Related papers: Wavefunction extended Lagrangian Born-Oppenheimer …
This paper summarizes the motivations and results obtained so far in the frame of a particular non-linearization of Classical Electrodynamics, which was called Extended Electrodynamics. The main purpose pursued with this non-linear…
A new scaling law model for propagation of optical beams through atmospheric turbulence is presented and compared to a common scalar stochastic waveoptics technique. This methodology tracks the evolution of the important beam wavefront and…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Transformation equations for physical quantities that characterize plane electromagnetic wave propagation in transparent optical media are presented. The Doppler effect, and measurements performed by an observer moving with the wave are…
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear…
Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sham (KS) equations, that requires an iterative procedure that…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
To model momentum exchange in nonlinear wave-particle interaction, as in amplification devices like traveling-wave tubes, we use an $N$-body self-consistent hamiltonian description based on Kuznetsov's discrete model, and we provide new…
Propagation of elastic waves in damaged media (concrete, rocks) is studied theoretically and numerically. Such materials exhibit a nonlinear behavior, with long-time softening and recovery processes (slow dynamics). A constitutive model…
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 present the first method to directly use a learned continuous Lagrangian to forecast the dynamics of systems governed by partial differential equations, exploiting the inherent conservative structure to achieve stable long-range…
We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…
For propagation of surface shallow-water waves on irrotational flows, we derive a new two-component system. The system is obtained by a variational approach in the Lagrangian formalism. The system has a non-canonical Hamiltonian…
A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…
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,…
We study collective processes for an electron beam propagating through a background plasma using simulations and analytical theory. A new regime where the instability of a Langmuir wave packet can grow locally much faster than ion frequency…
Of particular interest for radio and hard X-ray diagnostics of accelerated electrons during solar flares is the understanding of the basic non-linear mechanisms regulating the relaxation of electron beams propagating in turbulent plasmas.…
This paper is devoted to the semiclassical magnetic Laplacian. Until now WKB expansions for the eigenfunctions were only established in presence of a non-zero electric potential. Here we tackle the pure magnetic case. Thanks to…
The evolution of adiabatic waves with autoresonant trapped particles is described within the Lagrangian model developed in Paper I, under the assumption that the action distribution of these particles is conserved, and, in particular, that…
We develop a Born-Oppenheimer type formalism for the description of quantum thermal transport along hybrid nanoscale objects. Our formalism is suitable for treating heat transfer in the off-resonant regime, where e.g., the relevant…