Related papers: Stochastic and deterministic molecular dynamics de…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
A thermodynamic system is driven into a nonequilibrium condition when a time-dependent force or a nonconservative force represented by a protocol $\lambda(t)$ is applied. Such a system is time irreversible in the sense that the motion under…
In this paper we shall re-visit the well-known Schr\"odinger and Lindblad dynamics of quantum mechanics. However, these equations may be realized as the consequence of a more general, underlying dynamical process. In both cases we shall see…
This paper is concerned with a class of multivariable stochastic Hamiltonian systems whose generalised position is related by an ordinary differential equation to the momentum governed by an Ito stochastic differential equation. The latter…
We treat several key stochastic equations for non-Markovian open quantum system dynamics and present a formalism for finding solutions to them via canonical perturbation theory, without making the Born-Markov or rotating wave approximations…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
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…
We study a generalization of the Brownian bridge as a stochastic process that models the position and velocity of inertial particles between the two end-points of a time interval. The particles experience random acceleration and are assumed…
Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined…
A prominent tool to study the dynamics of open quantum systems is the reduced density matrix. Yet, approaching open quantum systems by means of state vectors has well known computational advantages. In this respect, the physical meaning of…
By starting from the stochastic Schr\"odinger equation and quantum trajectory theory, we introduce memory effects by considering stochastic adapted coefficients. As an example of a natural non-Markovian extension of the theory of white…
This paper's aim is threefold. First, using Feynman's path approach to the derivation of theclassical Schr{\"o}dinger's equation in [6] and by introducing a slight path (or wave) dependency ofthe action, we derive a new class of equations…
In this work, we refine the Bohr model of the hydrogen atom by describing the motion of the electron through a single real-valued stochastic process, effectively realizing Brownian motion under the Born rule. Our approach derives the…
The scaling functions of single-time and two-time correlators in systems undergoing non-equilibrium critical dynamics with dynamical exponent ${z}=2$ are predicted from a new time-dependent non-equilibrium representation of the…
We present a survey on the results on a particular coagulation-fragmentation model given by the Becker-D\"oring equations. For both the deterministic and stochastic versions, we include well-posedness, long-time behavior, convergence rate…
The classical Hamiltonian system of time-dependent harmonic oscillator driven by the arbitrary external time-dependent force is considered. Exact analytical solution of the corresponding equations of motion is constructed in the framework…
We study classical Hamiltonian systems in which the intrinsic proper time evolution parameter is related through a probability distribution to the physical time, which is assumed to be discrete. - This is motivated by the ``timeless''…
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…
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…
We propose a non-perturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schr\"odinger equation. Akin an actual…