Related papers: Analysis of the Time Reversible Born-Oppenheimer M…
This study investigates the efficacy of Conditional Restricted Boltzmann Machines (CRBMs) for modeling high-dimensional financial time series and detecting systemic risk regimes. We extend the classical application of static Restricted…
Restricted Boltzmann Machines (RBMs) are generative models which can learn useful representations from samples of a dataset in an unsupervised fashion. They have been widely employed as an unsupervised pre-training method in machine…
This work introduces novel unconditionally stable operator splitting methods for solving the time dependent nonlinear Poisson-Boltzmann (NPB) equation for the electrostatic analysis of solvated biomolecules. In a pseudo-transient…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
Restricted Boltzmann Machines (RBMs) are typically trained using finite-length Gibbs chains under a fixed sampling temperature. This practice implicitly assumes that the stochastic regime remains valid as the energy landscape evolves during…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…
The position-based dynamics (PBD) algorithm is a popular and versatile technique for real-time simulation of deformable bodies, but is only applicable to forces that can be expressed as linearly compliant constraints. In this work, we…
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism…
Non-time reversible phonobreathers are non-linear waves that can transport energy in coupled oscillator chains by means of a phase-torsion mechanism. In this paper, the stability properties of these structures have been considered. It has…
We propose a new approach concerning the introduction of time-irreversibility in statistical mechanics. It is based on a transition function defined in terms of path integral and verifying a time-irreversible equation. We show first how…
Machine learning simulations of open quantum dynamics often rely on recursive predictors that accumulate error. We develop a non-recursive convolutional neural networks (CNNs) that maps system parameters and a redundant time encoding…
An accelerated polynomial expansion scheme to construct the density matrix in quantum mechanical molecular dynamics simulations is proposed. The scheme is based on recursive density matrix expansions, e.g. [Phys. Rev. B. 66 (2002), p.…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Time-local generators of open quantum systems are generically divergent at long times, even though the reduced dynamics remains regular. We construct, by analytic continuation, nonperturbative dynamical maps consistent with these…
The emergence of the arrow of time in quantum many-body systems stems from the inherent tendency of Hamiltonian evolution to scramble quantum information and increase entanglement. While, in principle, one might counteract this temporal…
The out-of-time-ordered correlator (OTOC) is a powerful tool for probing quantum information scrambling, a fundamental process by which local information spreads irreversibly throughout a quantum many-body system. Experimentally measuring…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…