and dynamic properties of two Ising-coupled quantum spins embedded in a common bosonic bath as an archetype of dissipative quantum mechanics. First, we elucidate the ground-state phase diagram for an Ohmic and a sub-Ohmic bath using a combination of bosonic numerical renormalization group (NRG), analytical techniques, and intuitive arguments. Second, by employing the time-dependent NRG we investigate the system's rich dynamical behavior arising from the complex interplay between spin-spin and spin-bath interactions. Interestingly, spin oscillations can synchronize due to the proximity of the common non-Markovian bath and the system displays highly entangled steady states for certain nonequilibrium initial preparations. We complement our nonperturbative numerical results by exact analytical solutions when available and provide quantitative limits on the applicability of the perturbative Bloch-Redfield approach at weak coupling.
Universal short-time quantum critical dynamics in imaginary time
NASA Astrophysics Data System (ADS)
Yin, Shuai; Mai, Peizhi; Zhong, Fan
2014-04-01
We propose a scaling theory for the universal imaginary-time quantum critical dynamics for both short and long times. We discover that there exists a universal critical initial slip related to a small initial order parameter M0. In this stage, the order parameter M increases with the imaginary time τ as M ∝M0τθ with a universal initial-slip exponent θ. For the one-dimensional transverse-field Ising model, we estimate θ to be 0.373, which is markedly distinct from its classical counterpart. Apart from the local order parameter, we also show that the entanglement entropy exhibits universal behavior in the short-time region. As the critical exponents in the early stage and in equilibrium are identical, we apply the short-time dynamics method to determine quantum critical properties. The method is generally applicable in both the Landau-Ginzburg-Wilson paradigm and topological phase transitions.
Extended space expectation values in quantum dynamical system evolutions
Demiralp, Metin
2014-10-06
The time variant power series expansion for the expectation value of a given quantum dynamical operator is well-known and well-investigated issue in quantum dynamics. However, depending on the operator and Hamiltonian singularities this expansion either may not exist or may not converge for all time instances except the beginning of the evolution. This work focuses on this issue and seeks certain cures for the negativities. We work in the extended space obtained by adding all images of the initial wave function under the system Hamiltonian’s positive integer powers. This requires the introduction of certain appropriately defined weight operators. The resulting better convergence in the temporal power series urges us to call the new defined entities “extended space expectation values” even though they are constructed over certain weight operators and are somehow pseudo expectation values.
On the irreversible dynamics emerging from quantum resonances
NASA Astrophysics Data System (ADS)
Könenberg, M.; Merkli, M.
2016-03-01
We consider the dynamics of quantum systems which possess stationary states as well as slowly decaying, metastable states arising from the perturbation of bound states. We give a decomposition of the propagator into a sum of a stationary part, one exponentially decaying in time and a polynomially decaying remainder. The exponential decay rates and the directions of decay in Hilbert space are determined, respectively, by complex resonance energies and by projections onto resonance states. Our approach is based on an elementary application of the Feshbach map. It is applicable to open quantum systems and to situations where spectral deformation theory fails. We derive a detailed description of the dynamics of the spin-boson model at arbitrary coupling strength.
Rapid cooling to quantum degeneracy in dynamically shaped atom traps
NASA Astrophysics Data System (ADS)
Roy, Richard; Green, Alaina; Bowler, Ryan; Gupta, Subhadeep
2016-04-01
We report on a general method for the rapid production of quantum degenerate gases. Using 174Yb, we achieve an experimental cycle time as low as 1.6-1.8 s for the production of Bose-Einstein condensates (BECs) of (0.5 -1 ) ×105 atoms. While laser cooling to 30 μ K proceeds in a standard way, evaporative cooling is highly optimized by performing it in an optical trap that is dynamically shaped by utilizing the time-averaged potential of a single laser beam moving rapidly in one dimension. We also produce large (>106 ) atom number BECs and successfully model the evaporation dynamics over more than three orders of magnitude in phase space density. Our method provides a simple and general approach to solving the problem of long production times of quantum degenerate gases.
Dynamical localization simulated on a few-qubit quantum computer
Benenti, Giuliano; Montangero, Simone; Casati, Giulio; Shepelyansky, Dima L.
2003-05-01
We show that a quantum computer operating with a small number of qubits can simulate the dynamical localization of classical chaos in a system described by the quantum sawtooth map model. The dynamics of the system is computed efficiently up to a time t{>=}l, and then the localization length l can be obtained with accuracy {nu} by means of order 1/{nu}{sup 2} computer runs, followed by coarse-grained projective measurements on the computational basis. We also show that in the presence of static imperfections, a reliable computation of the localization length is possible without error correction up to an imperfection threshold which drops polynomially with the number of qubits.
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".
Hele, Timothy J H; Willatt, Michael J; Muolo, Andrea; Althorpe, Stuart C
2015-04-01
We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or "classical Wigner approximation") results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their "Matsubara" values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ(2) at ħ(0) (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting "Matsubara" dynamics is inherently classical (since all terms O(ħ(2)) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods. PMID:25854224
Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics"
NASA Astrophysics Data System (ADS)
Hele, Timothy J. H.; Willatt, Michael J.; Muolo, Andrea; Althorpe, Stuart C.
2015-04-01
We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or "classical Wigner approximation") results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their "Matsubara" values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ2 at ħ0 (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting "Matsubara" dynamics is inherently classical (since all terms O ( ħ 2 ) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods.
Non-relativistic Gravity in Entropic Quantum Dynamics
Johnson, David T.; Caticha, Ariel
2011-03-14
Symmetries and transformations are explored in the framework of entropic quantum dynamics. This discussion leads to two conditions that are required for any transformation to qualify as a symmetry. The heart of this work lies in the application of these conditions to the extended Galilean transformation, which admits features of both special and general relativity. The effective gravitational potential representative of the strong equivalence principle arises naturally.
Andreev reflection, a tool to investigate vortex dynamics and quantum turbulence in 3He-B
Fisher, Shaun Neil; Jackson, Martin James; Sergeev, Yuri A.; Tsepelin, Viktor
2014-01-01
Andreev reflection of quasiparticle excitations provides a sensitive and passive probe of flow in superfluid 3He-B. It is particularly useful for studying complex flows generated by vortex rings and vortex tangles (quantum turbulence). We describe the reflection process and discuss the results of numerical simulations of Andreev reflection from vortex rings and from quantum turbulence. We present measurements of vortices generated by a vibrating grid resonator at very low temperatures. The Andreev reflection is measured using an array of vibrating wire sensors. At low grid velocities, ballistic vortex rings are produced. At higher grid velocities, the rings collide and reconnect to produce quantum turbulence. We discuss spatial correlations of the fluctuating vortex signals measured by the different sensor wires. These reveal detailed information about the formation of quantum turbulence and about the underlying vortex dynamics. PMID:24704872
Quantum dynamics of the avian compass
NASA Astrophysics Data System (ADS)
Walters, Zachary B.
2014-10-01
The ability of migratory birds to orient relative to the Earth's magnetic field is believed to involve a coherent superposition of two spin states of a radical electron pair. However, the mechanism by which this coherence can be maintained in the face of strong interactions with the cellular environment has remained unclear. This paper addresses the problem of decoherence between two electron spins due to hyperfine interaction with a bath of spin-1/2 nuclei. Dynamics of the radical pair density matrix are derived and shown to yield a simple mechanism for sensing magnetic field orientation. Rates of dephasing and decoherence are calculated ab initio and found to yield millisecond coherence times, consistent with behavioral experiments.
Dynamics of quantum turbulence of different spectra
Walmsley, Paul; Zmeev, Dmitry; Pakpour, Fatemeh; Golov, Andrei
2014-01-01
Turbulence in a superfluid in the zero-temperature limit consists of a dynamic tangle of quantized vortex filaments. Different types of turbulence are possible depending on the level of correlations in the orientation of vortex lines. We provide an overview of turbulence in superfluid 4He with a particular focus on recent experiments probing the decay of turbulence in the zero-temperature regime below 0.5 K. We describe extensive measurements of the vortex line density during the free decay of different types of turbulence: ultraquantum and quasiclassical turbulence in both stationary and rotating containers. The observed decays and the effective dissipation as a function of temperature are compared with theoretical models and numerical simulations. PMID:24704876
Space-Adiabatic Perturbation Theory in Quantum Dynamics
NASA Astrophysics Data System (ADS)
Panati, Gianluca; Spohn, Herbert; Teufel, Stefan
2002-06-01
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schrödinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from dynamics. The kinematics is defined through a subspace of the full Hilbert space for which transitions to other band subspaces are suppressed to all orders, and the dynamics operates in that subspace in terms of an effective intraband Hamiltonian. As novel applications, we discuss the Born-Oppenheimer theory to second order and derive for the first time the nonperturbative definition of the g factor of the electron within nonrelativistic quantum electrodynamics.
Method for discovering relationships in data by dynamic quantum clustering
Weinstein, Marvin; Horn, David
2014-10-28
Data clustering is provided according to a dynamical framework based on quantum mechanical time evolution of states corresponding to data points. To expedite computations, we can approximate the time-dependent Hamiltonian formalism by a truncated calculation within a set of Gaussian wave-functions (coherent states) centered around the original points. This allows for analytic evaluation of the time evolution of all such states, opening up the possibility of exploration of relationships among data-points through observation of varying dynamical-distances among points and convergence of points into clusters. This formalism may be further supplemented by preprocessing, such as dimensional reduction through singular value decomposition and/or feature filtering.
Phase-ordering dynamics in itinerant quantum ferromagnets
NASA Astrophysics Data System (ADS)
Saha, R.; Belitz, D.; Kirkpatrick, T. R.
2007-03-01
Phase ordering following a rapid quench from the disordered phase to the ordered phase occurs via growth of domains that arise from spontaneous fluctuations. The linear size L of these domains grow as a power law function of time for late times: L(t) t^1/z, with z a dynamical exponent[1]. Until now this description of phase ordering dynamics has been applied to classical systems only. We apply this theory to describe domain growth in both clean and dirty itinerant quantum ferromagnets. The fluctuation effects that invalidate Hertz's theory of the quantum phase transition[2] also affect the phase ordering. For a quench into the ordered phase a transient regime appears, where the dynamical exponent differs from the classical case, and for asymptotically long times the prefactor of the growth law has an anomalous magnetization dependence[3]. A quench to the quantum critical point results in a growth law which is not a power-law function of time.[1] A.J. Bray, Adv. in Phys. 43, 357 (1994). [2] D. Belitz, T.R. Kirkpatrick, and T. Vojta, Rev. Mod. Phys. 77, 579 (2005). [3] D. Belitz, T. R. Kirkpatrick, and Ronojoy Saha, cond-mat/0610650.
NASA Astrophysics Data System (ADS)
Bartolomeo, Daniel; Caticha, Ariel
2016-03-01
Entropic Dynamics (ED) is a framework that allows the formulation of dynamical theories as an application of entropic methods of inference. In the generic application of ED to derive the Schrödinger equation for N particles the dynamics is a non-dissipative diffusion in which the system follows a “Brownian” trajectory with fluctuations superposed on a smooth drift. We show that there is a family of ED models that differ at the “microscopic” or sub-quantum level in that one can enhance or suppress the fluctuations relative to the drift. Nevertheless, members of this family belong to the same universality class in that they all lead to the same emergent Schrödinger behavior at the “macroscopic” or quantum level. The model in which fluctuations are totally suppressed is of particular interest: the system evolves along the smooth lines of probability flow. Thus ED includes the Bohmian or causal form of quantum mechanics as a special limiting case. We briefly explore a different universality class - a nondissipative dynamics with microscopic fluctuations but no quantum potential. The Bohmian limit of these hybrid models is equivalent to classical mechanics. Finally we show that the Heisenberg uncertainty relation is unaffected either by enhancing or suppressing microscopic fluctuations or by switching off the quantum potential.
NASA Astrophysics Data System (ADS)
Bhole, Gaurav; Anjusha, V. S.; Mahesh, T. S.
2016-04-01
A robust control over quantum dynamics is of paramount importance for quantum technologies. Many of the existing control techniques are based on smooth Hamiltonian modulations involving repeated calculations of basic unitaries resulting in time complexities scaling rapidly with the length of the control sequence. Here we show that bang-bang controls need one-time calculation of basic unitaries and hence scale much more efficiently. By employing a global optimization routine such as the genetic algorithm, it is possible to synthesize not only highly intricate unitaries, but also certain nonunitary operations. We demonstrate the unitary control through the implementation of the optimal fixed-point quantum search algorithm in a three-qubit nuclear magnetic resonance (NMR) system. Moreover, by combining the bang-bang pulses with the crusher gradients, we also demonstrate nonunitary transformations of thermal equilibrium states into effective pure states in three- as well as five-qubit NMR systems.
Quantum control and long-range quantum correlations in dynamical Casimir arrays
NASA Astrophysics Data System (ADS)
Stassi, Roberto; De Liberato, Simone; Garziano, Luigi; Spagnolo, Bernardo; Savasta, Salvatore
2015-07-01
The recent observation of the dynamical Casimir effect in a modulated superconducting waveguide, culminating thirty years of worldwide research, empowered the quantum technology community with a tool to create entangled photons on chip. In this work we show how, going beyond the single waveguide paradigm using a scalable array, it is possible to create multipartite nonclassical states, with the possibility to control the long-range quantum correlations of the emitted photons. In particular, our finite-temperature theory shows how maximally entangled NOON states can be engineered in a realistic setup. The results presented here open the way to new kinds of quantum fluids of light, arising from modulated vacuum fluctuations in linear systems.
Dynamics of symmetry breaking during quantum real-time evolution in a minimal model system.
Heyl, Markus; Vojta, Matthias
2014-10-31
One necessary criterion for the thermalization of a nonequilibrium quantum many-particle system is ergodicity. It is, however, not sufficient in cases where the asymptotic long-time state lies in a symmetry-broken phase but the initial state of nonequilibrium time evolution is fully symmetric with respect to this symmetry. In equilibrium, one particular symmetry-broken state is chosen as a result of an infinitesimal symmetry-breaking perturbation. From a dynamical point of view the question is: Can such an infinitesimal perturbation be sufficient for the system to establish a nonvanishing order during quantum real-time evolution? We study this question analytically for a minimal model system that can be associated with symmetry breaking, the ferromagnetic Kondo model. We show that after a quantum quench from a completely symmetric state the system is able to break its symmetry dynamically and discuss how these features can be observed experimentally. PMID:25396355
NON-EQUILIBRIUM DYNAMICS OF MANY-BODY QUANTUM SYSTEMS: FUNDAMENTALS AND NEW FRONTIER
DeMille, David; LeHur, Karyn
2013-11-27
Rapid progress in nanotechnology and naofabrication techniques has ushered in a new era of quantum transport experiments. This has in turn heightened the interest in theoretical understanding of nonequilibrium dynamics of strongly correlated quantum systems. This project has advanced the frontiers of understanding in this area along several fronts. For example, we showed that under certain conditions, quantum impurities out of equilibrium can be reformulated in terms of an effective equilibrium theory; this makes it possible to use the gamut of tools available for quantum systems in equilibrium. On a different front, we demonstrated that the elastic power of a transmitted microwave photon in circuit QED systems can exhibit a many-body Kondo resonance. We also showed that under many circumstances, bipartite fluctuations of particle number provide an effective tool for studying many-body physics—particularly the entanglement properties of a many-body system. This implies that it should be possible to measure many-body entanglement in relatively simple and tractable quantum systems. In addition, we studied charge relaxation in quantum RC circuits with a large number of conducting channels, and elucidated its relation to Kondo models in various regimes. We also extended our earlier work on the dynamics of driven and dissipative quantum spin-boson impurity systems, deriving a new formalism that makes it possible to compute the full spin density matrix and spin-spin correlation functions beyond the weak coupling limit. Finally, we provided a comprehensive analysis of the nonequilibrium transport near a quantum phase transition in the case of a spinless dissipative resonant-level model. This project supported the research of two Ph.D. students and two postdoctoral researchers, whose training will allow them to further advance the field in coming years.
Regular and chaotic quantum dynamics in atom-diatom reactive collisions
Gevorkyan, A. S.; Nyman, G.
2008-05-15
A new microirreversible 3D theory of quantum multichannel scattering in the three-body system is developed. The quantum approach is constructed on the generating trajectory tubes which allow taking into account influence of classical nonintegrability of the dynamical quantum system. When the volume of classical chaos in phase space is larger than the quantum cell in the corresponding quantum system, quantum chaos is generated. The probability of quantum transitions is constructed for this case. The collinear collision of the Li + (FH) {sup {yields}}(LiF) + H system is used for numerical illustration of a system generating quantum (wave) chaos.
Quantum-gravity induced Lorentz violation and dynamical mass generation
Mavromatos, Nick E.
2011-01-15
In the eprint by Jean Alexandre [arXiv:1009.5834], a minimal extension of (3+1)-dimensional quantum electrodynamics has been proposed, which includes Lorentz violation (LV) in the form of higher-(spatial)-derivative isotropic terms in the gauge sector, suppressed by a mass scale M. The model can lead to dynamical mass generation for charged fermions. In this article, I elaborate further on this idea and I attempt to connect it to specific quantum-gravity models, inspired from string/brane theory. Specifically, in the first part of the article, I comment briefly on the gauge dependence of the dynamical mass generation in the approximations of J. Alexandre [arXiv:1009.5834.], and I propose a possible avenue for obtaining the true gauge-parameter-independent value of the mass by means of pinch technique argumentations. In the second part of the work, I embed the LV QED model into multibrane world scenarios with a view to provide a geometrical way of enhancing the dynamical mass to phenomenologically realistic values by means of bulk warp metric factors, in an (inverse) Randall-Sundrum hierarchy. Finally, in the third part of this paper, I demonstrate that such Lorentz-violating QED models may represent parts of a low-energy effective action (of Finsler-Born-Infeld type) of open strings propagating in quantum D0-particle stochastic space-time foam backgrounds, which are viewed as consistent quantum-gravity configurations. To capture correctly the quantum-fluctuating nature of the foam background, I replace the D0-recoil-velocity parts of this action by appropriate gradient operators in three-space, keeping the photon field part intact. This is consistent with the summation over world-sheet genera in the first-quantized string approach. I identify a class of quantum orderings which leads to the LV QED action of J. Alexandre, arXiv:1009.5834. In this way I argue, following the logic in that work, that the D-foam can lead to dynamically generated masses for charged-matter (fermionic) excitations interacting with it.
Zheludev, Andrey I; Garlea, Vasile O; Masuda, T.; Manaka, H.; Regnault, L.-P.; Ressouche, E.; Grenier, B.; Chung, J.-H.; Qiu, Y.; Habicht, Klaus; Kiefer, K.; Boehm, Martin
2007-01-01
Inelastic and elastic neutron scattering is used to study spin correlations in the quasi-one-dimensional quantum antiferromagnet IPA-CuCl3 in strong applied magnetic fields. A condensation of magnons and commensurate transverse long-range ordering is observe at a critical field Hc=9.5 T. The field dependencies of the energies and polarizations of all magnon branches are investigated both below and above the transition point. Their dispersion is measured across the entire one-dimensional Brillouin zone in magnetic fields up to 14 T. The critical wave vector of magnon spectrum truncation Masuda et al., Phys. Rev. Lett. 96, 047210 2006 is found to shift from hc0,35 at HHC to hc=0.25 for HHC. A drastic reduction of magnon bandwidths in the ordered phase Garlea et al., Phys. Rev. Lett. 98, 167202 2007 is observed and studied in detail. New features of the spectrum, presumably related to this bandwidth collapse, are observed just above the transition field.
Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.
Heaps, Charles W; Mazziotti, David A
2016-04-28
Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant. PMID:27131532
Yan, Pengxiu; Wang, Yuping; Li, Yida; Wang, Dunyou
2015-04-28
A time-dependent, quantum reaction dynamics calculation with seven degrees of freedom was carried out to study the energy efficiency in surmounting the approximate center energy barrier of OH + CH{sub 3}. The calculation shows the OH vibration excitations greatly enhance the reactivity, whereas the vibrational excitations of CH{sub 3} and the rotational excitations hinder the reactivity. On the basis of equal amount of total energy, although this reaction has a slight early barrier, it is the OH vibrational energy that is the dominate force in promoting the reactivity, not the translational energy. The studies on both the forward O + CH{sub 4} and reverse OH + CH{sub 3} reactions demonstrate, for these central barrier reactions, a small change of the barrier location can significantly change the energy efficacy roles on the reactivity. The calculated rate constants agree with the experimental data.
Canonical versus noncanonical equilibration dynamics of open quantum systems.
Yang, Chun-Jie; An, Jun-Hong; Luo, Hong-Gang; Li, Yading; Oh, C H
2014-08-01
In statistical mechanics, any quantum system in equilibrium with its weakly coupled reservoir is described by a canonical state at the same temperature as the reservoir. Here, by studying the equilibration dynamics of a harmonic oscillator interacting with a reservoir, we evaluate microscopically the condition under which the equilibration to a canonical state is valid. It is revealed that the non-Markovian effect and the availability of a stationary state of the total system play a profound role in the equilibration. In the Markovian limit, the conventional canonical state can be recovered. In the non-Markovian regime, when the stationary state is absent, the system equilibrates to a generalized canonical state at an effective temperature; whenever the stationary state is present, the equilibrium state of the system cannot be described by any canonical state anymore. Our finding of the physical condition on such noncanonical equilibration might have significant impact on statistical physics. A physical scheme based on circuit QED is proposed to test our results. PMID:25215704
Probing detonation physics and chemistry using molecular dynamics and quantum chemistry techniques
Cook, M.D.; Fellows, J.; Haskins, P.J.
1996-07-01
Modern quantum chemistry and molecular dynamics computer codes are powerful tools with which to study the physics and chemistry of energetic materials at the molecular level. Quantum chemistry calculations, on one or two energetic molecules, can give valuable information about the initial steps in their decomposition. Molecular dynamics calculations, even with empirical potentials, can yield important information about the physical processes involved in the initiation and growth of reaction of energetic materials. The combination of molecular dynamics and quantum chemistry techniques offers the potential to probe energetic material reaction chemistry in real systems, in some detail, in the near future. Such an approach is vital if one is to be able to create new realistic macroscopic models within hydrocodes that can describe the initiation and growth of reaction in explosives. This paper gives an overview of the approach being adopted at DRA Fort Halstead to understanding energetic materials at the molecular level. In particular, the use of quantum chemistry and molecular dynamics to help construct new macroscopic models will be discussed.
Exploring Quantum Many-Body Spin Dynamics with Truncated Wigner Methods
NASA Astrophysics Data System (ADS)
Schachenmayer, Johannes
Recent experiments in atomic, molecular, and optical physics offer controlled and clean environments to experimentally study non-equilibrium dynamics of large many-body quantum spin-models with variable range interactions. Thus, efficient computation of such dynamics is of great importance. While in one dimension, time-dependent density matrix renormalization group methods (t-DMRG) have proven effective under certain conditions, computing dynamics in higher dimensional systems remains an outstanding challenge. Recently we formulated the discrete truncated Wigner approximation (DTWA), a semiclassical method based on the truncated Wigner approximation (TWA) that has been proven to be surprisingly accurate in predicting quench dynamics in high-dimensional lattices with up to tens of thousands of quantum spins. Here, we introduce the DTWA and show how it can compute time-evolution of quantum states in experiments that engineer spin-models with polar molecules in optical lattices or with ions in two-dimensional Penning traps. We show, how the DTWA can provide results for the time-evolution of classical and quantum correlations in quench experiments in regimes where other numerical methods are generally unreliable. We report on progress of how to incorporate higher order corrections to the method, and how to adapt it to systems with both spin and bosonic degrees of freedom.
Akimov, Alexey V
2016-06-30
The "methodology discovery" library for quantum and classical dynamics simulations is presented. One of the major foci of the code is on nonadiabatic molecular dynamics simulations with model and atomistic Hamiltonians treated on the same footing. The essential aspects of the methodology, design philosophy, and implementation are discussed. The code capabilities are demonstrated on a number of model and atomistic test cases. It is demonstrated how the library can be used to study methodologies for quantum and classical dynamics, as well as a tool for performing detailed atomistic studies of nonadiabatic processes in molecular systems. The source code and additional information are available on the Web at http://www.acsu.buffalo.edu/~alexeyak/libra/index.html. © 2016 Wiley Periodicals, Inc. PMID:27016373
NASA Astrophysics Data System (ADS)
Olmos, Beatriz; Lesanovsky, Igor; Garrahan, Juan P.
2014-10-01
We explore the relaxation dynamics of quantum many-body systems that undergo purely dissipative dynamics through non-classical jump operators that can establish quantum coherence. Our goal is to shed light on the differences in the relaxation dynamics that arise in comparison to systems evolving via classical rate equations. In particular, we focus on a scenario where both quantum and classical dissipative evolution lead to a stationary state with the same values of diagonal or "classical" observables. As a basis for illustrating our ideas we use spin systems whose dynamics becomes correlated and complex due to dynamical constraints, inspired by kinetically constrained models (KCMs) of classical glasses. We show that in the quantum case the relaxation can be orders of magnitude slower than the classical one due to the presence of quantum coherences. Aspects of these idealized quantum KCMs become manifest in a strongly interacting Rydberg gas under electromagnetically induced transparency (EIT) conditions in an appropriate limit. Beyond revealing a link between this Rydberg gas and the rather abstract dissipative KCMs of quantum glassy systems, our study sheds light on the limitations of the use of classical rate equations for capturing the non-equilibrium behavior of this many-body system.
Stabilizing simulations of complex stochastic representations for quantum dynamical systems
NASA Astrophysics Data System (ADS)
Perret, C.; Petersen, W. P.
2011-03-01
Path integral representations of quantum dynamics can often be formulated as stochastic differential equations (SDEs). In a series of papers, Corney and Drummond (2004 Phys. Rev. Lett. 93 260401), Deuar and Drummond (2001 Comput. Phys. Commun. 142 442-5), Drummond and Gardnier (1980 J. Phys. A: Math. Gen. 13 2353-68), Gardiner and Zoller (2004 Quantum Noise: A Handbook of Markovian and Non-Markovian Quantum Stochastic Methods with Applications to Quantum Optics (Springer Series in Synergetics) 3rd edn (Berlin: Springer)) and Gilchrist et al (1997 Phys. Rev. A 55 3014-32) and their collaborators have derived SDEs from coherent states representations for density matrices. Computationally, these SDEs are attractive because they seem simple to simulate. They can be quite unstable, however. In this paper, we consider some of the instabilities and propose a few remedies. Particularly, because the variances of the simulated paths typically grow exponentially, the processes become de-localized in relatively short times. Hence, the issues of boundary conditions and stable integration methods become important. We use the Bose-Einstein Hamiltonian as an example. Our results reveal that it is possible to significantly extend integration times and show the periodic structure of certain functionals.
Relaxation Dynamics and Pre-thermalization in an isolated Quantum System
NASA Astrophysics Data System (ADS)
Schmiedmayer, Jörg
2012-02-01
Understanding non-equilibrium dynamics of many-body quantum systems is crucial for understanding many fundamental and applied physics problems ranging from decoherence and equilibration to the development of future quantum technologies such as quantum computers which are inherently non-equilibrium quantum systems. One of the biggest challenges is that there is no general approach to characterize the resulting quantum states. In this talk I will present how to use the full distribution functions of a quantum observable to study the relaxation dynamics in one-dimensional quantum systems and to characterize the underlying many body states. Interfering two 1 dimensional quantum gases allows to study how the coherence created between the two many body systems by the splitting process [1] slowly dies by coupling to the many internal degrees of freedom available [2]. To reveal the nature of the quantum states behind this de-coherence we analyze the interference of the two evolving quantum systems. The full distribution function of the shot to shot variations of the interference patterns [3,4], especially its higher moments, allows characterizing the underlying physical processes [5]. Two distinct regimes are clearly visible in the experiment: for short length scales the system is characterized by spin diffusion, for long length scales by spin decay [6]. After a rapid evolution the distributions approach a steady state which can be characterized by thermal distribution functions. Interestingly, its (effective) temperature is over five times lower than the kinetic temperature of the initial system. Our system, being a weakly-interacting Bosons in one dimension, is nearly integrable and the dynamics is constrained by constants of motion which leads to the establishment of a generalized Gibbs ensemble and pre-thermalization. We therefore interpret our observations as an illustration of the fast relaxation of a nearly integrable many-body system to a quasi-steady state through de-phasing. The observation of an effective temperature significant different from the expected kinetic temperature supports the observation of the generalized Gibbs state [6]. [4pt] [1] T. Schumm et al. Nature Physics, 1, 57 (2005).[0pt] [2] S. Hofferberth et al. Nature 449, 324 (2007).[0pt] [3] A. Polkovnikov, et al. Proc. Natl. Acad. Sci. 103, 6125 (2006); V. Gritsev, et al., Nature Phys. 2, 705 (2006); [0pt] [4] S. Hofferberth et al. Nature Physics 4, 489 (2008); [0pt] [5] T. Kitagawa, et al., Phys. Rev. Lett. 104, 255302 (2010); New Journal of Physcs, 13 073018 (2011)[0pt] [6] Gring et al., to be published
Dynamic and steady control of quantum coherence in photonic crystals via the Zeeman effect
NASA Astrophysics Data System (ADS)
Chen, LuZhou; Huang, YongGang; Jin, ChongJun; Wang, XueHua
2012-12-01
The dynamic evolution of a multi-level atom in the three-dimensional photonic crystal under an applied magnetic field is investigated. By combining the Zeeman effect with the photonic band gap effect, the dynamic quantum superposition states and steady quantum coherent trapping states of the atom can be flexibly controlled. This paves the way for coherent manipulation of quantum states in the solid-state system, which has important applications in quantum information processing.
Gradient Symplectic Algorithms for Solving Quantum Dynamical Problems
NASA Astrophysics Data System (ADS)
Chin, Siu A.; Chen, C. R.; Auer, J.; Krotscheck, E.
2002-03-01
Recent advances[1] in factorizing the classical and quantum evolution operator to fourth order with purely positive coefficients have produce a new class of Monte Carlo[2,3] and quantum dynamical algorithms[4,5] that are at least two orders of magnitude better than existing algorithms of comparble order. This talk will focus on solving the Schrodinger equation in real and imaginary time for the extraction of dynamical information and for the determination of eigenvalue-function pairs from large 3-D grids. References: [1]S. A. Chin, ``Symplectic Integrators From Composite Operator Factorizations" Phys. Lett. A226, 344 (1997). [2]H. A. Forbert and S. A. Chin ``Fourth-order algorithms for solving the multivariable Langevin equation and the Kramers equation", Phys. Rev. E63, 016703 (2001). [3]H. A. Forbert and S. A. Chin, ``Fourth-order diffusion Monte Carlo algorithms for solving quantum many-body problems", Phys. Rev. B63, 144518 (2001). [4]S. A. Chin and C. R. Chen, ``Fourth order gradient symplectic integrator methods for solving the time-dependent Schrodinger equation", J. Chem. Phys. 114, 7338 (2001). [5]J. Auer, E. Krotscheck, and S. A. Chin, ``A fourth-order real-space algorithm for solving local Schrodinger equations", J. Chem. Phys. 115, 6841 (2001).
Comparative study of the performance of quantum annealing and simulated annealing
NASA Astrophysics Data System (ADS)
Nishimori, Hidetoshi; Tsuda, Junichi; Knysh, Sergey
2015-01-01
Relations of simulated annealing and quantum annealing are studied by a mapping from the transition matrix of classical Markovian dynamics of the Ising model to a quantum Hamiltonian and vice versa. It is shown that these two operators, the transition matrix and the Hamiltonian, share the eigenvalue spectrum. Thus, if simulated annealing with slow temperature change does not encounter a difficulty caused by an exponentially long relaxation time at a first-order phase transition, the same is true for the corresponding process of quantum annealing in the adiabatic limit. One of the important differences between the classical-to-quantum mapping and the converse quantum-to-classical mapping is that the Markovian dynamics of a short-range Ising model is mapped to a short-range quantum system, but the converse mapping from a short-range quantum system to a classical one results in long-range interactions. This leads to a difference in efficiencies that simulated annealing can be efficiently simulated by quantum annealing but the converse is not necessarily true. We conclude that quantum annealing is easier to implement and is more flexible than simulated annealing. We also point out that the present mapping can be extended to accommodate explicit time dependence of temperature, which is used to justify the quantum-mechanical analysis of simulated annealing by Somma, Batista, and Ortiz. Additionally, an alternative method to solve the nonequilibrium dynamics of the one-dimensional Ising model is provided through the classical-to-quantum mapping.
Collision Microscope to Study Many-Body Quantum Entanglement
NASA Astrophysics Data System (ADS)
Price, Craig; Liu, Qi; Gemelke, Nathan
2014-05-01
Quantum entanglement over long length scales is present in both quantum critical and quantum ordered many-body systems and can often be used as a fingerprint for underlying dynamics or ground-state structure. Limited quantum measurement and thermal back-action via controlled collisions of cold atoms and subsequent optical detection can be used to probe long-range entanglement. Entanglement Entropy has recently arisen as a quantitative vehicle to describe entanglement in thermodynamic systems, and its scaling with area can reveal detailed character of the system. We present progress in constructing an apparatus to experimentally extract Entanglement Entropy through pair-wise entanglement of cold fermionic potassium and bosonic cesium gases. The measurement will be made by translating localized probe atoms through a portion of a strongly entangled sample, then recording the heating effect of back-action after optical detection of probe atoms. To do so, precise independent control over the atoms will be maintained in a bichromatic lattice formed with a monolithic, common-mode optical setup imbedded in a quantum gas microscope. Other applications are discussed, including cooling of a Mott-Insulator and study of non-equilibrium quantum systems.
Hermitian non-Markovian stochastic master equations for quantum dissipative dynamics
NASA Astrophysics Data System (ADS)
Yan, Yun-An; Zhou, Yun
2015-08-01
It remains a challenge for theory to simulate nonperturbative and non-Markovian quantum dissipative dynamics at low temperatures. In this study we suggest a Hermitian non-Markovian stochastic master equation suitable for dissipative dynamics at arbitrary temperatures. The memory effect of the bath is embedded within two real correlated Gaussian noises. This scheme is numerically verified by the hierarchical equation of motion and symmetry preserving for a symmetric two-level system. An exemplary application is carried out for the dynamics over a broad range of temperatures to investigate the temperature dependence of the Rabi frequency shift and the non-Markovianity.
The Quantum Electron Dynamics of Materials Subjected to Extreme Environments
NASA Astrophysics Data System (ADS)
Theofanis, Patrick Lauren
Quantum wavepacket molecular dynamics simulations are used to study the effects of extreme environments on materials. The electron forcefield (eFF) method provides energies and forces from which wavepackets can be propagated in time under conditions ranging from standard temperature and pressure to tens of thousands of Kelvin and hundreds of GPa of pressure with strain rates as high as 1 km per second. Using this technique nanometer scale systems with hundreds of thousands of particles can be simulated for up to hundreds of picoseconds. High strain rate fracture in solids is accompanied by the emission of electrons and photons, though atomistic simulations have thus far been unable to capture such processes. The eFF method for nonadiabatic dynamics accounts for electron emission and large potential differences consistent with the experiments, providing the first atomistic description of the origin of these effects. The effects that we explain are (1) loading of a crack leads to a sudden onset of crack propagation at 7 GPa followed by uniform velocity of the crack at 2500 km/sec after initiation, and (2) voltage fluctuations in the 10--400 mV range, charge creation (up to 1011 carriers/cm 2), and current production (up to 1.3 mA). The development of an effective core potential for eFF enabled this large scale study. Using the eFF wavepacket molecular dynamics method, simulations of the single shock Hugoniot are reported for crystalline polyethylene (PE). The eFF results are in good agreement with previous DFT theories and experimental data which is available up to 80 GPa. We predict shock Hugoniots for PE up to 350 GPa. In addition, we analyze the phase transformations that occur due to heating. Our analysis includes ionization fraction, molecular decomposition, and electrical conductivity during isotropic compression. We find that above a compression of 2.4 g/cm3 the PE structure transforms into a Lennard-Jones fluid, leading to a sharp increase in electron ionization and a significant increase in system conductivity. eFF accurately reproduces shock pressures and temperatures for PE along the single shock Hugoniot.
From Classical to Quantum: New Canonical Tools for the Dynamics of Gravity
NASA Astrophysics Data System (ADS)
Höhn, P. A.
2012-05-01
In a gravitational context, canonical methods offer an intuitive picture of the dynamics and simplify an identification of the degrees of freedom. Nevertheless, extracting dynamical information from background independent approaches to quantum gravity is a highly non-trivial challenge. In this thesis, the conundrum of (quantum) gravitational dynamics is approached from two different directions by means of new canonical tools. This thesis is accordingly divided into two parts: In the first part, a general canonical formalism for discrete systems featuring a variational action principle is developed which is equivalent to the covariant formulation following directly from the action. This formalism can handle evolving phase spaces and is thus appropriate for describing evolving lattices. Attention will be devoted to a characterization of the constraints, symmetries and degrees of freedom appearing in such discrete systems which, in the case of evolving phase spaces, is time step dependent. The advantage of this formalism is that it does not depend on the particular discretization and, hence, is suitable for coarse graining procedures. This formalism is applicable to discrete mechanics, lattice field theories and discrete gravity models---underlying some approaches to quantum gravity---and, furthermore, may prove useful for numerical imple mentations. For concreteness, these new tools are employed to formulate Regge Calculus canonically as a theory of the dynamics of discrete hypersurfaces in discrete spacetimes, thereby removing a longstanding obstacle to connecting covariant simplicial gravity models with canonical frameworks. This result is interesting in view of several background independent approaches to quantum gravity. In addition, perturbative expansions around symmetric background solutions of Regge Calculus are studied up to second order. Background gauge modes generically become propagating at second order as a consequence of a symmetry breaking. In the second part of this thesis, the paradigm of relational dynamics is considered. Dynamical observables in gravity are relational. Unfortunately, their construction and evaluation is notoriously difficult, especially in the quantum theory. An effective canonical framework is devised which permits to evaluate the semiclassical relational dynamics of constrained quantum systems by sidestepping technical problems associated with explicit constructions of physical Hilbert spaces. This effective approach is well-geared for addressing the concept of relational evolution in general quantum cosmological models since it (i) allows to depart from idealized relational `clock references’ and, instead, to employ generic degrees of freedom as imperfect relational `clocks’, (ii) enables one to systematically switch between different such `clocks’ and (iii) yields a consistent (temporally) local time evolution with transient observables so long as semiclassicality holds. These techniques are illustrated by toy models and, finally, are applied to a non-integrable cosmological model. It is argued that relational evolution is generically only a transient and semiclassical phenomenon
Localization and Glassy Dynamics Of Many-Body Quantum Systems
Carleo, Giuseppe; Becca, Federico; Schiró, Marco; Fabrizio, Michele
2012-01-01
When classical systems fail to explore their entire configurational space, intriguing macroscopic phenomena like aging and glass formation may emerge. Also closed quanto-mechanical systems may stop wandering freely around the whole Hilbert space, even if they are initially prepared into a macroscopically large combination of eigenstates. Here, we report numerical evidences that the dynamics of strongly interacting lattice bosons driven sufficiently far from equilibrium can be trapped into extremely long-lived inhomogeneous metastable states. The slowing down of incoherent density excitations above a threshold energy, much reminiscent of a dynamical arrest on the verge of a glass transition, is identified as the key feature of this phenomenon. We argue that the resulting long-lived inhomogeneities are responsible for the lack of thermalization observed in large systems. Such a rich phenomenology could be experimentally uncovered upon probing the out-of-equilibrium dynamics of conveniently prepared quantum states of trapped cold atoms which we hereby suggest. PMID:22355756
Localization and glassy dynamics of many-body quantum systems.
