Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
English translation of a Russian Ph.D. thesis from 1936. No original abstract, translator's abstract: The thesis consists of two chapters. In chapter I, general requirements to be imposed on any nonlinear electrodynamics and their…
Surface plasmon polaritons and phonon polaritons offer a means of surpassing the diffraction limit of conventional optics and facilitate efficient energy storage, local field enhancement, high sensitivities, benefitting from their…
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…
Waves play an essential role in many aspects of plasma science, such as plasma manipulation and diagnostics. Due to the complexity of the governing equations, approximate models are often necessary to describe wave dynamics. In this…
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…
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…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to…
The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to expand the…
In this work, we study and extend a class of semi-Lagrangian exponential methods, which combine exponential time integration techniques, suitable for integrating stiff linear terms, with a semi-Lagrangian treatment of nonlinear advection…
A variational method is used to derive a self-consistent macro-particle model for relativistic electromagnetic kinetic plasma simulations. Extending earlier work [E. G. Evstatiev and B. A. Shadwick, J. Comput. Phys., vol. 245, pp. 376-398,…
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…
Various formulations of smooth-particle hydrodynamics (SPH) have been proposed, intended to resolve certain difficulties in the treatment of fluid mixing instabilities. Most have involved changes to the algorithm which either introduce…
We investigate the feasibility of probing Bopp-Land\'e-Thomas-Podolsky generalized electrodynamics with traveling and standing wave experiments. We consider wave propagation in vacuum and in a cold and non-magnetized plasma. Dispersion…
Physics-based computational models play a key role in the study of wave propagation for structural health monitoring (SHM) and the development of improved damage detection methodologies. Due to the complex nature of guided waves, accurate…
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…
The paper considers the application of two numerical models to simulate the evolution of steep breaking waves. The first one is a Lagrangian wave model based on equations of motion of an inviscid fluid in Lagrangian coordinates. A method…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…