Related papers: Generalized Extended Lagrangian Born-Oppenheimer M…
Dendronized polymers consist of an elastic backbone with a set of iterated branch structures (dendrimers)attached at every base point of the backbone. The conformations of such molecules depend on the elastic deformation of the backbone and…
While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…
The goal of this contribution is to introduce the Hamiltonian formalism of theoretical mechanics for analysing motion in generic linear and non-linear dynamical systems, including particle accelerators. This framework allows the derivation…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
A connection between linearized Gauss-Bonnet gravity and classical electrodynamics is found by developing a procedure which can be used to derive completely gauge invariant models. The procedure involves building the most general Lagrangian…
In this paper, we review two related aspects of field theory: the modeling of the fields by means of exterior algebra and calculus, and the derivation of the field dynamics, i.e., the Euler-Lagrange equations, by means of the stationary…
A procedure for removing explicit orbital dependence from meta-generalized-gradient approximation (mGGA) exchange-correlation functionals by converting them into Laplacian-dependent functionals recently was developed by us and shown to be…
We consider an extended theory of gravity with Lagrangian $\mathcal{L} = f(R,{\bf T}^{(n)})$, with ${\bf T}^{(n)}$ being a $2n$-th order invariant made of contractions of the energy-momentum tensor. When $n=1$ this theory reduces to…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
The equations of motion for the variance of strictly one-dimensional or two-dimensional non-relativistic fireballs are derived, from the hydrodynamic equations for an ideal, structureless Boltzmann gas. For this purpose a Gaussian number…
A variant of the usual Lagrangian scheme is developed which describes both the equations of motion and the variational equations of a system. The required (prolonged) Lagrangian is defined in an extended configuration space comprising both…
We generalize the $f(R)$ type gravity models by assuming that the gravitational Lagrangian is given by an arbitrary function of the Ricci scalar $R$ and of the matter Lagrangian $L_m$. We obtain the gravitational field equations in the…
Euler-Lagrange equations and variational integrators are developed for Lagrangian mechanical systems evolving on a product of two-spheres. The geometric structure of a product of two-spheres is carefully considered in order to obtain global…
By one of the most fundamental principles in physics, a dynamical system will exhibit those motions which extremise an action functional. This leads to the formation of the Euler-Lagrange equations, which serve as a model of how the system…
A general approach is presented to describing nonlinear classical Maxwell electrodynamics with conformal symmetry. We introduce generalized nonlinear constitutive equations, expressed in terms of constitutive tensors dependent on…
Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…
The global rotational degrees of freedom in the Schr\"{o}dinger equation for an $N$-body system are completely separated from the internal ones. After removing the motion of center of mass, we find a complete set of $(2\ell+1)$ independent…
In the previous paper (hep-th/9712161) it was shown that the nonlinear Born-Infeld field equations supplemented by the "dynamical condition" (certain boundary condition for the field along the particle's trajectory) define perfectly…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
In this paper, we study the bulk motion of a classical extended charge in flat spacetime. A formalism developed by W. G. Dixon is used to determine how the details of such a particle's internal structure influence its equations of motion.…