A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics

Autor:	Morante, Silvia, Rossi, Giancarlo
Rok vydání:	2016
Předmět:	Condensed Matter - Soft Condensed Matter Physics - Chemical Physics Physics - Computational Physics
Zdroj:	Annals of Physics 2016
Druh dokumentu:	Working Paper
DOI:	10.1016/j.aop.2016.12.011
Popis:	We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg-Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann-Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force. Comment: 8 pages, no figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1612.08885 Zobrazit plný text záznamu View this record from Arxiv