Carleo, Giuseppe; Becca, Federico; Schiró, Marco; Fabrizio, Michele
2012-01-01
When classical systems fail to explore their entire configurational space, intriguing macroscopic phenomena like aging and glass formation may emerge. Also closed quanto-mechanical systems may stop wandering freely around the whole Hilbert space, even if they are initially prepared into a macroscopically large combination of eigenstates. Here, we report numerical evidences that the dynamics of strongly interacting lattice bosons driven sufficiently far from equilibrium can be trapped into extremely long-lived inhomogeneous metastable states. The slowing down of incoherent density excitations above a threshold energy, much reminiscent of a dynamical arrest on the verge of a glass transition, is identified as the key feature of this phenomenon. We argue that the resulting long-lived inhomogeneities are responsible for the lack of thermalization observed in large systems. Such a rich phenomenology could be experimentally uncovered upon probing the out-of-equilibrium dynamics of conveniently prepared quantum states of trapped cold atoms which we hereby suggest. PMID:22355756
Multi-petaflop/s quantum and reactive molecular dynamics simulations
NASA Astrophysics Data System (ADS)
Nakano, Aiichiro
We have developed a divide-conquer-recombine algorithmic framework for large quantum molecular dynamics (QMD) and reactive molecular dynamics (RMD) simulations. The algorithms have achieved parallel efficiency over 0.98 on 786,432 IBM Blue Gene/Q processors for 39.8 trillion electronic degrees-of-freedom QMD in the framework of density functional theory and 67.6 billion-atom RMD. We will discuss several applications including (1) 16,616-atom QMD simulation of rapid hydrogen production from water using metallic alloy nanoparticles, (2) 6,400-atom nonadiabatic QMD simulation of exciton dynamics for efficient solar cells, and (3) 112 million-atom RMD simulation of nanocarbon synthesis by high temperature oxidation of SiC nanoparticles.
Effect of carrier dynamics and temperature on two-state lasing in semiconductor quantum dot lasers
Korenev, V. V. Savelyev, A. V.; Zhukov, A. E.; Omelchenko, A. V.; Maximov, M. V.
2013-10-15
It is analytically shown that the both the charge carrier dynamics in quantum dots and their capture into the quantum dots from the matrix material have a significant effect on two-state lasing phenomenon in quantum dot lasers. In particular, the consideration of desynchronization in electron and hole capture into quantum dots allows one to describe the quenching of ground-state lasing observed at high injection currents both qualitatevely and quantitatively. At the same time, an analysis of the charge carrier dynamics in a single quantum dot allowed us to describe the temperature dependences of the emission power via the ground- and excited-state optical transitions of quantum dots.
High-performance dynamic quantum clustering on graphics processors
NASA Astrophysics Data System (ADS)
Wittek, Peter
2013-01-01
Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schrödinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.
Distinguishing decoherence from alternative quantum theories by dynamical decoupling
NASA Astrophysics Data System (ADS)
Arenz, Christian; Hillier, Robin; Fraas, Martin; Burgarth, Daniel
2015-08-01
A long-standing challenge in the foundations of quantum mechanics is the verification of alternative collapse theories despite their mathematical similarity to decoherence. To this end, we suggest a method based on dynamical decoupling. Experimental observation of nonzero saturation of the decoupling error in the limit of fast-decoupling operations can provide evidence for alternative quantum theories. The low decay rates predicted by collapse models are challenging, but high-fidelity measurements as well as recent advances in decoupling schemes for qubits let us explore a similar parameter regime to experiments based on macroscopic superpositions. As part of the analysis we prove that unbounded Hamiltonians can be perfectly decoupled. We demonstrate this on a dilation of a Lindbladian to a fully Hamiltonian model that induces exponential decay.
Understanding quantum measurement from the solution of dynamical models
NASA Astrophysics Data System (ADS)
Allahverdyan, Armen E.; Balian, Roger; Nieuwenhuizen, Theo M.
2013-04-01
The quantum measurement problem, to wit, understanding why a unique outcome is obtained in each individual experiment, is currently tackled by solving models. After an introduction we review the many dynamical models proposed over the years for elucidating quantum measurements. The approaches range from standard quantum theory, relying for instance on quantum statistical mechanics or on decoherence, to quantum-classical methods, to consistent histories and to modifications of the theory. Next, a flexible and rather realistic quantum model is introduced, describing the measurement of the z-component of a spin through interaction with a magnetic memory simulated by a Curie-Weiss magnet, including N≫1 spins weakly coupled to a phonon bath. Initially prepared in a metastable paramagnetic state, it may transit to its up or down ferromagnetic state, triggered by its coupling with the tested spin, so that its magnetization acts as a pointer. A detailed solution of the dynamical equations is worked out, exhibiting several time scales. Conditions on the parameters of the model are found, which ensure that the process satisfies all the features of ideal measurements. Various imperfections of the measurement are discussed, as well as attempts of incompatible measurements. The first steps consist in the solution of the Hamiltonian dynamics for the spin-apparatus density matrix Dˆ(t). Its off-diagonal blocks in a basis selected by the spin-pointer coupling, rapidly decay owing to the many degrees of freedom of the pointer. Recurrences are ruled out either by some randomness of that coupling, or by the interaction with the bath. On a longer time scale, the trend towards equilibrium of the magnet produces a final state Dˆ(t) that involves correlations between the system and the indications of the pointer, thus ensuring registration. Although Dˆ(t) has the form expected for ideal measurements, it only describes a large set of runs. Individual runs are approached by analyzing the final states associated with all possible subensembles of runs, within a specified version of the statistical interpretation. There the difficulty lies in a quantum ambiguity: There exist many incompatible decompositions of the density matrix Dˆ(t) into a sum of sub-matrices, so that one cannot infer from its sole determination the states that would describe small subsets of runs. This difficulty is overcome by dynamics due to suitable interactions within the apparatus, which produce a special combination of relaxation and decoherence associated with the broken invariance of the pointer. Any subset of runs thus reaches over a brief delay a stable state which satisfies the same hierarchic property as in classical probability theory; the reduction of the state for each individual run follows. Standard quantum statistical mechanics alone appears sufficient to explain the occurrence of a unique answer in each run and the emergence of classicality in a measurement process. Finally, pedagogical exercises are proposed and lessons for future works on models are suggested, while the statistical interpretation is promoted for teaching.
Lagrangian dynamics for classical, Brownian, and quantum mechanical particles
NASA Astrophysics Data System (ADS)
Pavon, Michele
1996-07-01
In the framework of Nelson's stochastic mechanics [E. Nelson, Dynamical Theories of Brownian Motion (Princeton University, Princeton, 1967); F. Guerra, Phys. Rep. 77, 263 (1981); E. Nelson, Quantum Fluctuations (Princeton University, Princeton, 1985)] we seek to develop the particle counterpart of the hydrodynamic results of M. Pavon [J. Math. Phys. 36, 6774 (1995); Phys. Lett. A 209, 143 (1995)]. In particular, a first form of Hamilton's principle is established. We show that this variational principle leads to the correct equations of motion for the classical particle, the Brownian particle in thermodynamical equilibrium, and the quantum particle. In the latter case, the critical process q satisfies a stochastic Newton law. We then introduce the momentum process p, and show that the pair (q,p) satisfies canonical-like equations.
Entangling polaritons via dynamical Casimir effect in circuit quantum electrodynamics
NASA Astrophysics Data System (ADS)
Rossatto, D. Z.; Felicetti, S.; Eneriz, H.; Rico, E.; Sanz, M.; Solano, E.
2016-03-01
We investigate theoretically how the dynamical Casimir effect can entangle quantum systems in different coupling regimes of circuit quantum electrodynamics, and show the robustness of such entanglement generation against dissipative effects, considering experimental parameters of current technology. We consider two qubit-resonator systems, which are coupled by a SQUID driven with an external magnetic field, and explore the entire range of coupling regimes between each qubit and its resonator. In this scheme, we derive a semianalytic explanation for the entanglement generation between both superconducting qubits when they are coupled to their resonators in the strong coupling regime. For the ultrastrong and deep strong coupling regimes, we design experimentally feasible theoretical protocols to generate maximally entangled polaritonic states.
High-performance dynamic quantum clustering on graphics processors
Wittek, Peter
2013-01-15
Clustering methods in machine learning may benefit from borrowing metaphors from physics. Dynamic quantum clustering associates a Gaussian wave packet with the multidimensional data points and regards them as eigenfunctions of the Schroedinger equation. The clustering structure emerges by letting the system evolve and the visual nature of the algorithm has been shown to be useful in a range of applications. Furthermore, the method only uses matrix operations, which readily lend themselves to parallelization. In this paper, we develop an implementation on graphics hardware and investigate how this approach can accelerate the computations. We achieve a speedup of up to two magnitudes over a multicore CPU implementation, which proves that quantum-like methods and acceleration by graphics processing units have a great relevance to machine learning.
Biancofiore, C.; Karuza, M.; Galassi, M.; Natali, R.; Vitali, D.; Tombesi, P.; Di Giuseppe, G.
2011-09-15
We study the quantum dynamics of the cavity optomechanical system formed by a Fabry-Perot cavity with a thin vibrating membrane at its center. We determine in particular to what extent optical absorption by the membrane hinders reaching a quantum regime for the cavity-membrane system. We show that even though membrane absorption may significantly lower the cavity finesse and also heat the membrane, one can still simultaneously achieve ground state cooling of a vibrational mode of the membrane and stationary optomechanical entanglement with state-of-the-art apparatuses.
From Coulomb-blockade to nonlinear quantum dynamics in a superconducting circuit with a resonator.
Gramich, Vera; Kubala, Björn; Rohrer, Selina; Ankerhold, Joachim
2013-12-13
Motivated by recent experiments on superconducting circuits consisting of a dc-voltage-biased Josephson junction in series with a resonator, quantum properties of these devices far from equilibrium are studied. This includes a crossover from a domain of incoherent to a domain of coherent Cooper pair tunneling, where the circuit realizes a driven nonlinear oscillator. Equivalently, weak photon-charge coupling turns into strong correlations captured by a single degree of freedom. Radiated photons offer a new tool to monitor charge flow and current noise gives access to nonlinear dynamics, which allows us to analyze quantum-classical boundaries. PMID:24483693
Quantum correlation and classical correlation dynamics in the spin-boson model
Ge, Rong-Chun; Gong, Ming; Li, Chuan-Feng; Xu, Jin-Shi; Guo, Guang-Can
2010-06-15
We study the quantum correlation and classical correlation dynamics in a spin-boson model. For two different forms of spectral density, we obtain analytical results and show that the evolutions of both correlations depend closely on the form of the initial state. At the end of evolution, all correlations initially stored in the spin system transfer to reservoirs. It is found that, for a large family of initial states, quantum correlation remains equal to the classical correlation during the course of evolution. In addition, there is no increase in the correlations during the course of evolution.
Theoretical Studies of Classical and Quantum Systems
NASA Astrophysics Data System (ADS)
Wu, Jian
1995-01-01
Two implementations of the Backward Euler method for simulating molecular fluids are compared with brownian dynamics and molecular dynamics simulations. The four methods are used to compute equilibrium and time-dependent properties of a single diatomic molecule, liquid argon, a single butane molecule and liquid butane. We show that the Backward Euler simulation under-estimates the thermodynamic properties of the liquids, predicts liquid structures which are too solid-like, and incorrectly represents dynamical relaxation processes. Also, we show that any agreement between results from the Backward Euler simulation and quantum mechanics is accidental. Although the Backward Euler method allows longer time-steps to be used in simulations, the time-consuming energy minimization required at every time-step decreases significantly the overall computational efficiency. Even when time-steps more than 20 times larger than that required for energy and momentum conservation are used, neither implementation of the Backward Euler algorithm is more accurate than standard molecular dynamics calculations with the same time-step. We conclude that the new method offers no advantage over more usual methods for simulations and that it often predicts incorrect results. In particular, we see no evidence that the method will allow long-time dynamics of polymers and macromolecules to be simulated either accurately or efficiently. Neural and charged xenon in ^4 He clusters at zero temperature have been studied systematically for clusters of different size, up to a thousand particles, by employing variational and diffusion Monte Carlo methods with different choices of pairwise wave functions to describe the correlation between atoms. The static structure characterizing the atomic impurities is discussed with respect to helium density profiles and energy changes induced by adding helium atoms to a cluster one at a time. The effect of the uncertainty of the interaction potential between impurity and helium atom is also investigated. The location of the impurity is evaluated by comparing a combination of one-body and two-body with only two-body wave functions in the variational calculations. The size dependence of the binding energies of impurities for clusters is estimated for clusters and extrapolated to the bulk limit, which is then compared to results obtained by other works.
Quantum catastrophes: a case study
NASA Astrophysics Data System (ADS)
Znojil, Miloslav
2012-11-01
The bound-state spectrum of a Hamiltonian H is assumed real in a non-empty domain D of physical values of parameters. This means that for these parameters, H may be called crypto-Hermitian, i.e. made Hermitian via an ad hoc choice of the inner product in the physical Hilbert space of quantum bound states (i.e. via an ad hoc construction of the operator Θ called the metric). The name quantum catastrophe is then assigned to the N-tuple-exceptional-point crossing, i.e. to the scenario in which we leave the domain D along such a path that at the boundary of D, an N-plet of bound-state energies degenerates and, subsequently, complexifies. At any fixed N ⩾ 2, this process is simulated via an N × N benchmark effective matrix Hamiltonian H. It is being assigned such a closed-form metric which is made unique via an N-extrapolation-friendliness requirement. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Quantum physics with non-Hermitian operators’.
Bajwa, Pooja; Gao, Feng; Nguyen, Anh; Omogo, Benard; Heyes, Colin D
2016-03-01
Choosing the composition of a shell for QDs is not trivial, as both the band-edge energy offset and interfacial lattice mismatch influence the final optical properties. One way to balance these competing effects is by forming multishells and/or gradient-alloy shells. However, this introduces multiple interfaces, and their relative effects on quantum yield and blinking are not yet fully understood. Here, we undertake a systematic, comparative study of the addition of inner shells of a single component versus gradient-alloy shells of cadmium/zinc chalogenides onto CdSe cores, and then capping with a thin ZnS outer shell to form various core/multishell configurations. We show that architecture of the inner shell between the CdSe core and the outer ZnS shell significantly influences both the quantum yield and blinking dynamics, but that these effects are not correlated-a high ensemble quantum yield doesn't necessarily equate to reduced blinking. Two mathematical models have been proposed to describe the blinking dynamics-the more common power-law model and a more recent multiexponential model. By binning the same data with 1 and 20 ms resolution, we show that the on times can be better described by the multiexponential model, whereas the off times can be better described by the power-law model. We discuss physical mechanisms that might explain this behavior and how it can be affected by the inner-shell architecture. PMID:26693950
One-step implementation of the 1->3 orbital state quantum cloning machine via quantum Zeno dynamics
Shao Xiaoqiang; Wang Hongfu; Zhang Shou; Chen Li; Zhao Yongfang; Yeon, Kyu-Hwang
2009-12-15
We present an approach for implementation of a 1->3 orbital state quantum cloning machine based on the quantum Zeno dynamics via manipulating three rf superconducting quantum interference device (SQUID) qubits to resonantly interact with a superconducting cavity assisted by classical fields. Through appropriate modulation of the coupling constants between rf SQUIDs and classical fields, the quantum cloning machine can be realized within one step. We also discuss the effects of decoherence such as spontaneous emission and the loss of cavity in virtue of master equation. The numerical simulation result reveals that the quantum cloning machine is especially robust against the cavity decay, since all qubits evolve in the decoherence-free subspace with respect to cavity decay due to the quantum Zeno dynamics.
NASA Astrophysics Data System (ADS)
Gustafsson, Jonathan; Sritharan, Sivaguru S.
2015-11-01
Equations of High Energy Laser propagation in a turbulent medium and the equations of quantum fluid dynamics are connected through a mathematical transformation. In this way the problem of adaptive phase compensation can be phrased as an initial velocity control problem for quantum fluid dynamics. The quantum hydrodynamics equation can be derived by applying the Madelung transformation to the time-dependent linear or nonlinear Schrödinger equation. The resulting equations are similar to incompressible Euler equations with an additional term denoted the quantum pressure term. The quantum hydrodynamics equation can thus be a good way to understand adaptive optics and laser propagation through the atmosphere. A Riemann solver within the Clawpack framework has been developed. An initial value optimization problem will be solved using adjoint methods. The initial phase can be controlled when the beam leaves the laser appartus. The control method can also be coupled to a Navier-Stokes solver in order to study thermal blooming where the laser heats the air and changes the index of refraction. The change in refractive index will in turn affect the propagation of the Laser beam. Using optimal control techniques, it is possible to adjust the beam in order to compensate for the heating.
Including Quantum Effects in the Dynamics of Complex (i.e., Large)Molecular Systems
Miller, William H.
2006-04-27
The development in the 1950's and 60's of crossed molecular beam methods for studying chemical reactions at the single-collision molecular level stimulated the need and desire for theoretical methods to describe these and other dynamical processes in molecular systems. Chemical dynamics theory has made great strides in the ensuing decades, so that methods are now available for treating the quantum dynamics of small molecular systems essentially completely. For the large molecular systems that are of so much interest nowadays (e.g. chemical reactions in solution, in clusters, in nano-structures, in biological systems, etc.), however, the only generally available theoretical approach is classical molecular dynamics (MD) simulations. Much effort is currently being devoted to the development of approaches for describing the quantum dynamics of these complex systems. This paper reviews some of these approaches, especially the use of semiclassical approximations for adding quantum effects to classical MD simulations, also showing some new versions that should make these semiclassical approaches even more practical and accurate.
