Related papers: Generalized Extended Lagrangian Born-Oppenheimer M…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
New, gauge-independent, second-order Lagrangian for the motion of classical, charged test particles is proposed. It differs from the standard, gauge-dependent, first order Lagrangian by boundary terms only. A new method of deriving…
A Lagrangian formulation is constructed for particle interpretations of quantum mechanics, a well-known example of such an interpretation being the Bohm model. The advantages of such a description are that the equations for particle motion,…
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…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…
In the one-dimensional stationary case, we construct a mechanical Lagrangian describing the quantum motion of a non-relativistic spinless system. This Lagrangian is written as a difference between a function $T$, which represents the…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
Microscopic theory of Brownian motion of a particle of mass $M$ in a bath of molecules of mass $m\ll M$ is considered beyond lowest order in the mass ratio $m/M$. The corresponding Langevin equation contains nonlinear corrections to the…
A four-dimensional differential Euler-Lagrange equation for continuously distributed materials is derived based on the principle of least action, and instead of Lagrangian, this equation contains the Lagrangian density. This makes it…
The studies of the generalized Einstein Lagrangian densities without torsion are extended to those of the more generalized Lagrangian densities with torsion. The properties of the more generalized Lagrangian densities are studied…
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…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
We present a macroscopic theory of electroencephalogram (EEG) dynamics based on the laws of motion that govern atomic and molecular motion. The theory is an application of Zwanzig-Mori projection operators. The result is a simple equation…
Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is…
We construct the Lagrangian formulation of a micro-structured spinning, dilating and shearing (deformable) test body, moving in arbitrary non-Riemannian backgrounds possessing all geometrical entities of curvature, torsion and…
Equations of motion for a general relativistic post-Newtonian Lagrangian approach mainly refer to acceleration equations, i.e. differential equations of velocities. They are directly from the Euler-Lagrangian equations, and usually have…
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…
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…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…
The Brownian motion of a particle immersed in a medium of charged particles is considered when the system is placed in magnetic or electric fields. Coming from the Zwanzig-Caldeira-Legget particle-bath model, we modify it so that not only…