Related papers: Generalized Extended Lagrangian Born-Oppenheimer M…
The non-linear dynamics of irrotational dust in General Relativity is studied in synchronous and comoving coordinates. All the equations are written in terms of the metric tensor of spatial sections orthogonal to the flow, which allows an…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
In this paper, we show how to study the evolution of a system, given imprecise knowledge about the state of the system and the dynamics laws. Our approach is based on Fuzzy Set Theory, and it will be shown that the \emph{Fuzzy Dynamics} of…
We discuss the development and implementation of a constant temperature (NVT) molecular dynamics scheme that combines the Nos\'e-Hoover chain thermostat with the extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme, using a…
We formulate equations of motion and conservation laws for a quantum many-body system in a co-moving Lagrangian reference frame. It is shown that generalized inertia forces in the co-moving frame are described by Green's deformation tensor…
The molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive the lattice Boltzmann method by taking a Boltzmann average…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We present equations of motion for charged particles using balanced equations, and without introducing explicitly divergent quantities. This derivation contains as particular cases some well known equations of motion, as the Lorentz-Dirac…
The Lagrangian formulation for the irrotational wave motion is straightforward and follows from a Lagrangian functional which is the difference between the kinetic and the potential energy of the system. In the case of fluid with constant…
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab-initio simulations. Depending on the system a gain in efficiency of one to two orders of…
In recent work [Coretti et al., The Journal of Chemical Physics, 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving…
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
A conventional derivation of motion equations in mechanics and field equations in field theory is based on the principle of least action with a proper Lagrangian. With a time-independent Lagrangian, a function of coordinates and velocities…
The Bohr Hamiltonian describing the collective motion of atomic nuclei is modified by allowing the mass to depend on the nuclear deformation. Exact analytical expressions are derived for spectra and wave functions in the case of a…
We construct Hamiltonian dynamics of the generalized spherically symmetric gravitational model in extended phase space. We start from the Faddeev - Popov effective action with gauge-fixing and ghost terms, making use of gauge conditions in…
In this paper we present the time-dependent generalization of an 'ordinary' autonomous human musculo-skeletal biomechanics. We start with the configuration manifold of human body, given as a set of its all active degrees of freedom (DOF).…
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…