NASA Astrophysics Data System (ADS)
Miyamoto, Akira; Inaba, Kenji; Miura, Ryuji; Suzuki, Ai; Hatakeyama, Nozomu; Matsukuma, Masaaki; Matsuzaki, Kazuyoshi; Tohoku University Collaboration; Tokyo Electron Limited Collaboration
2014-10-01
Much attention has been given to the computational design of complex chemical dynamic processes including various solid surface reactions including gaseous electronics. For this purpose we have developed novel quantum chemical molecular dynamics method called ultra-accelerated quantum-chemical molecular dynamics (UA-QCMD) method which is around 10,000,000 times faster than the conventional first principles molecular dynamics method. In the present study we demonstrated that the quantum chemical calculation in UA-QCMD, that is Colors, has high accuracy in comparison with DFT and thermodynamic data. On the basis of high speed and high accuracy calculation of the UA-QCMD method we have confirmed that the method is effective for investigating dynamic mechanism of a variety of gaseous electronics processes including oxidation process of Si crystal with O2, H2O and O radical, oxidation process of Ge crystal with O radical and planarization process of Ru with the gas cluster ion beam (GCIB). The calculated results have been demonstrated to agree well with experimental results and give detailed mechanism of these gaseous electronics reaction processes.
Quantum dynamics in continuum for proton transport—Generalized correlation
Chen, Duan; Wei, Guo-Wei
2012-01-01
As a key process of many biological reactions such as biological energy transduction or human sensory systems, proton transport has attracted much research attention in biological, biophysical, and mathematical fields. A quantum dynamics in continuum framework has been proposed to study proton permeation through membrane proteins in our earlier work and the present work focuses on the generalized correlation of protons with their environment. Being complementary to electrostatic potentials, generalized correlations consist of proton-proton, proton-ion, proton-protein, and proton-water interactions. In our approach, protons are treated as quantum particles while other components of generalized correlations are described classically and in different levels of approximations upon simulation feasibility and difficulty. Specifically, the membrane protein is modeled as a group of discrete atoms, while ion densities are approximated by Boltzmann distributions, and water molecules are represented as a dielectric continuum. These proton-environment interactions are formulated as convolutions between number densities of species and their corresponding interaction kernels, in which parameters are obtained from experimental data. In the present formulation, generalized correlations are important components in the total Hamiltonian of protons, and thus is seamlessly embedded in the multiscale/multiphysics total variational model of the system. It takes care of non-electrostatic interactions, including the finite size effect, the geometry confinement induced channel barriers, dehydration and hydrogen bond effects, etc. The variational principle or the Euler-Lagrange equation is utilized to minimize the total energy functional, which includes the total Hamiltonian of protons, and obtain a new version of generalized Laplace-Beltrami equation, generalized Poisson-Boltzmann equation and generalized Kohn-Sham equation. A set of numerical algorithms, such as the matched interface and boundary method, the Dirichlet to Neumann mapping, Gummel iteration, and Krylov space techniques, is employed to improve the accuracy, efficiency, and robustness of model simulations. Finally, comparisons between the present model predictions and experimental data of current-voltage curves, as well as current-concentration curves of the Gramicidin A channel, verify our new model. PMID:22482542
NASA Astrophysics Data System (ADS)
Hao, Xiao-Ning; Hou, Jin-Chuan; Li, Jun-Qi
2016-04-01
We analytically study the dynamic behaviors of quantum correlation measured by three kinds of measures including quantum discord (QD), geometric quantum discord (GQD) and one-norm GQD for a qubit-qutrit system under the influence of dephasing environments with Ohmic-like spectral densities at nonzero temperature. It is shown that the similar evolution behaviors may be obtained for sub-Ohmic and Ohmic reservoirs. By properly choosing the system's initial states and reservoir temperature, quantum correlation can take on some interesting results, such as the frozen and double sudden transition as well as the "revival" phenomenon, etc. Meanwhile, the remarkable similarities and differences among these correlation measures are also analyzed in detail and some significant results are presented. Our results provide some important information for the application of quantum correlation in hybrid qubit-qutrit systems in quantum information.
NASA Technical Reports Server (NTRS)
Xiong, Fugin
2003-01-01
One half of Professor Xiong's effort will investigate robust timing synchronization schemes for dynamically varying characteristics of aviation communication channels. The other half of his time will focus on efficient modulation and coding study for the emerging quantum communications.
NASA Astrophysics Data System (ADS)
Yang, Kun
2016-04-01
We show that an acoustic crystalline wave gives rise to an effect similar to that of a gravitational wave to an electron gas. Applying this idea to a two-dimensional electron gas in the fractional quantum Hall regime, this allows for experimental study of its intra-Landau level dynamical response in the long-wavelength limit. To study such response we generalize Haldane's geometrical description of fractional quantum Hall states to situations where the external metric is time dependent. We show that such time-dependent metric (generated by acoustic wave) couples to collective modes of the system, including a quadrapolar mode at long wavelength, and magnetoroton at finite wavelength. Energies of these modes can be revealed in spectroscopic measurements, controlled by strain-induced Fermi velocity anisotropy. We argue that such geometrical probe provides a potentially highly useful alternative probe of quantum Hall liquids, in addition to the usual electromagnetic response.
Quantum chaotic scattering in graphene systems in the absence of invariant classical dynamics.
Wang, Guang-Lei; Ying, Lei; Lai, Ying-Cheng; Grebogi, Celso
2013-05-01
Quantum chaotic scattering is referred to as the study of quantum behaviors of open Hamiltonian systems that exhibit transient chaos in the classical limit. Traditionally a central issue in this field is how the elements of the scattering matrix or their functions fluctuate as a system parameter, e.g., the electron Fermi energy, is changed. A tacit hypothesis underlying previous works was that the underlying classical phase-space structure remains invariant as the parameter varies, so semiclassical theory can be used to explain various phenomena in quantum chaotic scattering. There are, however, experimental situations where the corresponding classical chaotic dynamics can change characteristically with some physical parameter. Multiple-terminal quantum dots are one such example where, when a magnetic field is present, the classical chaotic-scattering dynamics can change between being nonhyperbolic and being hyperbolic as the Fermi energy is changed continuously. For such systems semiclassical theory is inadequate to account for the characteristics of conductance fluctuations with the Fermi energy. To develop a general framework for quantum chaotic scattering associated with variable classical dynamics, we use multi-terminal graphene quantum-dot systems as a prototypical model. We find that significant conductance fluctuations occur with the Fermi energy even for fixed magnetic field strength, and the characteristics of the fluctuation patterns depend on the energy. We propose and validate that the statistical behaviors of the conductance-fluctuation patterns can be understood by the complex eigenvalue spectrum of the generalized, complex Hamiltonian of the system which includes self-energies resulted from the interactions between the device and the semi-infinite leads. As the Fermi energy is increased, complex eigenvalues with extremely smaller imaginary parts emerge, leading to sharp resonances in the conductance. PMID:23767599
Three Dimensional Characterization of Quantum Vortex Dynamics in Superfluid Helium
NASA Astrophysics Data System (ADS)
Meichle, David; Lathrop, Daniel
2015-03-01
Vorticity is constrained to line-like topological defects in quantum superfluids, such as liquid Helium below the Lambda transition. We have invented a novel method to disperse fluorescent nanoparticles directly into the superfluid which become trapped on the vortex cores, providing optical tracers. Using a newly constructed multi-camera stereographic microscope, we present data dynamically characterizing vortex reconnections and the subsequent emission of Kelvin waves fully in three dimensions. Statistics of thermally driven counterflow will be compared in 3D to previous measurements in projection.
Teixidor, Marc Moix; Varandas, António J. C.
2015-01-07
Quantum scattering calculations of the O({sup 3}P)+OH({sup 2}Π)⇌O{sub 2}({sup 3}Σ{sub g}{sup −})+H({sup 2}S) reactions are presented using the combined-hyperbolic-inverse-power-representation potential energy surface [A. J. C. Varandas, J. Chem. Phys. 138, 134117 (2013)], which employs a realistic, ab initio-based, description of both the valence and long-range interactions. The calculations have been performed with the ABC time-independent quantum reactive scattering computer program based on hyperspherical coordinates. The reactivity of both arrangements has been investigated, with particular attention paid to the effects of vibrational excitation. By using the J-shifting approximation, rate constants are also reported for both the title reactions.
Kelly, Aaron; Markland, Thomas E.; Brackbill, Nora
2015-03-07
In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times.
Kelly, Aaron; Brackbill, Nora; Markland, Thomas E
2015-03-01
In this article, we show how Ehrenfest mean field theory can be made both a more accurate and efficient method to treat nonadiabatic quantum dynamics by combining it with the generalized quantum master equation framework. The resulting mean field generalized quantum master equation (MF-GQME) approach is a non-perturbative and non-Markovian theory to treat open quantum systems without any restrictions on the form of the Hamiltonian that it can be applied to. By studying relaxation dynamics in a wide range of dynamical regimes, typical of charge and energy transfer, we show that MF-GQME provides a much higher accuracy than a direct application of mean field theory. In addition, these increases in accuracy are accompanied by computational speed-ups of between one and two orders of magnitude that become larger as the system becomes more nonadiabatic. This combination of quantum-classical theory and master equation techniques thus makes it possible to obtain the accuracy of much more computationally expensive approaches at a cost lower than even mean field dynamics, providing the ability to treat the quantum dynamics of atomistic condensed phase systems for long times. PMID:25747064
Quantum mean-field theory of collective dynamics and tunneling
Negele, J.W.
1981-01-01
A fundamental problem in quantum many-body theory is formulation of a microscopic theory of collective motion. For self-bound, saturating systems like finite nuclei described in the context of nonrelativistic quantum mechanics with static interactions, the essential problem is how to formulate a systematic quantal theory in which the relevant collective variables and their dynamics arise directly and naturally from the Hamiltonian and the system under consideration. Significant progress has been made recently in formulating the quantum many-body problem in terms of an expansion about solutions to time-dependent mean-field equations. The essential ideas, principal results, and illustrative examples are summarized. An exact expression for an observable of interest is written using a functional integral representation for the evolution operator, and tractable time-dependent mean field equations are obtained by application of the stationary-phase approximation (SPA) to the functional integral. Corrections to the lowest-order theory may be systematically enumerated. 6 figures. (RWR)
Instability and dynamics of two nonlinearly coupled intense laser beams in a quantum plasma
Wang Yunliang; Shukla, P. K.; Eliasson, B.
2013-01-15
We consider nonlinear interactions between two relativistically strong laser beams and a quantum plasma composed of degenerate electron fluids and immobile ions. The collective behavior of degenerate electrons is modeled by quantum hydrodynamic equations composed of the electron continuity, quantum electron momentum (QEM) equation, as well as the Poisson and Maxwell equations. The QEM equation accounts the quantum statistical electron pressure, the quantum electron recoil due to electron tunneling through the quantum Bohm potential, electron-exchange, and electron-correlation effects caused by electron spin, and relativistic ponderomotive forces (RPFs) of two circularly polarized electromagnetic (CPEM) beams. The dynamics of the latter are governed by nonlinear wave equations that include nonlinear currents arising from the relativistic electron mass increase in the CPEM wave fields, as well as from the beating of the electron quiver velocity and electron density variations reinforced by the RPFs of the two CPEM waves. Furthermore, nonlinear electron density variations associated with the driven (by the RPFs) quantum electron plasma oscillations obey a coupled nonlinear Schroedinger and Poisson equations. The nonlinearly coupled equations for our purposes are then used to obtain a general dispersion relation (GDR) for studying the parametric instabilities and the localization of CPEM wave packets in a quantum plasma. Numerical analyses of the GDR reveal that the growth rate of a fastest growing parametrically unstable mode is in agreement with the result that has been deduced from numerical simulations of the governing nonlinear equations. Explicit numerical results for two-dimensional (2D) localized CPEM wave packets at nanoscales are also presented. Possible applications of our investigation to intense laser-solid density compressed plasma experiments are highlighted.
Instability and dynamics of two nonlinearly coupled intense laser beams in a quantum plasma
NASA Astrophysics Data System (ADS)
Wang, Yunliang; Shukla, P. K.; Eliasson, B.
2013-01-01
We consider nonlinear interactions between two relativistically strong laser beams and a quantum plasma composed of degenerate electron fluids and immobile ions. The collective behavior of degenerate electrons is modeled by quantum hydrodynamic equations composed of the electron continuity, quantum electron momentum (QEM) equation, as well as the Poisson and Maxwell equations. The QEM equation accounts the quantum statistical electron pressure, the quantum electron recoil due to electron tunneling through the quantum Bohm potential, electron-exchange, and electron-correlation effects caused by electron spin, and relativistic ponderomotive forces (RPFs) of two circularly polarized electromagnetic (CPEM) beams. The dynamics of the latter are governed by nonlinear wave equations that include nonlinear currents arising from the relativistic electron mass increase in the CPEM wave fields, as well as from the beating of the electron quiver velocity and electron density variations reinforced by the RPFs of the two CPEM waves. Furthermore, nonlinear electron density variations associated with the driven (by the RPFs) quantum electron plasma oscillations obey a coupled nonlinear Schrdinger and Poisson equations. The nonlinearly coupled equations for our purposes are then used to obtain a general dispersion relation (GDR) for studying the parametric instabilities and the localization of CPEM wave packets in a quantum plasma. Numerical analyses of the GDR reveal that the growth rate of a fastest growing parametrically unstable mode is in agreement with the result that has been deduced from numerical simulations of the governing nonlinear equations. Explicit numerical results for two-dimensional (2D) localized CPEM wave packets at nanoscales are also presented. Possible applications of our investigation to intense laser-solid density compressed plasma experiments are highlighted.
PREFACE: Fourth Meeting on Constrained Dynamics and Quantum Gravity
NASA Astrophysics Data System (ADS)
Cadoni, Mariano; Cavaglia, Marco; Nelson, Jeanette E.
