Related papers: Extended Lagrangian free energy molecular dynamics
The Lagrangians and dissipation functions are proposed for use in the electrodynamics of the double-negative and chiral metamaterials with finite loss. The double-negative metamaterial considered here is the wires and split rings periodic…
A simple variational Lagrangian is proposed for the time development of an arbitrary density matrix, employing the "factorization" of the density. Only the "kinetic energy" appears in the Lagrangian. The formalism applies to pure and mixed…
The aim of this work is to introduce a thermo-electromagnetic model for calculating the temperature and the power dissipated in cylindrical pieces whose geometry var\'ies with time and undergoes large deformations; the motion will be a…
We explore the properties of polynomial Lagrangians for chiral $p$-forms previously proposed by the last named author, and in particular, provide a self-contained treatment of the symmetries and equations of motion that shows a great…
Fractional equations appear in the description of the dynamics of various physical systems. For Lagrangian systems, the embedding theory developped by Cresson ["Fractional embedding of differential operators and Lagrangian systems", J.…
This thesis aims to study nonlocal Lagrangians with a finite and an infinite number of degrees of freedom. We obtain an extension of Noether's theorem and Noether's identities for such Lagrangians. We then set up a Hamiltonian formalism for…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
We study resonances of nonlinear systems of differential equations, including but not limited to the equations of motion of a particle moving in a potential. We use the calculus of variations to determine the minimal additive forcing…
In two - loop effective Lagrangian, the low - temperature expansion of the $QED_{3+1}$ with a constant magnetic field and a finite chemical potential is performed. We then calculate the total fermion density, some components of polarization…
Most approaches in Lagrangian fluid dynamics simulations proceed from the definition of particle volumes, from which discrete versions of the spatial differential operators are derived. Recently, Gallou\"et and M\'erigot [1] simultaneously…
Using the relativistic electrodynamics of continuous media formalism and main relativistic quantum field theory principles the covariant Lagrangian of electromagnetic field interaction with polarizable 1/2-spin particles have been obtained.…
We present a new method to calculate formation of cosmological structure in the Newtonian limit. The method is based on Lagrangian perturbation theory plus two key theoretical extensions. One advance involves identifying and fixing a…
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…
Particles are a widespread tool for obtaining information from fluid flows. When Eulerian data are unavailable, they may be employed to estimate flow fields or to identify coherent flow structures. Here we numerically examine the…
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…
Lagrangian relaxation has been used extensively in the design of approximation algorithms. This paper studies its strengths and limitations when applied to Partial Cover.
An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of…
Force-free magnetic fields are important in many astrophysical settings. Determining the properties of such force-free fields -- especially smoothness and stability properties -- is crucial to understanding many key phenomena in…
Equations of motions and energy-momentum density tensors are obtained for a dispersive and dissipative medium sustaining electric and magnetic polarizations, using Lagrangian formalisms. A previous work on the subject by the authors has…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…