arXiv subjects

Dmitry Mozyrsky

Publications and source records attributed to Dmitry Mozyrsky.

17 recordsLinked to original sources

arXiv2020

Mixed quantum-classical approach to model non-adiabatic electron-nuclear dynamics: Detailed balance and improved surface hopping method

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a classical trajectory of the nuclei. Using this Hamiltonian we derive equations of motion for the electronic occupation numbers and for the nuclear coordinates and momenta. We show that in the limit when the number of nuclear degrees of freedom coupled to a given electronic transition is sufficiently high (i.e., the strong decoherence limit), the equations of motion for the electronic occupation numbers become Markovian. Furthermore the transition rates in these (rate) equations are asymmetric with respect to the lower-to-higher energy transitions and vice versa. In thermal equilibrium such asymmetry corresponds to the detailed balance condition. We also study the equations for the electronic occupations in non-Markovian regime and develop a surface hopping algorithm based on our formalism. To treat the decoherence effects we introduce additional "virtual" nuclear wavepackets whose interference with the "real" (physical) wavepackets leads to the reduction in coupling between the electronic states (i.e., decoherence) as well as to the phase shifts that improve the accuracy of the numerical approach. Remarkably, the same phase shifts lead to the detailed balance condition in the strong decoherence limit.

physics.chem-ph↗

arXiv2019

Dynamic properties of superconductors: Anderson-Bogoliubov mode and Berry phase in BCS and BEC regimes

We analyze the evolution of the dynamics of a neutral s-wave superconductor between BCS and BEC regimes. We consider 2d case, when BCS-BEC crossover occurs already at weak coupling as a function of the ratio of the two scales -- the Fermi energy $E_F$ and the bound state energy for two fermions in a vacuum, $E_0$. BCS and BEC limits correspond to $E_F \gg E_0$ and $E_F \ll E_0$, respectively. The chemical potential $μ= E_F-E_0$ changes the sign between the two regimes. We develop an approach to derive the leading terms in the expansion of the effective action in the spatial and time derivative of the slowly varying superconducting order parameter $Δ(r, τ)$, and express the action in terms of derivatives of the phase $ϕ(r,τ)$ of $Δ(r, τ) = Δe^{iϕ(r, τ)}$. In the long wavelength limit the second gradients $(\nabla ϕ)^2$ and ${\dot ϕ}^2$, describe Bogoliubov-Anderson mode, which, as we find, does not change through BCS-BEC crossover. The effective action also contains first order gradient term, $i πA {\dot ϕ}$, which is meaningful only if $ϕ$ contains topological defects, such as vortices. We apply our approach to evaluate coefficient $A$ for a moving vortex. We find that $A_{vort}$ has two contributions, $A_{vort}= A_{vort,1} - A_{vort,2}$. One comes from the states away from the vortex core and has $A_{vort,1} = n/2$, where $n$ is the fermion density. The other comes from electronic states inside the vortex core and has $A_{vort,2} = -n_0/2$, where $n_0$ is the fermion density at the vortex core. We interpret this term as the reaction force of normal electrons to the vortex displacement in the limit when the spacing between energy levels is set to zero. The difference $(n-n_0)/2$ changes through the BEC-BCS crossover as $n_0$ nearly compensates $n$ in the BCS regime, but vanishes in the BEC regime.

cond-mat.supr-con↗

arXiv2018

Non-Adiabatic Quantum Molecular Dynamics with Detailed Balance

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum states. Such conditions occur in many research areas, including chemistry at metal surfaces, radiation damage of materials, and warm dense matter physics. The classical atomic motions are governed by stochastic Langevin-like equations, while the quantum electron dynamics is described by a master equation for the populations of the electronic states. These working equations are obtained from a first-principle derivation. Remarkably, unlike the widely used Ehrenfest and surface-hopping methods, the approach naturally satisfies the principle of detailed balance at equilibrium and, therefore, can describe the evolution to thermal equilibrium from an arbitrary initial state. In addition, unlike other schemes, there is no need to explicitly propagate wave functions in time.

physics.comp-ph↗

arXiv2018

An Improved Ehrenfest Approach to Model Correlated Electron-Nuclear Dynamics

Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic molecules, such mixed dynamics can not be efficiently described in terms of a matrix gauge potential and develop the concept of a `length gauge' effective Hamiltonian, which helps clarifying certain aspects for the popular non-adiabatic computational approaches. In particular, within such an effective Hamiltonain formalism one readily derives the momentum rescaling boundary condition, used in the surface hopping algorithms. Furthermore, using the new formalism, we introduce a coupled Gaussian wavepacket parameterization of the nuclear wavefunction, which generalizes the Ehrenfest approach to account for electron-nuclei correlations. We test this new approach, Ehrenfest-Plus, on the standard set of model problems that probe electron-nuclear correlation in non-adiabatic transitions. The high accuracy of our approach, combined with mixed-quantum classical efficiency, opens a path for improved simulation of non-adiabatic molecular dynamics in realistic molecular systems.