2006-04-01
The formulation of a quantum theory of gravity seems to be the unavoidable endpoint of modern theoretical physics. Yet the quantum description of the gravitational field remains elusive. The year 2005 marks the tenth anniversary of the First Meeting on Constrained Dynamics and Quantum Gravity, held in Dubna (Russia) due to the efforts of Alexandre T. Filippov (JINR, Dubna) and Vittorio de Alfaro (University of Torino, Italy). At the heart of this initiative was the desire for an international forum where the status and perspectives of research in quantum gravity could be discussed from the broader viewpoint of modern gauge field theories. Since the Dubna meeting, an increasing number of scientists has joined this quest. Progress was reported in two other conferences in this series: in Santa Margherita Ligure (Italy) in 1996 and in Villasimius (Sardinia, Italy) in 1999. After a few years of ``working silence'' the time was now mature for a new gathering. The Fourth Meeting on Constrained Dynamics and Quantum Gravity (QG05) was held in Cala Gonone (Sardinia, Italy) from Monday 12th to Friday 16th September 2005. Surrounded by beautiful scenery, 100 scientists from 23 countries working in field theory, general relativity and related areas discussed the latest developments in the quantum treatment of gravitational systems. The QG05 edition covered many of the issues that had been addressed in the previous meetings and new interesting developments in the field, such as brane world models, large extra dimensions, analogue models of gravity, non-commutative techniques etc. The format of the meeting was similar to the previous ones. The programme consisted of invited plenary talks and parallel sessions on cosmology, quantum gravity, strings and phenomenology, gauge theories and quantisation and black holes. A major goal was to bring together senior scientists and younger people at the beginning of their scientific career. We were able to give financial support to both groups. In particular, help was provided to students and scientists from non-EU countries. It is our great pleasure to thank those people and institutions whose help and support was crucial to the success of the meeting. We appreciate the enthusiastic support of our colleagues of the academic community, especially those from the Istituto Nazionale di Fisica Nucleare and the Universities of Cagliari, Pisa, Torino and Mississippi. Financial support was provided by the Istituto Nazionale di Fisica Nucleare, the Universities of Cagliari, Torino, Pisa and Mississippi. This was used largely to support participants, especially younger people. Special thanks go to Pietro Menotti (University of Pisa) and Stefano Sciuto (University of Torino) for their friendship and their universities' financial contributions. It is also a pleasure to acknowledge financial support from the Regione Autonoma della Sardegna and from Tiscali, the communications and Internet company, for providing free telephone cards. Technical support and local organisation was provided by the Sezione di Cagliari of the Istituto Nazionale di Fisica Nucleare. Warmest thanks go to our administrative and technical staff - Maria Assunta Lecca and Simona Renieri, for their untiring assistance, and to Palmasera Village and Hotel Smeraldo for their splendid hospitality. And finally, our gratitude goes to all the participants and especially the many experienced scientists. Their contributions highlighted the meeting and were largely without support. The success of the meeting is due to them and to the enthusiasm of the younger participants. The Editors January 2006 COMMITTEES Organising Committee Mariano Cadoni (Università and INFN Cagliari) Marco Cavaglià (University of Mississippi) Jeanette E. Nelson (Università and INFN Torino) Advisory Committee Orfeu Bertolami (IST Lisboa, Portugal) Luca Bombelli (Univ. Mississippi) Steve Carlip (UC Davis, USA) Alessandro D'Adda (INFN Torino, Italy) Stanley Deser (Brandeis, USA) Georgi Dvali (NYU, USA) Sergio Ferrara (CERN) Gian Francesco Giudice (CERN) Roman Jackiw (MIT, USA) Edward W. Kolb (Fermilab, USA) Luca Lusanna (INFN Firenze, Italy) Roy Maartens (Univ. Portsmouth, UK) Hermann Nicolai (AEI, Potsdam, Germany) Tullio Regge (Politecnico di Torino, Italy) Augusto Sagnotti (Univ. Roma Tor Vergata, Italy) Kellogg S. Stelle (Imperial College London, UK) Ruth Williams (DAMTP, Cambridge, UK) SPONSORS Istituto Nazionale di Fisica Nucleare Università di Cagliari Università di Torino University of Mississippi Università di Pisa Regione autonoma della Sardegna Tiscali LIST OF PARTICIPANTS Eun-Joo Ahn (University of Chicago, USA) David Alba (Università di Firenze, Italy) Stanislav Alexeyev (Lomonosov Moscow State U., Russia) Damiano Anselmi (Università di Pisa, Italy) Ignatios Antoniadis (CERN, Geneva, Switzerland) Maria Da Conceicao Bento (Instituto Superior Técnico, Lisboa, Portugal) Orfeu Bertolami (Instituto Superior Técnico, Lisboa, Portugal) Massimo Bianchi (Università di Roma Tor Vergata, Italy) Mariam Bouhmadi-Lopez (University of Portsmouth, UK) Raphael Bousso (University of California at Berkeley, USA) Mariano Cadoni (Università di Cagliari, Italy) Steven Carlip (University of California at Davis, USA) Roberto Casadio (Università di Bologna, Italy) Marco Cavaglià (University of Mississippi, USA) Demian Cho (Raman Research Institute, Bangalore, India) Theodosios Christodoulakis (University of Athens, Greece) Chryssomalis Chryssomalakos (Inst. de Ciencias Nucleares - UNAM, Mexico) Diego Julio Cirilo-Lombardo (JINR, Dubna, Russia) Denis Comelli INFN, Sezione di Ferrara, Italy ) Ruben Cordero-Elizalde (Instituto Politecnico Nacional, Mexico) Lorenzo Cornalba (Università di Roma Tor Vergata, Italy) Branislav Cvetkovic (Institute of Physics, Belgrade, Serbia ) Maro Cvitan (University of Zagreb, Croatia) Alessandro D'Adda (Università di Torino, Italy) Claudio Dappiaggi (Università di Pavia, Italy) Roberto De Leo (Università di Cagliari, Italy) Roberto De Pietri (Università di Parma, Italy) Giuseppe De Risi (Università di Bari, Italy) Hans-Thomas Elze (Univ. Federal do Rio de Janeiro, Brasil) Alessandro Fabbri (Università di Bologna, Italy) Sergey Fadeev (VNIIMS, Moscow, Russia) Serena Fagnocchi (Università di Bologna, Italy) Sara Farese (Universidad de Valencia, Spain) Alessandra Feo (Università di Parma, Italy) Dario Francia (Università di Roma Tor Vergata, Italy) Francesco Fucito (Università di Roma Tor Vergata, Italy) Dmitri Fursaev (JINR, Dubna, Russia) Daniel Galehouse (University of Akron, Ohio, USA) Remo Garattini (Università di Bergamo, Italy) Florian Girelli (Perimeter Institute, Waterloo, Canada) Luca Griguolo (Università di Parma, Italy) Daniel Grumiller (Universität Leipzig, Germany) Shinichi Horata (Hayama Center of Advanced Research, Japan) Giorgio Immirzi (Università di Perugia, Italy) Roman Jackiw (MIT, Cambridge, USA) Matyas Karadi (DAMTP, University of Cambridge, UK) Mikhail Katanaev (Steklov Mathematical Institute, Moscow, Russia) Claus Kiefer (Universität Koln, Germany) John Klauder (University of Florida, Gainesville, USA) Pavel Klepac (Masaryk University, Brno, Czech Republic) Jen-Chi Lee (National Chiao-Tung University, Taiwan) Carlos Leiva (Universidad de Tarapacá, Arica, Chile) Stefano Liberati (SISSA/ISAS, Trieste, Italy) Jorma Louko (University of Nottingham, UK) Luca Lusanna (INFN, Sezione di Firenze, Italy) Roy Maartens (University of Portsmouth, UK) Fotini Markopoulou (Perimeter Institute, Waterloo, Canada) Annalisa Marzuoli (Università di Pavia, Italy) Evangelos Melas (QMW, University of London, UK) Maurizio Melis (Università di Cagliary, Italy) Vitaly Melnikov (VNIIMS, Moscow, Russia) Guillermo A. Mena Marugan (CSIC, Madrid, Spain) Pietro Menotti (Università di Pisa, Italy) Salvatore Mignemi (Università di Cagliari, Italy) Aleksandar Mikovic (Universidade Lusófona, Lisboa, Portugal) Leonardo Modesto (Université de la Mediterranée, Marseille, France) Michael Mueller (Sardinien.com, Cagliari, Italy) Mario Nadalini (Università di Trento, Italy) José Navarro-Salas (Universidad de Valencia, Spain) Jeanette E. Nelson (Università di Torino, Italy) Alexander Nesterov (Universidad de Guadalajara, Mexico) Hermann Nicolai (Albert-Einstein-Institut, Golm, Germany) Daniele Oriti (DAMTP, University of Cambridge, UK) Marcello Ortaggio (Charles University, Prague, Czech Republic) Silvio Pallua (University of Zagreb, Croatia) Matej Pavsic (Jozef Stefan Institute, Ljubljana, Slovenia) Wlodzimierz Piechocki (Soltan Inst. for Nuclear Studies, Warsaw, Poland) Nicola Pinamonti (Università di Trento, Italy) J. Brian Pitts (University of Notre Dame, Indiana, USA) Vojtech Pravda (Academy of Sciences, Praha, Czech Rep.) Gianpaolo Procopio (DAMTP, University of Cambridge, UK) Alice Rogers (King's College London, UK) Efrain Rojas (Universidad Veracruzana, Mexico) James Ryan (DAMTP, University of Cambridge, UK) Augusto Sagnotti (Università di Roma Tor Vergata, Italy) Wenceslao Santiago-German (University of California at Davis, USA) Stefano Sciuto (Università di Torino, Italy) Domenico Seminara (Università di Firenze, Italy) Lorenzo Sindoni (Università di Udine, Italy) Kellogg S. Stelle (Imperial College, London, UK) Cosimo Stornaiolo (INFN, Sezione di Napoli, Italy) Ward Struyve (Perimeter Institute, Waterloo, Canada) Makoto Tanabe (Waseda University, Tokyo, Japan) Daniel Terno (Perimeter Institute, Waterloo, Canada) Charles Wang (Lancaster University, UK) Silke Weinfurtner (Victoria University, Wellington, New Zealand) Hans Westman (Perimeter Institute, Waterloo, Canada) Ruth Williams (DAMTP, University of Cambridge, UK) Tetsuyuki Yukawa (Graduate U. for Adv. Studies, Kanagawa, Japan) Jorge Zanelli (CECS, Santiago, Chile) Dynamics and Quantum Gravity Conference photo" SRC="http://ej.iop.org/images/1742-6596/33/1/E01/QG05.jpg"/>
Dynamic Nuclear Polarization and the Paradox of Quantum Thermalization
NASA Astrophysics Data System (ADS)
De Luca, Andrea; Rosso, Alberto
2015-08-01
Dynamic nuclear polarization (DNP) is to date the most effective technique to increase the nuclear polarization opening disruptive perspectives for medical applications. In a DNP setting, the interacting spin system is quasi-isolated and brought out of equilibrium by microwave irradiation. Here we show that the resulting stationary state strongly depends on the ergodicity properties of the spin many-body eigenstates. In particular, the dipolar interactions compete with the disorder induced by local magnetic fields resulting in two distinct dynamical phases: while for weak interaction, only a small enhancement of polarization is observed, for strong interactions the spins collectively equilibrate to an extremely low effective temperature that boosts DNP efficiency. We argue that these two phases are intimately related to the problem of thermalization in closed quantum systems where a many-body localization transition can occur varying the strength of the interactions.
Landauer's Principle in Multipartite Open Quantum System Dynamics.
Lorenzo, S; McCloskey, R; Ciccarello, F; Paternostro, M; Palma, G M
2015-09-18
We investigate the link between information and thermodynamics embodied by Landauer's principle in the open dynamics of a multipartite quantum system. Such irreversible dynamics is described in terms of a collisional model with a finite temperature reservoir. We demonstrate that Landauer's principle holds, for such a configuration, in a form that involves the flow of heat dissipated into the environment and the rate of change of the entropy of the system. Quite remarkably, such a principle for heat and entropy power can be explicitly linked to the rate of creation of correlations among the elements of the multipartite system and, in turn, the non-Markovian nature of their reduced evolution. Such features are illustrated in two exemplary cases. PMID:26430974
Role of quantum statistics in multi-particle decay dynamics
Marchewka, Avi; Granot, Er’el
2015-04-15
The role of quantum statistics in the decay dynamics of a multi-particle state, which is suddenly released from a confining potential, is investigated. For an initially confined double particle state, the exact dynamics is presented for both bosons and fermions. The time-evolution of the probability to measure two-particle is evaluated and some counterintuitive features are discussed. For instance, it is shown that although there is a higher chance of finding the two bosons (as oppose to fermions, and even distinguishable particles) at the initial trap region, there is a higher chance (higher than fermions) of finding them on two opposite sides of the trap as if the repulsion between bosons is higher than the repulsion between fermions. The results are demonstrated by numerical simulations and are calculated analytically in the short-time approximation. Furthermore, experimental validation is suggested.
Non-Markovian Quantum Dynamics: Local versus Nonlocal
NASA Astrophysics Data System (ADS)
Chru?ci?ski, Dariusz; Kossakowski, Andrzej
2010-02-01
We analyze non-Markovian evolution of open quantum systems. It is shown that any dynamical map representing the evolution of such a system may be described either by a nonlocal master equation with a memory kernel or equivalently by an equation which is local in time. These two descriptions are complementary: if one is simple, the other is quite involved, or even singular, and vice versa. The price one pays for the local approach is that the corresponding generator keeps the memory about the starting point t0. This is the very essence of non-Markovianity. Interestingly, this generator might be highly singular; nevertheless, the corresponding dynamics is perfectly regular. Remarkably, the singularities of the generator may lead to interesting physical phenomena such as the revival of coherence or sudden death and revival of entanglement.
Dynamical invariants and nonadiabatic geometric phases in open quantum systems
Sarandy, M. S.; Duzzioni, E. I.; Moussa, M. H. Y.
2007-11-15
We introduce an operational framework to analyze nonadiabatic Abelian and non-Abelian, cyclic and noncyclic, geometric phases in open quantum systems. In order to remove the adiabaticity condition, we generalize the theory of dynamical invariants to the context of open systems evolving under arbitrary convolutionless master equations. Geometric phases are then defined through the Jordan canonical form of the dynamical invariant associated with the superoperator that governs the master equation. As a by-product, we provide a sufficient condition for the robustness of the phase against a given decohering process. We illustrate our results by considering a two-level system in a Markovian interaction with the environment, where we show that the nonadiabatic geometric phase acquired by the system can be constructed in such a way that it is robust against both dephasing and spontaneous emission.
Potential barrier mimicking frequent location measurements in quantum Zeno dynamics
NASA Astrophysics Data System (ADS)
Porras, Miguel A.; Gonzalo, Isabel; Luis, Alfredo
2016-04-01
We show that quantum Zeno dynamics can be mimicked by the isolated evolution of an unobserved system in an effective potential. Monitoring frequently whether a particle remains in a region of space leads to the same wave-packet dynamics as placing the region on top of a potential barrier and letting the particle evolve on its own, without external couplings. We focus on very frequent but not continuous observation so that the particle abandons the initial region with some finite probability. The height of the barrier relative to the surroundings for a high frequency ν of the observations being mimicked is found numerically to be h ν /2 , where h is Planck's constant.
Landauer's Principle in Multipartite Open Quantum System Dynamics
NASA Astrophysics Data System (ADS)
Lorenzo, S.; McCloskey, R.; Ciccarello, F.; Paternostro, M.; Palma, G. M.
2015-09-01
We investigate the link between information and thermodynamics embodied by Landauer's principle in the open dynamics of a multipartite quantum system. Such irreversible dynamics is described in terms of a collisional model with a finite temperature reservoir. We demonstrate that Landauer's principle holds, for such a configuration, in a form that involves the flow of heat dissipated into the environment and the rate of change of the entropy of the system. Quite remarkably, such a principle for heat and entropy power can be explicitly linked to the rate of creation of correlations among the elements of the multipartite system and, in turn, the non-Markovian nature of their reduced evolution. Such features are illustrated in two exemplary cases.
Protection of quantum systems by nested dynamical decoupling
Wang Zhenyu; Liu Renbao
2011-02-15
Based on a theorem we establish on dynamical decoupling of time-dependent systems, we present a scheme of nested Uhrig dynamical decoupling (NUDD) to protect multiqubit systems in generic quantum baths to arbitrary decoupling orders, using only single-qubit operations. The number of control pulses in NUDD increases polynomially with the decoupling order. For general multilevel systems, this scheme can preserve a set of unitary Hermitian system operators which mutually either commute or anticommute, and hence all operators in the Lie algebra generated from this set of operators, generating an effective symmetry group for the system up to a given order of precision. NUDD can be implemented with pulses of finite amplitude, up to an error in the second order of the pulse durations.
Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M.
2014-10-15
The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.
Álvarez, Gonzalo A; Suter, Dieter; Kaiser, Robin
2015-08-21
Nonequilibrium dynamics of many-body systems are important in many scientific fields. Here, we report the experimental observation of a phase transition of the quantum coherent dynamics of a three-dimensional many-spin system with dipolar interactions. Using nuclear magnetic resonance (NMR) on a solid-state system of spins at room-temperature, we quench the interaction Hamiltonian to drive the evolution of the system. Depending on the quench strength, we then observe either localized or extended dynamics of the system coherence. We extract the critical exponents for the localized cluster size of correlated spins and diffusion coefficient around the phase transition separating the localized from the delocalized dynamical regime. These results show that NMR techniques are well suited to studying the nonequilibrium dynamics of complex many-body systems. PMID:26293957
Sheu, Yae-lin; Hsu, Liang-Yan; Wu, Hau-tieng; Li, Peng-Cheng; Chu, Shih-I
2014-11-15
This study introduces a new adaptive time-frequency (TF) analysis technique, the synchrosqueezing transform (SST), to explore the dynamics of a laser-driven hydrogen atom at an ab initio level, upon which we have demonstrated its versatility as a new viable venue for further exploring quantum dynamics. For a signal composed of oscillatory components which can be characterized by instantaneous frequency, the SST enables rendering the decomposed signal based on the phase information inherited in the linear TF representation with mathematical support. Compared with the classical type of TF methods, the SST clearly depicts several intrinsic quantum dynamical processes such as selection rules, AC Stark effects, and high harmonic generation.
Dynamics of e+ + H(ns)↦Ps(n‧s) + p in dense quantum plasmas
NASA Astrophysics Data System (ADS)
Nayek, Sujay; Ghoshal, Arijit
2013-10-01
The dynamics of e+ + H(ns)↦Ps(n‧s) + p in dense quantum plasmas has been investigated using a distorted-wave theory in momentum space. The interactions among the charged particles in the plasma have been represented by modified Debye-Huckel potentials or exponential cosine screened Coulomb potentials. Making use of simple variationally determined wave functions for the hydrogenic atom, it has been possible to obtain the distorted-wave scattering amplitude in a tractable form. A detailed study has been made on differential and total cross sections in the energy range 25-250 eV. It has been found that screening of the interaction potentials has a significant effect on the scattering dynamics. To the best of our knowledge, such a study on the differential and total cross sections for the electron capture processes in positron-hydrogen collisions in dense quantum plasma is reported first in the literature.
A many-body approach to quantum transport dynamics: Initial correlations and memory effects
NASA Astrophysics Data System (ADS)
Myöhänen, P.; Stan, A.; Stefanucci, G.; van Leeuwen, R.
2008-12-01
We study time-dependent quantum transport through a correlated double quantum dot (DQD) model system by means of time propagation of the nonequilibrium many-body Green's function. The theory is an extension of the Kadanoff-Baym approach for finite inhomogeneous systems (Phys. Rev. Lett., 98 (2007) 153004) to open inhomogeneous systems and generalizes the Meir-Wingreen formula to include initial correlations and memory effects. Important features of the theory are 1) the possibility to study the ultrafast dynamics of transients and other time-dependent regimes and 2) the inclusion of exchange and correlation effects in a conserving approximation scheme. We calculate time-dependent local currents and densities for different many-body approximations and highlight the role of initial correlations and memory effects on the transient dynamics. Furthermore we show that coherent charge oscillations on the DQD are strongly affected by the confined Coulomb interaction and can be directly related to the local equilibrium spectral density.
Quantum dynamics of the O + OH -> H + O2 reaction at low temperatures
Kendrick, Brian Kent; Quemener, Goulven; Balakrishnan, Naduvalath
2008-01-01
We report quantum dynamics calculations of rate coefficients for the O + OH {yields} H + O{sub 2} reaction on two potential energy surfaces (PESs) using a time-independent quantum formalism based on hyperspherical coordinates. Our calculations show that the rate coefficient remains largely constant in the temperature range 10--39 K, in agreement with the conclusions of a recent experimental study [Carty et al., J. Phys. Chem. A 110, 3101 (2006)]. This is in constrast with the quantum calculations of Xu et al. [J. Chem. Phys. 127, 024304 (2007)] which, using the same PES, predicted two orders of magnitude drop in the rate coefficient value from 39 K to 10 K. Implications of our findings to oxygen chemistry in the interstellar medium are discussed.
Dynamics of interacting phantom scalar field dark energy in loop quantum cosmology
NASA Astrophysics Data System (ADS)
Fu, Xiangyun; Yu, Hongwei; Wu, Puxun
2008-09-01
We study the dynamics of a phantom scalar field dark energy interacting with dark matter in loop quantum cosmology. Two kinds of coupling of the form αρmϕ˙ (case I) and 3βH(ρϕ+ρm) (case II) between the phantom energy and dark matter are examined with the potential for the phantom field taken to be exponential. For both kinds of interactions, we find that the future singularity appearing in the standard Friedmann-Robertson-Walker cosmology can be avoided by loop quantum gravity effects. In case II, if the phantom field is initially rolling down the potential, the loop quantum effect has no influence on the cosmic late time evolution and the universe will accelerate forever with a constant energy ratio between the dark energy and dark matter.
Dynamics of interacting phantom scalar field dark energy in loop quantum cosmology
Fu Xiangyun; Yu Hongwei; Wu Puxun
2008-09-15
We study the dynamics of a phantom scalar field dark energy interacting with dark matter in loop quantum cosmology. Two kinds of coupling of the form {alpha}{rho}{sub m}{phi} (case I) and 3{beta}H({rho}{sub {phi}}+{rho}{sub m}) (case II) between the phantom energy and dark matter are examined with the potential for the phantom field taken to be exponential. For both kinds of interactions, we find that the future singularity appearing in the standard Friedmann-Robertson-Walker cosmology can be avoided by loop quantum gravity effects. In case II, if the phantom field is initially rolling down the potential, the loop quantum effect has no influence on the cosmic late time evolution and the universe will accelerate forever with a constant energy ratio between the dark energy and dark matter.
Energy dissipation and fluctuation response in driven quantum Langevin dynamics
NASA Astrophysics Data System (ADS)
Saito, Keiji
2008-09-01
Energy dissipation in a nonequilibrium steady state is studied in driven quantum Langevin systems. We study energy dissipation flow to thermal environment, and obtain a general formula for the average rate of energy dissipation using an autocorrelation function for the system variable. This leads to a general expression of the equality that connects the violation of the fluctuation-response relation to the rate of energy dissipation, the classical version of which was first studied by Harada and Sasa.
A dynamical time operator in Dirac's relativistic quantum mechanics
NASA Astrophysics Data System (ADS)
Bauer, M.
2014-03-01
A self-adjoint dynamical time operator is introduced in Dirac's relativistic formulation of quantum mechanics and shown to satisfy a commutation relation with the Hamiltonian analogous to that of the position and momentum operators. The ensuing time-energy uncertainty relation involves the uncertainty in the instant of time when the wave packet passes a particular spatial position and the energy uncertainty associated with the wave packet at the same time, as envisaged originally by Bohr. The instantaneous rate of change of the position expectation value with respect to the simultaneous expectation value of the dynamical time operator is shown to be the phase velocity, in agreement with de Broglie's hypothesis of a particle associated wave whose phase velocity is larger than c. Thus, these two elements of the original basis and interpretation of quantum mechanics are integrated into its formal mathematical structure. Pauli's objection is shown to be resolved or circumvented. Possible relevance to current developments in electron channeling, in interference in time, in Zitterbewegung-like effects in spintronics, graphene and superconducting systems and in cosmology is noted.
