Related papers: Next generation extended Lagrangian first principl…
In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and…
This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…
By one of the most fundamental principles in physics, a dynamical system will exhibit those motions which extremise an action functional. This leads to the formation of the Euler-Lagrange equations, which serve as a model of how the system…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
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…
We present a consistent high-order staggered Lagrangian hydrodynamics framework designed to reconcile an underlying disparity in existing curvilinear formulations: the mismatch between quadrature-based "strong" mass conservation and the…
In this paper, we present a Lagrangian formalism for nonequilibrium thermodynamics. This formalism is an extension of the Hamilton principle in classical mechanics that allows the inclusion of irreversible phenomena in both discrete and…
Fourier acceleration has been successfully applied to the simulation of lattice field theories for more than a decade. In this paper, we extend the method to the dynamics of discrete particles moving in continuum. Although our method is…
This work develops a procedure to find classes of Lagrangian densities that describe generalizations of the Abelian Maxwell-Higgs, the Chern-Simons-Higgs and the Maxwell-Chern-Simons-Higgs models. The investigation focuses on the…
In our previous article Phys. Rev. Lett. 127 (2021) 271601, we announced a novel 'democratic' Lagrangian formulation of general nonlinear electrodynamics in four dimensions that features electric and magnetic potentials on equal footing.…
This work presents a nonintrusive physics-preserving method to learn reduced-order models (ROMs) of Lagrangian systems, which includes nonlinear wave equations. Existing intrusive projection-based model reduction approaches construct…
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…
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…
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD) that is based on the Kohn-Sham density functional theory.…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
A new Lagrangian particle method for solving Euler equations for compressible inviscid fluid or gas flows is proposed. Similar to smoothed particle hydrodynamics (SPH), the method represents fluid cells with Lagrangian particles and is…
There are two main strategies for improving the projection-based reduced order model (ROM) accuracy: (i) improving the ROM, i.e., adding new terms to the standard ROM; and (ii) improving the ROM basis, i.e., constructing ROM bases that…
We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact…
This paper presents a novel Koopman operator formulation for Euler Lagrangian dynamics that employs an implicit generalized momentum-based state space representation, which decouples a known linear actuation channel from state dependent…
A new fully kinetic system is proposed for modeling collisionless magnetic reconnection. The formulation relies on fundamental principles in Lagrangian dynamics, in which the inertia of the electron mean flow is neglected in the expression…