Related papers: An Efficient Time-splitting Method for the Ehrenfe…
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…
We present a new numerical method for accurate computations of solutions to (linear) one dimensional Schr\"odinger equations with periodic potentials. This is a prominent model in solid state physics where we also allow for perturbations by…
We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…
A first-principles approach to describe electron dynamics in open quantum systems driven far from equilibrium via external time-dependent stimuli is introduced. Within this approach, the driven Liouville von Neumann methodology is used to…
The non-Markovian dynamics of open quantum systems is still a challenging task, particularly in the non-perturbative regime at low temperatures. While the Stochastic Liouville-von Neumann equation (SLN) provides a formally exact tool to…
We study semiclassical approximations to the time evolution of coherent states for general spin-orbit coupling problems in two different semiclassical scenarios: The limit \hbar to zero is first taken with fixed spin quantum number s and…
We address the decay in open chaotic quantum systems and calculate semiclassical corrections to the classical exponential decay. We confirm random matrix predictions and, going beyond, calculate Ehrenfest time effects. To support our…
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
A fast and stable method is formulated to compute the time evolution of a wavefunction by numerically solving the time-dependent Schr{\"o}dinger equation. This method is a real space/real time evolution method implemented by several…
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum equivalence between a two-level system…
We explore whether quantum field theory can be understood as the statistical mechanics of a time-reversal-invariant stochastic generalization of Hamiltonian dynamics. The motivation for this project, started with this paper, is to assign…
Starting from the Schr\"odinger-equation of a composite system, we derive unified dynamics of a classical harmonic system coupled to an arbitrary quantized system. The classical subsystem is described by random phase-space coordinates…
The Ehrenfest time scale in quantum transport separates essentially classical propagation from wave interference and here we consider its effect on the transmission and reflection through quantum dots. In particular we calculate the…
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…
This article is devoted to the construction of numerical methods which remain insensitive to the smallness of the semiclassical parameter for the linear Schr{\"o}dinger equation in the semiclassical limit. We specifically analyse the…
We construct quantum algorithms to compute the solution and/or physical observables of nonlinear ordinary differential equations (ODEs) and nonlinear Hamilton-Jacobi equations (HJE) via linear representations or exact mappings between…
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…
The exact nuclear time-dependent potential energy surface arises from the exact decomposition of electronic and nuclear motion, recently presented in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Such…
We consider the time discretization based on Lie-Trotter splitting, for the nonlinear Schrodinger equation, in the semi-classical limit, with initial data under the form of WKB states. We show that both the exact and the numerical solutions…
We study stochastic evolution equations describing the dynamics of open quantum systems. First, using resolvent approximations, we obtain a sufficient condition for regularity of solutions to linear stochastic Schroedinger equations driven…