Quantum Thermal Bath for Path Integral Molecular Dynamics Simulation.
Brieuc, Fabien; Dammak, Hichem; Hayoun, Marc
2016-03-01
The quantum thermal bath (QTB) method has been recently developed to account for the quantum nature of the nuclei by using standard molecular dynamics (MD) simulation. QTB-MD is an efficient but approximate method when dealing with strongly anharmonic systems, while path integral molecular dynamics (PIMD) gives exact results but in a huge amount of computation time. The QTB and PIMD methods have been combined in order to improve the PIMD convergence or correct the failures of the QTB-MD technique. Therefore, a new power spectral density of the random force within the QTB has been developed. A modified centroid-virial estimator of the kinetic energy, especially adapted to QTB-PIMD, has also been proposed. The method is applied to selected systems: a one-dimensional double-well system, a ferroelectric phase transition, and the position distribution of an hydrogen atom in a fuel cell material. The advantage of the QTB-PIMD method is its ability to give exact results with a more reasonable computation time for strongly anharmonic systems. PMID:26799437
Quenching of dynamic nuclear polarization by spin–orbit coupling in GaAs quantum dots
Nichol, John M.; Harvey, Shannon P.; Shulman, Michael D.; Pal, Arijeet; Umansky, Vladimir; Rashba, Emmanuel I.; Halperin, Bertrand I.; Yacoby, Amir
2015-01-01
The central-spin problem is a widely studied model of quantum decoherence. Dynamic nuclear polarization occurs in central-spin systems when electronic angular momentum is transferred to nuclear spins and is exploited in quantum information processing for coherent spin manipulation. However, the mechanisms limiting this process remain only partially understood. Here we show that spin–orbit coupling can quench dynamic nuclear polarization in a GaAs quantum dot, because spin conservation is violated in the electron–nuclear system, despite weak spin–orbit coupling in GaAs. Using Landau–Zener sweeps to measure static and dynamic properties of the electron spin–flip probability, we observe that the size of the spin–orbit and hyperfine interactions depends on the magnitude and direction of applied magnetic field. We find that dynamic nuclear polarization is quenched when the spin–orbit contribution exceeds the hyperfine, in agreement with a theoretical model. Our results shed light on the surprisingly strong effect of spin–orbit coupling in central-spin systems. PMID:26184854
Dynamical Scaling Behavior in Non-Equilibrium Quantum Phase Transitions
NASA Astrophysics Data System (ADS)
Deng, Shusa
This thesis focuses on the emergence of universal dynamical scaling in quantum critical spin systems driven out of equilibrium, with emphasis on quench dynamics which involves isolated standard critical points, multi-critical points, and non-isolated critical points (that is, critical regions). One of our main conclusions is that the so-called Kibble-Zurek scaling holds for a large class of physical observables throughout the whole quench process when isolated standard critical points are involved, irrespective of the quench path. However, for both isolated multi-critical points and non-isolated critical points, the knowledge of equilibrium critical exponents is not enough to predict non-equilibrium dynamical scaling. Instead, our analysis shows that the resulting power-law scalingdepends sensitively on the control path, and that anomalous critical exponents may emerge depending on the universality class. In particular, we argue that for a multi-critical point the observed anomalous behavior originates in the fact that the dynamical excitation process takes place asymmetrically with respect to the static multi-critical point, requiring the introduction of genuinely non-static exponents. We further explore the robustness of universal dynamical scaling behavior with respect to initialization in a large class of states with finite energy above the ground state, including thermal mixtures. We find that the critical exponents of the ground-state quantum phase transition can be encoded in the dynamical scaling exponents despite the finite energy of the initial state. In particular, we identify conditions on the initial distribution of quasi-particle excitation which ensure the Kibble-Zurek scaling to persist. The emergence of effective thermal equilibrium behavior following a sudden quench towards criticality is also investigated, with focus on the long-time expectation value of the quasi-particle number operator. We find that effective thermalization fails to occur in quenches towards a multi-critical point, in contrast to quenches to a standard critical point. We argue that the observed lack of thermalization originates in this case in the asymmetry of the impulse region that is also responsible for anomalous multi-critical dynamical scaling.
Electroabsorption and carrier dynamics in (Ga,In)As/(Al,In)As asymmetric double quantum wells
NASA Astrophysics Data System (ADS)
Krol, Mark F.; Hayduk, Michael J.; Leavitt, Richard P.; Pham, John T.; Ten, Sergey Y.; McGinnis, Brian P.; Khitrova, Galina; Peyghambarian, Nasser
1995-06-01
We report enhanced electroabsorption in selectively doped (Ga,In)As/(Al,In)As Asymmetric Double Quantum Wells (ADQWs) by the use of real space electron transfer. The electron concentration in both the wide and narrow wells is investigated by field dependent absorption and photoluminescence spectroscopy. Additionally, a study of carrier dynamics in these ADQW structures indicates that electrons tunnel between the coupled wells on picosecond time-scales.
NASA Astrophysics Data System (ADS)
Thibert, Arthur Joseph, III
Semiconductor nanoparticles are tiny crystalline structures (typically range from 1 - 100 nm) whose shape in many cases can be dictated through tailored chemical synthesis with atomic scale precision. The small size of these nanoparticles often results in quantum confinement (spatial confinement of wave functions), which imparts the ability to manipulate band-gap energies thus allowing them to be optimally engineered for different applications (i.e., photovoltaics, photocatalysis, imaging). However, charge carriers excited within these nanoparticles are often involved in many different processes: trapping, trap migration, Auger recombination, non-radiative relaxation, radiative relaxation, oxidation / reduction, or multiple exciton generation. Broadband ultrafast transient absorption laser spectroscopy is used to spectrally resolve the fate of excited charge carriers in both wavelength and time, providing insight as to what synthetic developments or operating conditions will be necessary to optimize their efficiency for certain applications. This thesis outlines the effort of resolving the dynamics of excited charge carriers for several Cd and Si based nanoparticle systems using this experimental technique. The thesis is organized into five chapters and two appendices as indicated below. Chapter 1 provides a brief introduction to the photophysics of semiconductor nanoparticles. It begins by defining what nanoparticles, semiconductors, charge carriers, and quantum confinement are. From there it details how the study of charge carrier dynamics within nanoparticles can lead to increased efficiency in applications such as photocatalysis. Finally, the experimental methodology associated with ultrafast transient absorption spectroscopy is introduced and its power in mapping charge carrier dynamics is established. Chapter 2 (JPCC, 19647, 2011) introduces the first of the studied samples: water-solubilized 2D CdSe nanoribbons (NRs), which were synthesized in the Osterloh laboratory (UCD). The measured signals were decomposed into the constituent dynamics of three transient populations: hot tightly bound excitons, relaxed tightly bound excitons, and separated trapped carriers (holes and electrons). The influenes of three external factors affecting the observed dynamics were explored: (1) excitation wavelength, (2) excitation fluence, and (3) presence of the hole scavenger HS -. Both higher-energy excitation photons and higher-intensity excitation induce slower relaxation of charge carriers to the band edge due to the need to dissipate excess excitation energy. Nonlinear decay kinetics of the relaxed exciton population is observed and demonstrated to arise from bimolecular trapping of excitons with low-density trap sites located at CdSe NR surface sites instead of the commonly resolved multiparticle Auger recombination mechanism. This is supported by the observed linear excitation-fluence dependence of the trapped-carrier population that is n umerically simulated and found to deviate from the excitation fluence dependence expected of Auger recombination kinetics. Introducing hole scavenging HS- has a negligible effect on the exciton kinetics, including migration and dissociation, and instead passivates surface trap states to induce the rapid elimination of holes after exciton dissociation. This increases the lifetime of the reactive electron population and increases measured photocatalytic H2 generation activity. A broad (200 nm) and persistent (20 ps) stimulated emission observed in the tightly bound excitons suggests their potential use as broadband microlasers. In chapter 3 (JPCL, 2688, 2011), the photocatalytic H2O splitting activities of CdSe and CdSe/CdS core/shell quantum dots, which were also synthesized in the Osterloh laboratory (UCD) are contrasted. CdSe/CdS core/shell quantum dots constructed from 4.0 nm CdSe quantum dots are shown to be strongly active for visible-light-driven photocatalytic H2 evolution in 0.1M Na 2S/Na2SO3 solution with a turnover number of 9.94 after 5 h at 103.9 μmol/h. CdSe quantum dots themselves are only marginally active in 0.1 M Na2S/Na2SO3 solution with a turnover number of 1.10 after 5 h at 11.53 μmol/h, while CdSe quantum dots in pure H2O are found to be completely inactive. Broad-band transient absorption spectroscopy is used to elucidate the mechanisms that facilitate the enhancement in the CdSe core/shell quantum dots, which is attributed to passivation of surface-deep trap states with energies lying below the reduction potential necessary for H2O reduction. Thus, it is shown that surface trapping dynamics and energetics can be manipulated to dictate the photocatalytic activities of novel CdSe quantum dot based photocatalytic materials. Chapter 4 builds upon this work examining the differences in dynamics that occur upon passivation of water soluble CdZnS alloy cores with ZnS shells, which were produced in the Snee laboratory (UI Chicago), via 400 nm pump broadband probe ultrafast transient absorption spectroscopy, and global analysis modeling. We also examine the perturbation invoked on charge carrier dynamics caused by growing Pd nanoparticles on the CdZnS/ZnS shell surface in-situ and note the cyclical charge carrier transfer that takes place. Both the CdZnS core and CdZnS/ZnS core/shell quantum dots exhibit unusually long lived excited states (much > 8 ns) while the CdZnS/ZnS.Pd tandem core/shell quantum dots recover much quicker (~3 ns). Additionally, ultrafast excitation fluence dependencies are used to characterize Auger recombination and the presence of two different trap state populations observable in the visible spectrum. In chapter 5 (JACS, 20664, 2011), we switch from examining direct band-gap chalcogenide based quantum dots to Si quantum dots synthesized in the Kauzlarich laboratory (UCD), which exhibit an indirect band-gap. Here a microwave-assisted reaction to produce hydrogen-terminated silicon quantum dots is discussed. The Si quantum dots were passivated for water solubility via two different methods: hydrosilylation produced 3-aminopropenyl-terminated Si quantum dots, and a modified Stöber process produced silica-encapsulated Si quantum dots. Both methods produce water-soluble quantum dots with maximum emission at 414 nm, and after purification, the quantum dots exhibit intrinsic fluorescence quantum yield efficiencies of 15 and 23%, respectively. Even though the quantum dots have different surfaces, they exhibit nearly identical absorption and fluorescence spectra. Femtosecond transient absorption spectroscopy was used for temporal resolution of the photoexcited carrier dynamics between the quantum dots and ligand. The transient dynamics of the 3-aminopropenyl-terminated Si quantum dots is interpreted as a formation and decay of a charge-transfer excited state between the delocalized π electrons of the carbon linker and the Si core excitons. This charge transfer state is stable for ~4 ns before reverting back to a more stable, long-living species. The silica-encapsulated Si QDs show a simpler spectrum without charge transfer dynamics. Appendix I (Chem. Mat., 1220, 2010), addresses the long-time (μs) transient kinetics associated with TiO2 and layered titanates (TBA2 2Ti4O9), which were synthesized in the Osterloh laboratory (UCD). Transient absorption data reveal that photogenerated electrons become trapped in mid band-gap states, from which they decay exponentially with a time-constant of 43.67 + 0.28 ms in titanates, which is much slower than the 68 + 1 ns observed for TiO2 nanocrystals. The slower kinetics observed for the TBA 2Ti4O9 nanosheets originates either from the presence of deeper trap sites on the sheets vs. the nanoparticles, more trap sites, or from more effective electron-hole separation because of the micrometer dimensions of the 2D lattice. Appendix II, depicts the visible solar spectrum at sea level detailing the percentage of photons and energy that exist within certain wavelength ranges.
Dynamics of Crowd Behaviors: From Complex Plane to Quantum Random Fields
NASA Astrophysics Data System (ADS)
Ivancevic, Vladimir G.; Reid, Darryn J.
2015-11-01
The following sections are included: * Complex Plane Dynamics of Crowds and Groups * Introduction * Complex-Valued Dynamics of Crowd and Group Behaviors * Kähler Geometry of Crowd and Group Dynamics * Computer Simulations of Crowds and Croups Dynamics * Braids of Agents' Behaviors in the Complex Plane * Hilbert-Space Control of Crowds and Groups Dynamics * Quantum Random Fields: A Unique Framework for Simulation, Optimization, Control and Learning * Introduction * Adaptive Quantum Oscillator * Optimization and Learning on Banach and Hilbert Spaces * Appendix * Complex-Valued Image Processing * Linear Integral Equations * Riemann-Liouville Fractional Calculus * Rigorous Geometric Quantization * Supervised Machine-Learning Methods * First-Order Logic and Quantum Random Fields
Longhi, Stefano
2014-06-15
Quantum recurrence and dynamic localization are investigated in a class of ac-driven tight-binding Hamiltonians, the Krawtchouk quantum chain, which in the undriven case provides a paradigmatic Hamiltonian model that realizes perfect quantum state transfer and mirror inversion. The equivalence between the ac-driven single-particle Krawtchouk Hamiltonian H{sup -hat} (t) and the non-interacting ac-driven bosonic junction Hamiltonian enables to determine in a closed form the quasi energy spectrum of H{sup -hat} (t) and the conditions for exact wave packet reconstruction (dynamic localization). In particular, we show that quantum recurrence, which is predicted by the general quantum recurrence theorem, is exact for the Krawtchouk quantum chain in a dense range of the driving amplitude. Exact quantum recurrence provides perfect wave packet reconstruction at a frequency which is fractional than the driving frequency, a phenomenon that can be referred to as fractional dynamic localization.
NASA Astrophysics Data System (ADS)
Longhi, Stefano
2014-06-01
Quantum recurrence and dynamic localization are investigated in a class of ac-driven tight-binding Hamiltonians, the Krawtchouk quantum chain, which in the undriven case provides a paradigmatic Hamiltonian model that realizes perfect quantum state transfer and mirror inversion. The equivalence between the ac-driven single-particle Krawtchouk Hamiltonian H(t) and the non-interacting ac-driven bosonic junction Hamiltonian enables to determine in a closed form the quasi energy spectrum of H(t) and the conditions for exact wave packet reconstruction (dynamic localization). In particular, we show that quantum recurrence, which is predicted by the general quantum recurrence theorem, is exact for the Krawtchouk quantum chain in a dense range of the driving amplitude. Exact quantum recurrence provides perfect wave packet reconstruction at a frequency which is fractional than the driving frequency, a phenomenon that can be referred to as fractional dynamic localization.
Quantum dynamical study of the O({sup 1}D) + CH{sub 4} → CH{sub 3} + OH atmospheric reaction
Ben Bouchrit, R.; Ben Abdallah, D.; Jaidane, N.; Jorfi, M.; González, M.; Honvault, P.
2014-06-28
Time independent quantum mechanical (TIQM) scattering calculations have been carried out for the O({sup 1}D) + CH{sub 4}(X{sup 1}A{sub 1}) → CH{sub 3}(X{sup 2}A{sub 2}″) + OH(X{sup 2}Π) atmospheric reaction, using an ab initio ground potential energy surface where the CH{sub 3} group is described as a pseudo-atom. Total and state-to-state reaction probabilities for a total angular momentum J = 0 have been determined for collision energies up to 0.5 eV. The vibrational and rotational state OH product distributions show no specific behavior. The rate coefficient has been calculated by means of the J-shifting approach in the 10–500 K temperature range and slightly depends on T at ordinary temperatures (as expected for a barrierless reaction). Quantum effects do not influence the vibrational populations and rate coefficient in an important way, and a rather good agreement has been found between the TIQM results and the quasiclassical trajectory and experimental ones. This reinforces somewhat the reliability of the pseudo-triatomic approach under the reaction conditions explored.
Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics
Yu H. G.; Muckerman, J.T.
2012-05-29
The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.
Gas-Phase Molecular Dynamics: Theoretical Studies in Spectroscopy and Chemical Dynamics
Yu, H.G.; Muckerman, J.T.
2010-06-01
The goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods.
Entropic dynamics: From entropy and information geometry to Hamiltonians and quantum mechanics
Caticha, Ariel; Bartolomeo, Daniel; Reginatto, Marcel
2015-01-13
Entropic Dynamics is a framework in which quantum theory is derived as an application of entropic methods of inference. There is no underlying action principle. Instead, the dynamics is driven by entropy subject to the appropriate constraints. In this paper we show how a Hamiltonian dynamics arises as a type of non-dissipative entropic dynamics. We also show that the particular form of the 'quantum potential' that leads to the Schrödinger equation follows naturally from information geometry.
Scaling behavior of quantum critical relaxation dynamics of a system in a heat bath
NASA Astrophysics Data System (ADS)
Yin, Shuai; Lo, Chung-Yu; Chen, Pochung
2016-05-01
We study the scaling behavior of the relaxation dynamics to thermal equilibrium when a quantum system is near the quantum critical point. In particular, we investigate systems whose relaxation dynamics is described by a Lindblad master equation. We find that the universal scaling behavior not only appears in the equilibrium stage at the long-time limit but also manifests in the nonequilibrium relaxation process. While the critical behavior is dictated by the low-lying energy levels of the Hamiltonian, the dissipative part in the Lindblad equation also plays important roles in two aspects: First, the dissipative part makes the high-energy levels decay fast, after which the universal behavior controlled by the low-lying modes emerges. Second, the dissipation rate gives rise to a time scale that affects the scaling behavior. We confirm our theory by solving the Lindblad equation for the one-dimensional transverse-field Ising model.
Ultrafast dynamics of type-II GaSb/GaAs quantum dots
Komolibus, K.; Piwonski, T.; Gradkowski, K.; Reyner, C. J.; Liang, B.; Huffaker, D. L.; Huyet, G.; Houlihan, J.
2015-01-19
In this paper, room temperature two-colour pump-probe spectroscopy is employed to study ultrafast carrier dynamics in type-II GaSb/GaAs quantum dots. Our results demonstrate a strong dependency of carrier capture/escape processes on applied reverse bias voltage, probing wavelength and number of injected carriers. The extracted timescales as a function of both forward and reverse bias may provide important information for the design of efficient solar cells and quantum dot memories based on this material. The first few picoseconds of the dynamics reveal a complex behaviour with an interesting feature, which does not appear in devices based on type-I materials, and hence is linked to the unique carrier capture/escape processes possible in type-II structures.
Dynamics of macroscopic quantum self-bound states in arrays of transmon qubits
NASA Astrophysics Data System (ADS)
de Grandi, Claudia; Girvin, Steven M.
2014-03-01
We consider the many-body physics of an array of transmon qubits in a cavity. Due to the negative anharmonicity and the exchange coupling between the qubits, such a system realizes a Bose-Hubbard model with attractive interactions and thus the N-excitation manifold is expected to have self-bound states. We study the existence of such macroscopic states in the one-dimensional case with open boundary conditions as a function of the parameters of the model, comparing the classical and the quantum predictions. We then analyze the dynamics of the self-bound states in the experimentally relevant scenario of an open dissipative system, where the qubits have a finite energy relaxation time T1. We numerically simulate the dynamics with a quantum trajectory approach supported by a Lanczos diagonalization procedure.
