Article ID Journal Published Year Pages File Type
5495986 Annals of Physics 2017 6 Pages PDF
Abstract
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.
Keywords
Related Topics
Physical Sciences and Engineering Physics and Astronomy Physics and Astronomy (General)
Authors
, ,