physics.chem-ph↗

arXiv2016

Coupled Wavepackets for Non-Adiabatic Molecular Dynamics: A Generalization of Gaussian Wavepacket Dynamics to Multiple Potential Energy Surfaces

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc Surface Hopping methods and properly accounts for interference and decoherence effects. This novel method is an extension of Hellers Thawed Gaussian wavepacket dynamics that includes coupling between potential energy surfaces. The accuracy of the method can be systematically improved.

physics.chem-ph↗

arXiv2013

Non-equilibrium theory of tunneling into localized state in superconductor

A single static magnetic impurity in a fully-gapped superconductor leads to formation of an intragap quasiparticle bound state. At temperatures much below the superconducting transition, the energy relaxation and spin dephasing of the state are expected to be exponentially suppressed. The presence of such a state can be detected in electron tunneling experiments as a pair of conductance peaks at positive and negative biases. Here we show, that for an arbitrarily weak tunneling strength, the peaks have to be symmetric with respect to the applied bias. This is in contrast to the standard result that the tunneling conductance is proportional to the local (in general particle-hole asymmetric) density of states. The asymmetry can be recovered is one allows for either a finite density of impurity states, or that impurities are coupled to another, non-superconducting, equilibrium bath.

cond-mat.str-el↗

arXiv2012

On the probability of quantum phase slips in superconducting nanowires

The paper discusses mechanisms for decay of supercurrents in ultrathin superconducting wires driven by quantum fluctuations. We argue that momentum conservation strongly suppresses probability of such decay and estimate the rates for two decay channels: potential scattering of condensate due to the disorder and attenuation of the plasmon mode due to the presence of normal component, i.e., Ohmic losses. We find that while both mechanisms yield non-zero decay rates, their values are too small to provide any substantial contribution to the resistivity of the wires. The rate associated with the latter mechanism, however, is much greater, and it is possible that under the appropriate conditions dissipation may lead to appreciable enhancement of quantum phase slip transitions.

cond-mat.supr-con↗

arXiv2012

Bloch-Redfield theory of high-temperature magnetic fluctuations in interacting spin systems

We study magnetic fluctuations in a system of interacting spins on a lattice at high temperatures and in the presence of a spatially varying magnetic field. Starting from a microscopic Hamiltonian we derive effective equations of motion for the spins and solve these equations self-consistently. We find that the spin fluctuations can be described by an effective diffusion equation with a diffusion coefficient which strongly depends on the ratio of the magnetic field gradient to the strength of spin-spin interactions. We also extend our studies to account for external noise and find that the relaxation times and the diffusion coefficient are mutually dependent.

cond-mat.stat-mech↗

arXiv2011

Coherent phase slips in superconducting nanorings

We study quantum fluctuations of persistent current in a small superconducting ring. Based on a microscopic model of the ring we argue that under certain conditions such ring will exhibit coherent quantum phase slips, similar to those in a flux qubit. We evaluate the frequency of such coherent oscillations and find that it is strongly dependent on wire's diameter primarily due to the large momentum released by the condensate as a result of a phase slip event. We also find that the value of such frequency is not a self-averaging quantity, that is, it depends on a particular realization of the static impurity potential.

cond-mat.supr-con↗

arXiv2010

Cold Atom Qubits

We discuss a laser-trapped cold-atom superfluid qubit system. Each qubit is proposed as a macroscopic two-state system based on a set of Bose-Einstein condensate (BEC) currents circulating in a ring, cut with a Josephson barrier. We review the effective low energy description of a single BEC ring. In particular, it is demonstrated that such system has a set of metastable current states which, for certain range of parameters, form an effective two-state system, or a qubit. We show how this qubit can be initialized and manipulated with currently available laser-trapping techniques. We also discuss mechanisms of coupling several such ring qubits as well as measuring individual qubit-ring systems.

cond-mat.quant-gas↗

arXiv2010

Macroscopic two-state systems in trapped atomic condensates

We consider a macroscopic two-sate system based on persistent current states of a Bose-Einstein condensate (BEC) of interacting neutral atoms confined in a ring with a weak Josephson link. We demonstrate that macroscopic superpositions of different BEC flows are energetically favorable in this system. Moreover, a macroscopic two-state dynamics emerges in the low energy limit. We also investigate fundamental limitations due to the noise inherent to the interacting BEC of Josephson-ring geometry. We show that the coherent macroscopic dynamics is readily measurable for an experimentally accessible range of parameters.

