A novel proof of the DFT formula for the interatomic force field of molecular dynamics

DOI10.1016/J.AOP.2016.12.011MaRDI QIDQ2398353zbMATH OpenOpenAlexFDO

Authors S. Morante, G. C. Rossi

Publication date 16 August 2017

Published in Annals of Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1612.08885

zbMATH Keywords

atomic force fieldDFTfunctional Legendre transform

Mathematics Subject Classification ID

Molecular physics (81V55)

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.

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Cites work

• A primer in density functional theory. Lectures from the second Coimbra school on computational physics, Caramulo Mountains, Portugal, August 28 --September 1, 2001
• Density functional theory. An advanced course.
• Forces in Molecules
• Generalization of the Hellmann-Feynman theorem
• scientific article; zbMATH DE number 2131978 (Why is no real title available?)

Cited in

(2)

• Pulay forces in density functional theory for periodic and molecular systems
• A new proof of the analyticity of the electronic density of molecules

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