Related papers: Semiclassical analysis of quantum dynamics
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…
We apply a recently developed quasi-diabatic (QD) scheme to the symmetric quasi-classical (SQC) approach for accurate quantum dynamics propagation. By using the adiabatic states as the quasi-diabatic states during a short-time quantum…
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In…
Consistent dynamics which couples classical and quantum degrees of freedom exists, provided it is stochastic. This dynamics is linear in the hybrid state, completely positive and trace preserving. One application of this is to study the…
We study interaction effects on the orbital magnetism of diffusive mesoscopic quantum systems. By combining many-body perturbation theory with semiclassical techniques, we show that the interaction contribution to the ensemble averaged…
The dynamical equation of quantum mechanics are rewritten in form of dynamical equations for the measurable, positive marginal distribution of the shifted, rotated and squeezed quadrature introduced in the so called "symplectic tomography".…
To study electronic transport through chaotic quantum dots, there are two main theoretical approachs. One involves substituting the quantum system with a random scattering matrix and performing appropriate ensemble averaging. The other…
Coupled trajectory mixed quantum classical (CTMQC) dynamics is a rigorous approach to trajectory-based non-adiabatic dynamics, which has recently seen an improvement to energy conservation via the introduction of the CTMQC-E algorithm.…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
Quantum walks are promising tools based on classical random walks, with plenty of applications such as many variants of optimization. Here we introduce the semiclassical walks in discrete time, which are algorithms that combines classical…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
We study the quantum dynamics of a many-body system subject to coherent evolution and coupled to a non-Markovian bath. We propose a technique to unravel the non-Markovian dynamics in terms of quantum jumps, a connection that was so far only…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
Quantum states can be described equivalently by density matrices, Wigner functions or quantum tomograms. We analyze the accuracy and performance of three related semiclassical approaches to quantum dynamics, in particular with respect to…
We study the influence of a tunnel barrier on the quantum transport through a circular cavity. Our analysis in terms of classical trajectories shows that the semiclassical approaches developed for ballistic transport can be adapted to deal…
We construct a large class of non-Markovian master equations that describe the dynamics of open quantum systems featuring strong memory effects, which relies on a quantum generalization of the concept of classical semi-Markov processes.…