Related papers: Generalized Extended Lagrangian Born-Oppenheimer M…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
Complexified Lienard-Wiechert potentials simplify the mathematics of Kerr-Newman particles. Here we constrain them by fiat to move along Bohmian trajectories to see if anything interesting occurs, as their equations of motion are not known.…
In the extended Lagrange formalism of classical point dynamics, the system's dynamics is parametrized along a system evolution parameter $s$, and the physical time $t$ is treated as a \emph{dependent} variable $t(s)$ on equal footing with…
In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
With this paper, a consistent and comprehensive treatise on the foundations of the extended Hamilton-Lagrange formalism will be presented. In this formalism, the system's dynamics is parametrized along a system evolution parameter $s$, and…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
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…
We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…
The present paper derives the post-Newtonian Lagrangian of translational motion of N arbitrary-structured bodies with all mass and spin multipoles in a scalar-tensor theory of gravity. The multipoles depend on time and evolve in accordance…
We present a new formalism which allows to derive the general Lagrangian dynamical equations for the motion of gravitating particles in a non--flat Friedmann universe with arbitrary density parameter $\Omega$ and no cosmological constant.…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
We consider the Regge-Teitelboim model for a relativistic extended object embedded in a fixed background Minkowski spacetime, in which the dynamics is determined by an action proportional to the integral of the scalar curvature of the…
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,…
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 work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Optical micro-manipulation techniques has evolved into powerful tools to efficiently steer the motion of microscopical particles on periodic and quasi-periodic potentials, driven by the external electromagnetic field. Here, the dynamics of…
The individual motion of a colloidal particle is described by an overdamped Langevin equation. When rotational degrees of freedom are relevant, these are described by a corresponding Langevin process. Our purpose is to show that the…
Motivated by subdiffusive motion of bio-molecules observed in living cells we study the stochastic properties of a non-Brownian particle whose motion is governed by either fractional Brownian motion or the fractional Langevin equation and…