cond-mat.quant-gas↗

arXiv2009

Metastable states and macroscopic quantum tunneling in a cold atom Josephson ring

We study macroscopic properties of a system of weakly interacting neutral bosons confined in a ring-shaped potential with a Josephson junction. We derive an effective low energy action for this system and evaluate its properties. In particular we find that the system possesses a set of metastable current-carrying states and evaluate the rates of transitions between these states due to macroscopic quantum tunneling. Finally we discuss signatures of different metastable states in the time-of-flight images and argue that the effect is observable within currently available experimental technique.

cond-mat.quant-gas↗

arXiv2008

Odd-frequency pairing in a binary mixture of bosonic and fermionic cold atoms

We study fermionic superfluidity in a boson-single-species-fermion cold atom mixture. We argue that apart from the standard p-wave fermion pairing mediated by the phonon field of the boson gas, the system also exhibits s-wave pairing with the anomalous correlator being an odd function of time or frequency. We show that such a superfluid phase can have a much higher transition temperature than the p-wave and may exist for sufficiently strong couplings between fermions and bosons. These conditions for odd-frequency pairing are favorable close to the value of the coupling at which the mixture phase-separates. We evaluate the critical temperatures for this system and discuss the experimental realization of this superfluid in ultracold atomic gases.

cond-mat.other↗

arXiv2008

On stability of odd-frequency superconducting state

Odd-frequency pairing mechanism of superconductivity has been investigated for several decades. Nevertheless, its properties, including the thermodynamic stability, have remained unclear. In particular, it has been argued that the odd-frequency state is thermodynamically unstable, has an unphysical (anti-) Meissner effect, and thus can not exist as a homogeneous equilibrium phase. We argue that this conclusion is incorrect because it implicitly relies on the inappropriate assumption that the odd-frequency superconductor can be described by an effective Hamiltonian that breaks the particle conservation symmetry. We demonstrate that the odd-frequency state can be properly described within the functional integral approach using non-local-in-time effective action. Within the saddle point approximation, we find that this phase is thermodynamically stable, exhibits ordinary Meissner effect, and therefore can be realized as an equilibrium homogenous state of matter.

cond-mat.supr-con↗

arXiv2008

Quantum Nucleation and Macroscopic Quantum Tunneling in Cold-Atom Boson-Fermion Mixtures

Kinetics of phase separation transition in boson-fermion cold atom mixtures is investigated. We identify the parameters at which the transition is governed by quantum nucleation mechanism, responsible for the formation of critical nuclei of a stable phase. We demonstrate that for low fermion-boson mass ratio the density dependence of quantum nucleation transition rate is experimentally observable. The crossover to macroscopic quantum tunneling regime is analyzed. Based on a microscopic description of interacting cold atom boson-fermion mixtures we derive an effective action for the critical droplet and obtain an asymptotic expression for the nucleation rate in the vicinity of the phase transition and near the spinodal instability of the mixed phase. We show that dissipation due to excitations in fermion subsystem play a dominant role close to the transition point.

cond-mat.mes-hall↗

arXiv2008

Kinetics of the Phase Separation Transition in Cold-Atom Boson-Fermion Mixtures

We study the kinetics of the first order phase separation transition in boson-fermion cold-atom mixtures. At sufficiently low temperatures such a transition is driven by quantum fluctuations responsible for the formation of critical nuclei of a stable phase. Based on a microscopic description of interacting boson-fermion mixtures we derive an effective action for the critical droplet and obtain an asymptotic expression for the nucleation rate in the vicinity of the phase transition and near the spinodal instability of the mixed phase. We also discuss effects of dissipation which play a dominant role close to the transition point, and identify the regimes where quantum nucleation can be experimentally observed in cold-atom systems.

cond-mat.mes-hall↗

arXiv2005

Quantum Dynamics of Spins Coupled by Electrons in 1D Channel

We develop a unified theoretical description of the induced interaction and quantum noise in a system of two spins (qubits) coupled via a quasi-one-dimensional electron gas in the Luttinger liquid regime. Our results allow evaluation of the degree of coherence in quantum dynamics driven by the induced indirect exchange interaction of localized magnetic moments due to conduction electrons, in channel geometries recently experimentally studied for qubit control and measurement.

cond-mat.mes-hall↗