Related papers: An Efficient Time-splitting Method for the Ehrenfe…
In this paper we develop a picture of Quantum Mechanics based on the description of physical observables in terms of expectation value functions, generalizing thus the so called Ehrenfest theorems for quantum dynamics. Our basic technical…
One of the most accurate methods for solving the time-dependent Schr\"{o}dinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid…
By using numerical and semiclassical methods, we evaluate the quantum breaking, or Ehrenfest time for a wave packet localized around classical equilibrium points of autonomous one-dimensional systems with polynomial potentials. We find that…
In this work we make a high precision numerical study of the Ehrenfest theorem using the Bohmian approach, where we obtain classical solutions from the quantum trajectories performing the Bohmian averages. We analyse the one-dimensional…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
Due to the exponential growth of the state space of coupled quantum systems it is not possible, in general, to numerically store the state of a very large number of quantum systems within a classical computer. We demonstrate a method for…
By using the pseudo-metric introduced in [F. Golse, T. Paul: Archive for Rational Mech. Anal. 223 (2017) 57-94], which is an analogue of the Wasserstein distance of exponent $2$ between a quantum density operator and a classical…
Splitting methods are widely used for solving initial value problems (IVPs) due to their ability to simplify complicated evolutions into more manageable subproblems which can be solved efficiently and accurately. Traditionally, these…
The Schr\"odinger equation in the presence of an external electromagnetic field is an important problem in computational quantum mechanics. It also provides a nice example of a differential equation whose flow can be split with benefit into…
Ehrenfest, Born-Oppenheimer, Langevin and Smoluchowski dynamics are shown to be accurate approximations of time-independent Schr\"odinger observables for a molecular system avoiding caustics, in the limit of large ratio of nuclei and…
Time dependent Schr\"odinger equations with conservative force field U commonly constitute a major challenge in the numerical approximation, especially when they are analysed in the semiclassical regime. Extremely high oscillations…
Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman-von Neumann formulation of classical mechanics. The Koopman-von Neumann formulation implies that the…
Quantum and classical systems evolving under the same formal Hamiltonian $H$ may dramatically differ after the Ehrenfest timescale $t_E \sim \log(\hbar^{-1})$, even as $\hbar \to 0$. Coupling the system to a Markovian environment results in…
Tau-leaping is a family of algorithms for the approximate simulation of the discrete state continuous time Markov chains. Motivation for the development of such methods can be found, for instance, in the fields of chemical kinetics and…
Euler's elastica model has a wide range of applications in Image Processing and Computer Vision. However, the non-convexity, the non-smoothness and the nonlinearity of the associated energy functional make its minimization a challenging…
This article is devoted to the construction of new numerical methods for the semiclassical Schr\"odinger equation. A phase-amplitude reformulation of the equation is described where the Planck constant epsilon is not a singular parameter.…
Efficient time integration methods based on operator splitting are introduced for the Westervelt equation, a nonlinear damped wave equation that arises in nonlinear acoustics as mathematical model for the propagation of sound waves in high…
Mixed quantum-classical dynamics is a set of methods often used to understand systems too complex to treat fully quantum mechanically. Many techniques exist for full quantum mechanical evolution on quantum computers, but mixed…