Ultrafast dynamics of type-II GaSb/GaAs quantum dots
NASA Astrophysics Data System (ADS)
Komolibus, K.; Piwonski, T.; Gradkowski, K.; Reyner, C. J.; Liang, B.; Huyet, G.; Huffaker, D. L.; Houlihan, J.
2015-01-01
In this paper, room temperature two-colour pump-probe spectroscopy is employed to study ultrafast carrier dynamics in type-II GaSb/GaAs quantum dots. Our results demonstrate a strong dependency of carrier capture/escape processes on applied reverse bias voltage, probing wavelength and number of injected carriers. The extracted timescales as a function of both forward and reverse bias may provide important information for the design of efficient solar cells and quantum dot memories based on this material. The first few picoseconds of the dynamics reveal a complex behaviour with an interesting feature, which does not appear in devices based on type-I materials, and hence is linked to the unique carrier capture/escape processes possible in type-II structures.
Dynamics of Entropy in Quantum-like Model of Decision Making
NASA Astrophysics Data System (ADS)
Basieva, Irina; Khrennikov, Andrei; Asano, Masanari; Ohya, Masanori; Tanaka, Yoshiharu
2011-03-01
We present a quantum-like model of decision making in games of the Prisoner's Dilemma type. By this model the brain processes information by using representation of mental states in complex Hilbert space. Driven by the master equation the mental state of a player, say Alice, approaches an equilibrium point in the space of density matrices. By using this equilibrium point Alice determines her mixed (i.e., probabilistic) strategy with respect to Bob. Thus our model is a model of thinking through decoherence of initially pure mental state. Decoherence is induced by interaction with memory and external environment. In this paper we study (numerically) dynamics of quantum entropy of Alice's state in the process of decision making. Our analysis demonstrates that this dynamics depends nontrivially on the initial state of Alice's mind on her own actions and her prediction state (for possible actions of Bob.)
NASA Astrophysics Data System (ADS)
Dorofeyev, Illarion
2016-03-01
The paper deals with the problem of dynamics of externally driven open quantum systems. Using the path integral methods we found an analytical expression for time-dependent density matrix of two externally driven coupled quantum oscillators interacting with different baths of oscillators. It is shown that at the zeroing of external forces the density matrix becomes identical to the previously obtained one for freely developing coupled oscillators. Mean values of observables and all elements of the covariance matrix composed by coordinates and momenta of two driven coupled oscillators are calculated. The time-dependent mean values, dispersions and covariances of coordinates of coupled oscillators at given external forces are numerically studied. It is shown that the larger the coupling constant the larger is the disturbances of the second oscillator due to external action on the first oscillator. Coupled dynamics of forced oscillators at relatively large coupling constant is demonstrated at different thermodynamic conditions.
Adiabatic elimination of Gaussian subsystems from quantum dynamics under continuous measurement
NASA Astrophysics Data System (ADS)
?ernotk, Ond?ej; Vasilyev, Denis V.; Hammerer, Klemens
2015-07-01
An ever broader range of physical platforms provides the possibility to study and engineer quantum dynamics under continuous measurements. In many experimental arrangements the system of interest is monitored by means of an ancillary device, whose sole purpose is to transduce the signal from the system to the measurement apparatus. Here we present a method of adiabatic elimination when the transducer consists of an arbitrary number of bosonic modes with Gaussian dynamics while the measured object can be any quantum system. Crucially, our approach can cope with the highly relevant case of finite temperature of the transducer, which is not easily achieved with other methods. We show that this approach provides a significant improvement in the readout of superconducting qubits in circuit QED already for a few thermal excitations and makes it possible to adiabatically eliminate optomechanical transducers relevant for frequency conversion between microwave and optical fields.
Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.; Robb, Michael A.; Worth, Graham A.; Blancafort, Lluis
2008-03-28
A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments.
Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture
Feng, Wei; Xu, Luting; Li, Xin-Qi; Fang, Weihai; Yan, YiJing
2014-07-15
Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.
Quantum Dynamical Behaviour in Complex Systems - A Semiclassical Approach
Gliebe, Cheryn E; Ananth, Nandini
2008-05-22
One of the biggest challenges in Chemical Dynamics is describing the behavior of complex systems accurately. Classical MD simulations have evolved to a point where calculations involving thousands of atoms are routinely carried out. Capturing coherence, tunneling and other such quantum effects for these systems, however, has proven considerably harder. Semiclassical methods such as the Initial Value Representation (SC-IVR) provide a practical way to include quantum effects while still utilizing only classical trajectory information. For smaller systems, this method has been proven to be most effective, encouraging the hope that it can be extended to deal with a large number of degrees of freedom. Several variations upon the original idea of the SCIVR have been developed to help make these larger calculations more tractable; these range from the simplest, classical limit form, the Linearized IVR (LSC-IVR) to the quantum limit form, the Exact Forward-Backward version (EFB-IVR). In this thesis a method to tune between these limits is described which allows us to choose exactly which degrees of freedom we wish to treat in a more quantum mechanical fashion and to what extent. This formulation is called the Tuning IVR (TIVR). We further describe methodology being developed to evaluate the prefactor term that appears in the IVR formalism. The regular prefactor is composed of the Monodromy matrices (jacobians of the transformation from initial to finial coordinates and momenta) which are time evolved using the Hessian. Standard MD simulations require the potential surfaces and their gradients, but very rarely is there any information on the second derivative. We would like to be able to carry out the SC-IVR calculation without this information too. With this in mind a finite difference scheme to obtain the Hessian on-the-fly is proposed. Wealso apply the IVR formalism to a few problems of current interest. A method to obtain energy eigenvalues accurately for complex systems is described. We proposed the use of a semiclassical correction term to a preliminary quantum calculation using, for instance, a variational approach. This allows us to increase the accuracy significantly. Modeling Nonadiabatic dynamics has always been a challenge to classical simulations because the multi-state nature of the dynamics cannot be described accurately by the time evolution on a single average surface, as is the classical approach. We show that using the Meyer-Miller-Stock-Thoss (MMST) representation of the exact vibronic Hamiltonian in combination with the IVR allows us to accurately describe dynamics where the non Born-Oppenheimer regime. One final problem that we address is that of extending this method to the long time regime. We propose the use of a time independent sampling function in the Monte Carlo integration over the phase space of initial trajectory conditions. This allows us to better choose the regions of importance at the various points in time; by using more trajectories in the important regions, we show that the integration can be converged much easier. An algorithm based loosely on the methods of Diffusion Monte Carlo is developed that allows us to carry out this time dependent sampling in a most efficient manner.
Entanglement and quantum discord dynamics of two atoms under practical feedback control
Li Yang; Luo Bin; Guo Hong
2011-07-15
We study the dynamics of two identical atoms resonantly coupled to a single-mode cavity under practical feedback control, and focus on the detection inefficiency. The entanglement is induced to vanish in finite time by the inefficiency of detection. Counterintuitively, the asymptotic entanglement and quantum discord can be increased by the inefficiency of detection. The noise of detection triggers the control field to create entanglement and discord when no photons are emitted from the atoms. Furthermore, sudden change happens to the dynamics of entanglement.
NASA Astrophysics Data System (ADS)
Green, D. G.; Harvey, C. N.
2015-07-01
We present the Fortran program SIMLA, which is designed for the study of charged particle dynamics in laser and other background fields. The dynamics can be determined classically via the Lorentz force and Landau-Lifshitz equations or, alternatively, via the simulation of photon emission events determined by strong-field quantum-electrodynamics amplitudes and implemented using Monte-Carlo routines. Multiple background fields can be included in the simulation and, where applicable, the propagation direction, field type (plane wave, focussed paraxial, constant crossed, or constant magnetic), and time envelope of each can be independently specified.
Chou, Chia-Chun
2014-03-14
The complex quantum Hamilton-Jacobi equation-Bohmian trajectories (CQHJE-BT) method is introduced as a synthetic trajectory method for integrating the complex quantum Hamilton-Jacobi equation for the complex action function by propagating an ensemble of real-valued correlated Bohmian trajectories. Substituting the wave function expressed in exponential form in terms of the complex action into the time-dependent Schrödinger equation yields the complex quantum Hamilton-Jacobi equation. We transform this equation into the arbitrary Lagrangian-Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation describing the rate of change in the complex action transported along Bohmian trajectories is simultaneously integrated with the guidance equation for Bohmian trajectories, and the time-dependent wave function is readily synthesized. The spatial derivatives of the complex action required for the integration scheme are obtained by solving one moving least squares matrix equation. In addition, the method is applied to the photodissociation of NOCl. The photodissociation dynamics of NOCl can be accurately described by propagating a small ensemble of trajectories. This study demonstrates that the CQHJE-BT method combines the considerable advantages of both the real and the complex quantum trajectory methods previously developed for wave packet dynamics.
Quantum dynamics simulations of interfacial charge-transfer in organic dye-sensitized solar cells
NASA Astrophysics Data System (ADS)
Rego, Luis G. C.; da Silva, R.; Hoff, D. A.
2013-03-01
We describe a novel time-dependent quantum-mechanics/molecular-mechanics method for studying electron transfer in dye sensitized semiconductor interfaces, that takes into account the interacting electron-hole quantum dynamics, the underlying nuclear fluctuations and solvation dynamics. We provide a comprehensive investigation of the quantum dynamics, the electronic and the structural properties of prototypical D- π-A organic dyes sensitizing the TiO2 anatase surface, both in vacuum and solvated by liquid acetonitrile. The organic dyes are comprised of an electron donating moiety and an anchoring acceptor moiety, conjugated by thiophene bridges. Although interfacial electron transfer is very efficient, it is demonstrated that the coupling between the photoexcited electron and the hole delays the electron injection. Simulations demonstrate that the solvent screens the dye from the surface, narrowing the absorption peaks and delaying the electron injection. We have also studied several aspects that are relevant for the recombination process, such as the role played by surface defects and the interaction of redox species with the TiO2 surface, and the effect of additives. J. Phys. Chem. C 116, 21169 (2012). The authors acknowledge support from CNPq and CAPES, Brazil
Quantum control of orbital and spin dynamics in diamond using ultrafast optical pulses
NASA Astrophysics Data System (ADS)
Heremans, F. Joseph
2015-03-01
Optically addressable spin defects in solid-state materials have shown great potential for applications ranging from metrology to quantum information processing. Many of these experiments require a detailed understanding of the full Hamiltonian dynamics in order to develop precise quantum control. Here we use picosecond resonant optical pulses to investigate the coherent orbital and spin dynamics of the nitrogen-vacancy (NV) center in diamond, over timescales spanning six orders of magnitude. We implement an ultrafast optical pump-probe technique to study the NV center's orbital-doublet, spin-triplet excited state at cryogenic temperatures (T < 20 K), where the excited state becomes stable and optically coherent with the ground state. This technique, coupled with optical polarization selection rules, allows us to probe the coherent orbital dynamics of the NV center's excited state. These experiments reveal dynamics on femtosecond to nanosecond timescales due to the interplay between the ground and excited state orbital levels. This all-optical technique also provides a method to dynamically control the spin state of the NV center by harnessing the excited state structure. Through studying the spin dynamics of the NV center with coherent pulses of light, we are able to rotate the spin state on sub-nanosecond timescales. Furthermore, by tuning the excited-state spin Hamiltonian with an external magnetic field, we demonstrate arbitrary-axis spin rotations through controlled unitary evolution of the spin state. Extending this to the full excited-state manifold, we develop a time-domain quantum tomography technique to precisely map the NV center's excited state Hamiltonian. These techniques generalize to other systems and can be a powerful tool in characterizing and controlling qubits in other optically addressable spin systems. This work is supported by the AFOSR and NSF.
Dynamics of Quantum Vorticity in a Random Potential
Link, Bennett
2009-04-03
I study the dynamics of a superfluid vortex in a random potential, as in the inner crust of a neutron star. Below a critical flow velocity of the ambient superfluid, a vortex is effectively immobilized by lattice forces even in the limit of zero dissipation. Low-velocity, translatory motion is not dynamically possible, a result with important implications for understanding neutron star precession and the dynamical properties of superfluid nuclear matter.
Evangelou, Sofia; Yannopapas, Vassilios; Paspalakis, Emmanuel
2011-05-15
It has been recently shown that the placement of a three-level V-type quantum emitter in the proximity of metallic nanostructures can create dynamics similar to that of quantum interference in spontaneous emission. Here we continue this work and present results on the population dynamics of a three-level V-type quantum emitter for various initial conditions in the presence of a two-dimensional array of metal-coated dielectric nanospheres.
Theoretical studies of chemical reaction dynamics
Schatz, G.C.
1993-12-01
This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.
Toprasertpong, Kasidit; Fujii, Hiromasa; Sugiyama, Masakazu; Nakano, Yoshiaki; Kasamatsu, Naofumi; Kada, Tomoyuki; Asahi, Shigeo; Kita, Takashi; Wang, Yunpeng; Watanabe, Kentaroh
2015-07-27
In this study, we propose a carrier time-of-flight technique to evaluate the carrier transport time across a quantum structure in an active region of solar cells. By observing the time-resolved photoluminescence signal with a quantum-well probe inserted under the quantum structure at forward bias, the carrier transport time can be efficiently determined at room temperature. The averaged drift velocity shows linear dependence on the internal field, allowing us to estimate the quantum structure as a quasi-bulk material with low effective mobility containing the information of carrier dynamics. We show that this direct and real-time observation is more sensitive to carrier transport than other conventional techniques, providing better insights into microscopic carrier transport dynamics to overcome a device design difficulty.
Quantum Mechanics Studies of Cellobiose Conformations
Technology Transfer Automated Retrieval System (TEKTRAN)
Three regions of the Phi,Psi space of cellobiose were analyzed with quantum mechanics. A central region, in which most crystal structures are found, was covered by a 9 x 9 grid of 20° increments of Phi and Psi. Besides these 81 constrained minimizations, we studied two central sub-regions and two re...
Ultrafast interfacial charge transfer dynamics in dye-sensitized and quantum dot solar cell
NASA Astrophysics Data System (ADS)
Ghosh, Hirendra N.
2013-02-01
Dye sensitized solar cell (DSSC) appeared to be one of the good discovery for the solution of energy problem. We have been involved in studying ultrafast interfacial electron transfer dynamics in DSSC using femtosecond laser spectroscopy. However it has been realized that it is very difficult to design and develop higher efficient one, due to thermodynamic limitation. Again in DSSC most of the absorbed photon energy is lost as heat within the cell, which apart from decreasing the efficiency also destabilizes the device. It has been realized that quantum dot solar cell (QDSC) are the best bet where the sensitizer dye molecules can be replaced by suitable quantum dot (QD) materials in solar cell. The quantum-confinement effect in semiconductors modifies their electronic structure, which is a very important aspect of these materials. For photovoltaic applications, a long-lived charge separation remains one of the most essential criteria. One of the problems in using QDs for photovoltaic applications is their fast charge recombination caused by nonradiative Auger processes, which occur predominantly at lower particle sizes due to an increase in the Coulomb interaction between electrons and holes. Various approaches, such as the use of metal-semiconductor composites, semiconductor-polymer composite, and semiconductor core-shell heterostructures, have been attempted to minimize the fast recombination between electrons and holes. To make higher efficient solar devices it has been realised that it is very important to understand charge carrier and electron transfer dynamics in QD and QD sensitized semiconductor nanostructured materials. In the present talk, we are going to discuss on recent works on ultrafast electron transfer dynamics in dye-sensitized TiO2 nanoparticles/film [1-12] and charge (electron/hole) transfer dynamics in quantum dot core-shell nano-structured materials [13-17].
Two dimensional kicked quantum Ising model: dynamical phase transitions
NASA Astrophysics Data System (ADS)
Pineda, C.; Prosen, T.; Villaseñor, E.
2014-12-01
Using an efficient one and two qubit gate simulator operating on graphical processing units, we investigate ergodic properties of a quantum Ising spin 1/2 model on a two-dimensional lattice, which is periodically driven by a δ-pulsed transverse magnetic field. We consider three different dynamical properties: (i) level density, (ii) level spacing distribution of the Floquet quasienergy spectrum, and (iii) time-averaged autocorrelation function of magnetization components. Varying the parameters of the model, we found transitions between ordered (non-ergodic) and quantum chaotic (ergodic) phases, but the transitions between flat and non-flat spectral density do not correspond to transitions between ergodic and non-ergodic local observables. Even more surprisingly, we found good agreement of level spacing distribution with the Wigner surmise of random matrix theory for almost all values of parameters except where the model is essentially non-interacting, even in regions where local observables are not ergodic or where spectral density is non-flat. These findings question the versatility of the interpretation of level spacing distribution in many-body systems and stress the importance of the concept of locality.
Grebenshchikov, Sergy Yu.
2012-07-14
UV absorption cross section of CO{sub 2} is studied using high level ab initio quantum chemistry for electrons and iterative quantum dynamics for nuclear motion on interacting global full dimensional potential energy surfaces. Six electronic states-1, 2, 3{sup 1}A{sup Prime} and 1, 2, 3{sup 1}A{sup Double-Prime }-are considered. At linearity, they correspond to the ground electronic state X(tilde sign){sup 1}{Sigma}{sub g}{sup +} and the optically forbidden but vibronically allowed valence states 1{sup 1}{Delta}{sub u}, 1{sup 1}{Sigma}{sub u}{sup -}, and 1{sup 1}{Pi}{sub g}. In the Franck-Condon region, these states interact via Renner-Teller and conical intersections and are simultaneously involved in an intricate network of non-adiabatic couplings. The absorption spectrum, calculated for many rotational states, reproduces the distinct two-band shape of the experimental spectrum measured at 190 K and the characteristic patterns of the diffuse structures in each band. Quantum dynamics unravel the relative importance of different vibronic mechanisms, while metastable resonance states, underlying the diffuse structures, provide dynamically based vibronic assignments of individual lines.
Prasankumar, Rohit P; Taylor, Antoinette J; Chow, W W; Attaluri, R S; Shenoi, R
2009-01-01
Semiconductor heterostructures incorporating multiple degrees of spatial confinement have recently attracted substantial interest for photonic applications. One example is the quantum dots-in-a-well (DWELL) heterostructure, consisting of zero-dimensional quantum dots embedded in a two-dimensional quantum well and surrounded by three-dimensional bulk material. This structure offers several advantages over conventional photonic devices while providing a model system for the study of light-matter interactions across multiple spatial dimensions. Here, we use ultrafast differential transmission spectroscopy2 to temporally and spectrally resolve density-dependent carrier dynamics in a DWELL heterostructure. We observe excitation-dependent shifts of the quantum dot energy levels at low densities, while at high densities we observe an anomalous induced absorption at the quantum dot excited state that is correlated to quantum well population dynamics. These studies of density-dependent light-matter interactions across multiple coupled spatial dimensions provide clues to the underlying physics governing quantum dot properties, with important implications for DWELL-based photonic devices.
Dynamics of a Two-Dimensional System of Quantum Dipoles
Mazzanti, F.; Astrakharchik, G. E.; Boronat, J.; Zillich, R. E.
