Related papers: How accurate is molecular dynamics?
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…
A number of non-Markovian stochastic Schr\"odinger equations, ranging from the numerically exact hierarchical form towards a series of perturbative expressions sequentially presented in an ascending degrees of approximations are revisited…
In this paper, we analyze the use of the Ornstein-Uhlenbeck process to model dynamical systems subjected to bounded noisy perturbations. In order to discuss the main characteristics of this new approach we consider some basic models in…
An ensemble of classical subsystems interacting with surrounding particles has been considered. In general case, a phase volume of the subsystems ensemble was shown to be a function of time. The evolutional equations of the ensemble are…
Spontaneous collapse models and Bohmian mechanics are two different solutions to the measurement problem plaguing orthodox quantum mechanics. They have, a priori nothing in common. At a formal level, collapse models add a non-linear noise…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…
We consider the Schr\"odinger equation with a Hamiltonian given by a second order difference operator with nonconstant growing coefficients, on the half one dimensional lattice. This operator appeared first naturally in the construction and…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
Closed quantum systems obey the Schroedinger equation whereas nonequilibrium behavior of many of systems is routinely described in terms of classical, Markovian stochastic processes. Evidently, there are fundamental differences between…
In this review we deal with open (dissipative and stochastic) quantum systems within the Bohmian mechanics framework which has the advantage to provide a clear picture of quantum phenomena in terms of trajectories, originally in…
In this article, we focus on the sampling of the configurational Gibbs-Boltzmann distribution, that is, the calculation of averages of functions of the position coordinates of a molecular $N$-body system modelled at constant temperature. We…
The transport of ultra-cold atoms in magneto-optical potentials provides a clean setting in which to investigate the distinct predictions of classical versus quantum dynamics for a system with coupled degrees of freedom. In this system,…
The hydrogen molecule can be used for determination of physical constants and for improved tests of the hypothetical long range force between hadrons, which requires a sufficiently accurate knowledge of the molecular levels. For this…
The effective one-body (EOB) theory provides an innovative framework for analyzing the dynamics of binary systems, as articulated by Hamilton's equations. This paper investigates a self-consistent EOB theory specifically tailored for the…
We consider M systems (each an electron in a long square cylinder) uniformly arranged on a ring and with Coulomb interactions. Exact straightforward numerical time-dependent perturbation calculation of a single N-level ($\lesssim 7$)…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
We develop a phase-space electronic structure theory of molecules in magnetic fields. For a system of electrons in a magnetic field with vector potential $\bf{A}(\hat{\bf{r}})$, the usual Born-Oppenheimer Hamiltonian is the sum of the…
Nonlinearity in the Schr\"odinger equation gives rise to rich phenomena such as soliton formation, modulational instability, and self-organization in diverse physical systems. Motivated by recent advances in engineering nonlinear gauge…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…