Related papers: Next generation extended Lagrangian first principl…
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…
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer Molecular Dynamics simulations. The method…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
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…
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delocalization, and tunneling. Herein, we…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
The dynamics of Lagrangian particles in turbulence play a crucial role in mixing, transport, and dispersion in complex flows. Their trajectories exhibit highly non-trivial statistical behavior, motivating the development of surrogate models…
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article,…
We present a numerical framework for modeling extended hyperelastic bodies based on a Lagrangian formulation of general relativistic elasticity theory. We use finite element methods to discretize the body, then use the semi--discrete action…
The incorporation of appropriate inductive bias plays a critical role in learning dynamics from data. A growing body of work has been exploring ways to enforce energy conservation in the learned dynamics by encoding Lagrangian or…
Mixed quantum-classical models have been proposed in several contexts to overcome the computational challenges of fully quantum approaches. However, current models typically suffer from long-standing consistency issues, and, in some cases,…
We study the classical electrodynamics of extended bodies. Currently, there is no self-consistent dynamical theory of such bodies in the literature. Electromagnetic energy-momentum is not conserved in the presence of charge and some…
An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of…
Designing effective reduced-order models (ROMs) for parametrized transport-dominated problems remains challenging because of the well-known Kolmogorov barrier. Autoencoder-based nonlinear ROMs have been developed to improve the compression…
Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagation of the one-particle density matrix and a modified…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We propose an extended structural dynamics framework that enriches classical mechanics by treating particle orientation and internal structure as fundamental phase-space coordinates. This extension preserves Hamiltonian structure and…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
Previous work in the literature has studied the Hamiltonian structure of an R-squared model of gravity with torsion in a closed Friedmann-Robertson-Walker universe. Within the framework of Dirac's theory, torsion is found to lead to a…
In this work we present a novel structure-preserving scheme for the discretization of the Godunov-Peshkov-Romenski (GPR) model of continuum mechanics written in Lagrangian form. This model admits an extra conservation law for the total…