2009-03-20
A detailed microscopic analysis of the dynamic structure function S(k,{omega}) of a two-dimensional Bose system of dipoles polarized along the direction perpendicular to the plane is presented and discussed. Starting from ground-state quantities obtained using a quantum diffusion Monte Carlo algorithm, the density-density response is evaluated in the context of the correlated basis functions (CBF) theory. CBF predicts a sharp peak and a multiexcitation component at higher energies produced by the decay of excitations. We discuss the structure of the phonon-roton peak and show that the Feynman and Bogoliubov predictions depart from the CBF result already at low densities. We finally discuss the emergence of a roton in the spectrum, but find the roton energy not low enough to make the system unstable under density fluctuations up to the highest density considered that is close to the freezing point.
Warm dense iron equation of state from quantum molecular dynamics
NASA Astrophysics Data System (ADS)
Sjostrom, Travis; Crockett, Scott
Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7-30 g/cm3 and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)] to be in error. Our results also significantly extend the ranges of density and temperature which are attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. Additionally we have utilized the QMD results to generate a new SESAME tabular equation of state for fluid iron, accurate in the warm dense matter region, and also extending to much broader regions of density and temperature than can be accessed by the QMD alone.
Mapping the Schroedinger picture of open quantum dynamics
Jordan, Thomas F.; Shaji, Anil; Sudarshan, E. C. G.
2006-01-15
For systems described by finite matrices, an affine form is developed for the maps that describe evolution of density matrices for a quantum system that interacts with another. This is established directly from the Heisenberg picture. It separates elements that depend only on the dynamics from those that depend on the state of the two systems. While the equivalent linear map is generally not completely positive, the homogeneous part of the affine maps is, and is shown to be composed of multiplication operations that come simply from the Hamiltonian for the larger system. The inhomogeneous part is shown to be zero if and only if the map does not increase the trace of the square of any density matrix. Properties are worked out in detail for two-qubit examples.
Dynamic-local-field approximation for the quantum solids
NASA Technical Reports Server (NTRS)
Etters, R. D.; Danilowicz, R. L.
1974-01-01
A local-molecular-field description for the ground-state properties of the quantum solids is presented. The dynamical behavior of atoms contributing to the local field, which acts on an arbitrary pair of test particles, is incorporated by decoupling the pair correlations between these field atoms. The energy, pressure, compressibility, single-particle-distribution function, and the rms atomic deviations about the equilibrium lattice sites are calculated for H2, He-3, and He-4 over the volume range from 5 to 24.5 cu cm/mole. The results are in close agreement with existing Monte Carlo calculations wherever comparisons are possible. At very high pressure, the results agree with simplified descriptions which depend on negligible overlap of the system wave function between neighboring lattice sites.
1D Josephson quantum interference grids: diffraction patterns and dynamics
NASA Astrophysics Data System (ADS)
Lucci, M.; Badoni, D.; Corato, V.; Merlo, V.; Ottaviani, I.; Salina, G.; Cirillo, M.; Ustinov, A. V.; Winkler, D.
2016-02-01
We investigate the magnetic response of transmission lines with embedded Josephson junctions and thus generating a 1D underdamped array. The measured multi-junction interference patterns are compared with the theoretical predictions for Josephson supercurrent modulations when an external magnetic field couples both to the inter-junction loops and to the junctions themselves. The results provide a striking example of the analogy between Josephson phase modulation and 1D optical diffraction grid. The Fiske resonances in the current-voltage characteristics with voltage spacing {Φ0}≤ft(\\frac{{\\bar{c}}}{2L}\\right) , where L is the total physical length of the array, {Φ0} the magnetic flux quantum and \\bar{c} the speed of light in the transmission line, demonstrate that the discrete line supports stable dynamic patterns generated by the ac Josephson effect interacting with the cavity modes of the line.
Dynamics of entanglement in quantum computers with imperfections.
Montangero, Simone; Benenti, Giuliano; Fazio, Rosario
2003-10-31
The dynamics of the pairwise entanglement in a qubit lattice in the presence of static imperfections exhibits different regimes. We show that there is a transition from a perturbative region, where the entanglement is stable against imperfections, to the ergodic regime, in which a pair of qubits becomes entangled with the rest of the lattice and the pairwise entanglement drops to zero. The transition is almost independent of the size of the quantum computer. We consider both the case of an initial maximally entangled and separable state. In this last case there is a broad crossover region in which the computer imperfections can be used to create a significant amount of pairwise entanglement. PMID:14611314
Dynamical decoupling efficiency versus quantum non-Markovianity
NASA Astrophysics Data System (ADS)
Addis, Carole; Ciccarello, Francesco; Cascio, Michele; Massimo Palma, G.; Maniscalco, Sabrina
2015-12-01
We investigate the relationship between non-Markovianity and the effectiveness of a dynamical decoupling (DD) protocol for qubits undergoing pure dephasing. We consider an exact model in which dephasing arises due to a bosonic environment with a spectral density of the Ohmic class. This is parametrized by an Ohmicity parameter by changing which we can model both Markovian and non-Markovian environments. Interestingly, we find that engineering a non-Markovian environment is detrimental to the efficiency of the DD scheme, leading to a worse coherence preservation. We show that each DD pulse reverses the flow of quantum information and, on this basis, we investigate the connection between DD efficiency and the reservoir spectral density. Finally, in the spirit of reservoir engineering, we investigate the optimum system-reservoir parameters for achieving maximum stationary coherences.
Quantum Theory as a Critical Regime of Language Dynamics
NASA Astrophysics Data System (ADS)
Grinbaum, Alexei
2015-10-01
Some mathematical theories in physics justify their explanatory superiority over earlier formalisms by the clarity of their postulates. In particular, axiomatic reconstructions drive home the importance of the composition rule and the continuity assumption as two pillars of quantum theory. Our approach sits on these pillars and combines new mathematics with a testable prediction. If the observer is defined by a limit on string complexity, information dynamics leads to an emergent continuous model in the critical regime. Restricting it to a family of binary codes describing `bipartite systems,' we find strong evidence of an upper bound on bipartite correlations equal to 2.82537. This is measurably different from the Tsirelson bound. The Hilbert space formalism emerges from this mathematical investigation as an effective description of a fundamental discrete theory in the critical regime.
Probing dynamics of Majorana fermions in quantum impurity systems
NASA Astrophysics Data System (ADS)
Mora, Christophe; Le Hur, Karyn
2013-12-01
We investigate the admittance of a metallic quantum RC circuit with a spinful single-channel lead or equally with two conducting spin-polarized channels, in which Majorana fermions play a crucial role in the charge dynamics. We address how the two-channel Kondo physics and its emergent Majoranas arise. The existence of a single unscreened Majorana mode results in non-Fermi-liquid features and we determine the universal crossover function describing the Fermi-liquid to non-Fermi-liquid region. Remarkably, the same universal form emerges both at weak transmission and large transmission. We find that the charge relaxation resistance strongly increases in the non-Fermi-liquid realm. Our findings can be measured using current technology assuming a large cavity.
Thermal dynamic modeling study
NASA Technical Reports Server (NTRS)
Ojalvo, I. U.
1972-01-01
Some thermal dynamic requirements associated with the space shuttle vehicle are reviewed. Pertinent scaling laws are discussed and recommendations are offered regarding the need for conducting reduced-scale dynamic tests of major components at elevated temperatures. Items considered are the development and interpretation of thermal dynamic structural scaling laws, the identification of major related problem areas and a presentation of viable model fabrication, instrumentation, and test procedures.
Towards Quantum Simulation of Chemical Dynamics with Prethreshold Superconducting Qubits
NASA Astrophysics Data System (ADS)
Cook, A. W.; Stancil, P. C.; Geller, M.; You, Hao; Sornborger, A. T.
While large-scale, fault-tolerant quantum computing devices are still on the horizon, considerable activity has focused on quantum simulation (qs). While advances have been made in realizing both digital and analog qs, the former is still restricted by the need for fault-tolerant computational qubits. As an alternative, we are exploring the single excitation subspace (ses) approach which has the advantage of using today's prethreshold devices and can function as a schroedinger equation solver. One application of the ses method is the study of molecular collision problems. we are both developing efficient, optimized scattering approaches on classical computers and porting the method to an ses processor focusing on superconducting architectures. Issues related to propagator efficiency, multichannel potential averaging, and ehrenfest symmetrization have been explored. Results from classical calculations and simulations of qs for ion-atom collisions will be presented.
The quantum dynamics of electronically nonadiabatic chemical reactions
NASA Technical Reports Server (NTRS)
Truhlar, Donald G.
1993-01-01
Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.
Theory of quantum gravity beyond Einstein and space-time dynamics with quantum inflation
NASA Astrophysics Data System (ADS)
Wu, Yue-Liang
2015-10-01
In this talk, I present a theory of quantum gravity beyond Einstein. The theory is established based on spinnic and scaling gauge symmetries by treating the gravitational force on the same footing as the electroweak and strong forces. A bi-frame space-time is initiated to describe the laws of nature. One frame space-time is a globally flat coordinate Minkowski space-time that acts as an inertial reference frame for the motions of fields, the other is a locally flat non-coordinate Gravifield space-time that functions as an interaction representation frame for the degrees of freedom of fields. The Gravifield is sided on both the globally flat coordinate space-time and locally flat non-coordinate space-time and characterizes the gravitational force. Instead of the principle of general coordinate invariance in Einstein theory of general relativity, some underlying principles with the postulates of coordinate independence and gauge invariance are motivated to establish the theory of quantum gravity. When transmuting the Gravifield basis into the coordinate basis in Minkowski space-time, it enables us to obtain equations of motion for all quantum fields and derive basic conservation laws for all symmetries. The gravity equation is found to be governed by the total energy-momentum tensor defined in the flat Minkowski space-time. When the spinnic and scaling gauge symmetries are broken down to a background structure that possesses the global Lorentz and scaling symmetries, we arrive at a Lorentz invariant and conformally flat background Gravifield space-time that is characterized by a cosmic vector with a non-zero cosmological mass scale. We also obtain the massless graviton and massive spinnon. The resulting universe is in general not isotropic in terms of conformal proper time and turns out to be inflationary in light of cosmic proper time. The conformal size of the universe has a singular at the cosmological horizon to which the cosmic proper time must be infinitely large. We show a mechanism for quantum inflation caused by the quantum loop contributions. The Gravifield behaves as a Goldstone-like field that transmutes the local spinnic gauge symmetry into the global Lorentz symmetry, which makes the spinnic gauge field becomes a hidden gauge field. As a consequence, the bosonic gravitational interactions can be described by the Goldstone-like Gravimetric field and space-time gauge field. The Einstein theory of general relativity is expected to be an effective low energy theory. Two types of gravity equation are resulted, one is the extension to Einstein’s equation of general relativity, and the other is a new type of gravitational equation that characterizes the spinnon dynamics.
Quantum walks and wavepacket dynamics on a lattice with twisted photons
Cardano, Filippo; Massa, Francesco; Qassim, Hammam; Karimi, Ebrahim; Slussarenko, Sergei; Paparo, Domenico; de Lisio, Corrado; Sciarrino, Fabio; Santamato, Enrico; Boyd, Robert W.; Marrucci, Lorenzo
2015-01-01
The “quantum walk” has emerged recently as a paradigmatic process for the dynamic simulation of complex quantum systems, entanglement production and quantum computation. Hitherto, photonic implementations of quantum walks have mainly been based on multipath interferometric schemes in real space. We report the experimental realization of a discrete quantum walk taking place in the orbital angular momentum space of light, both for a single photon and for two simultaneous photons. In contrast to previous implementations, the whole process develops in a single light beam, with no need of interferometers; it requires optical resources scaling linearly with the number of steps; and it allows flexible control of input and output superposition states. Exploiting the latter property, we explored the system band structure in momentum space and the associated spin-orbit topological features by simulating the quantum dynamics of Gaussian wavepackets. Our demonstration introduces a novel versatile photonic platform for quantum simulations. PMID:26601157
Yang, Wan-li; An, Jun-Hong; Zhang, Cheng-jie; Chen, Chang-yong; Oh, C H
2015-01-01
We investigate the dynamics of quantum correlation between two separated nitrogen vacancy centers (NVCs) placed near a one-dimensional plasmonic waveguide. As a common medium of the radiation field of NVCs propagating, the plasmonic waveguide can dynamically induce quantum correlation between the two NVCs. It is interesting to find that such dynamically induced quantum correlation can be preserved in the long-time steady state by locally applying individual driving on the two NVCs. In particular, we also show that a large degree of quantum correlation can be established by this scheme even when the distance between the NVCs is much larger than their operating wavelength. This feature may open new perspectives for devising active decoherence-immune solid-state optical devices and long-distance NVC-based quantum networks in the context of plasmonic quantum electrodynamics. PMID:26493045
Yang, Wan-li; An, Jun-Hong; Zhang, Cheng-jie; Chen, Chang-yong; Oh, C. H.
2015-01-01
We investigate the dynamics of quantum correlation between two separated nitrogen vacancy centers (NVCs) placed near a one-dimensional plasmonic waveguide. As a common medium of the radiation field of NVCs propagating, the plasmonic waveguide can dynamically induce quantum correlation between the two NVCs. It is interesting to find that such dynamically induced quantum correlation can be preserved in the long-time steady state by locally applying individual driving on the two NVCs. In particular, we also show that a large degree of quantum correlation can be established by this scheme even when the distance between the NVCs is much larger than their operating wavelength. This feature may open new perspectives for devising active decoherence-immune solid-state optical devices and long-distance NVC-based quantum networks in the context of plasmonic quantum electrodynamics. PMID:26493045
Short-time dynamics of correlated quantum Coulomb systems
NASA Astrophysics Data System (ADS)
Bonitz, Michael
2007-03-01
Strong correlations in dense Coulomb systems are attracting increasing interest in many fields ranging from dense astrophysical plasmas, dusty plasmas and semiconductors to metal clusters and ultracold trapped ions [1]. Examples are bound states in dense plasmas (atoms, molecules, clusters) and semiconductors (excitons, trions, biexcitons) and many-particle correlations such as Coulomb and Yukawa liquids and crystals. Of particular current interest is the response of these systems to short excitations generated e.g. by femtosecond laser pulses and giving rise to ultrafast relaxation processes and build up of binary correlations. The proper theoretical tool are non-Markovian quantum kinetic equations [1,2] which can be derived from Nonequilibrium Green's Functions (NEGF) and are now successfully solved numerically for dense plasmas and semiconductors [3], correlated electrons [4] and other many-body systems with moderate correlations [5]. This method is well suited to compute the nonlinear response to strong fields selfconsistently including many-body effects [6]. Finally, we discuss recent extensions of the NEGF-computations to the dynamics of strongly correlated Coulomb systems, such as single atoms and molecules [7] and electron and exciton Wigner crystals in quantum dots [8,9]. [1] H. Haug and A.-P. Jauho, Quantum Kinetics in Transport and Optics of Semiconductors, Springer 1996; M. Bonitz Quantum Kinetic Theory, Teubner, Stuttgart/Leipzig 1998; [2] Progress in Nonequilibrium Green's Functions III, M. Bonitz and A. Filinov (Eds.), J. Phys. Conf. Ser. vol. 35 (2006); [3] M. Bonitz et al. Journal of Physics: Condensed Matter 8, 6057 (1996); R. Binder, H.S. K"ohler, and M. Bonitz, Phys. Rev. B 55, 5110 (1997); [4] N.H. Kwong, and M. Bonitz, Phys. Rev. Lett. 84, 1768 (2000); [5] Introduction to Computational Methods for Many-Body Systems, M. Bonitz and D. Semkat (eds.), Rinton Press, Princeton (2006); [6] H. Haberland, M. Bonitz, and D. Kremp, Phys. Rev. E 64, 026405 (2001); [7] N.E. Dahlen, A. Stan and R. van Leeuwen, p. 324 in Ref. 2.; [8] A. Filinov, M. Bonitz, and Yu. Lozovik, Phys. Rev. Lett. 86, 3851 (2001); [9] K. Balzer, N.E. Dahlen, R. van Leeuwen, and M. Bonitz, to be published
Quantum field theory of classically unstable Hamiltonian dynamics
Strauss, Y.; Horwitz, L. P.; Levitan, J.; Yahalom, A.
2015-07-15
We study a class of dynamical systems for which the motions can be described in terms of geodesics on a manifold (ordinary potential models can be cast into this form by means of a conformal map). It is rigorously proven that the geodesic deviation equation of Jacobi, constructed with a second covariant derivative, is unitarily equivalent to that of a parametric harmonic oscillator, and we study the second quantization of this oscillator. The excitations of the Fock space modes correspond to the emission and absorption of quanta into the dynamical medium, thus associating unstable behavior of the dynamical system with calculable fluctuations in an ensemble with possible thermodynamic consequences.
Strongly correlated dynamics in multichannel quantum RC circuits
NASA Astrophysics Data System (ADS)
Dutt, Prasenjit; Schmidt, Thomas L.; Mora, Christophe; Le Hur, Karyn
2013-04-01
We examine dissipation effects in a multichannel quantum RC circuit, comprising a cavity or single-electron box capacitively coupled to a gate and connected to a reservoir lead via several conducting channels. Depending on the engineering details of the quantum RC circuit, the number of channels contributing to transport varies, as does the form of the interchannel couplings. For low-frequency ac transport, the charge-relaxation resistance (Rq) is a nontrivial function of the parameters of the system. However, in the vicinity of the charge-degeneracy points and for weak tunneling, we find as a result of cross-mode mixing or channel asymmetry that Rq becomes universal for a metallic cavity at low temperatures, and equals the unit of quantum resistance. To prove this universality, we map the system to an effective one-channel Kondo model, and construct an analogy with the Coulomb gas. Next, we probe the opposite regime of near-perfect transmission using a bosonization approach. Focusing on the two-channel case, we study the effect of backscattering at the lead-dot interface, more specifically, the role of an asymmetry in the backscattering amplitudes, and make a connection with the weak-tunneling regime near the charge-degeneracy points.
NASA Astrophysics Data System (ADS)
Kuwahara, Tomotaka; Mori, Takashi; Saito, Keiji
2016-04-01
This work explores a fundamental dynamical structure for a wide range of many-body quantum systems under periodic driving. Generically, in the thermodynamic limit, such systems are known to heat up to infinite temperature states in the long-time limit irrespective of dynamical details, which kills all the specific properties of the system. In the present study, instead of considering infinitely long-time scale, we aim to provide a general framework to understand the long but finite time behavior, namely the transient dynamics. In our analysis, we focus on the Floquet-Magnus (FM) expansion that gives a formal expression of the effective Hamiltonian on the system. Although in general the full series expansion is not convergent in the thermodynamics limit, we give a clear relationship between the FM expansion and the transient dynamics. More precisely, we rigorously show that a truncated version of the FM expansion accurately describes the exact dynamics for a certain time-scale. Our theory reveals an experimental time-scale for which non-trivial dynamical phenomena can be reliably observed. We discuss several dynamical phenomena, such as the effect of small integrability breaking, efficient numerical simulation of periodically driven systems, dynamical localization and thermalization. Especially on thermalization, we discuss a generic scenario on the prethermalization phenomenon in periodically driven systems.