Issue 21, 2012

Thermodynamic limit of the energy density in a crystal

Abstract

A pedagogical, semi-rigorous proof is presented for the existence of the thermodynamic (infinite-volume) limit of the energy per volume for an electrically neutral, metallic or nonmetallic crystal. The proof is based on the demonstration of the same for individual energy components, namely, the kinetic, Coulomb, and exchange contributions to the Hartree–Fock energy as well as the correlation contribution obtained by many-body perturbation or coupled-cluster theory.

Graphical abstract: Thermodynamic limit of the energy density in a crystal

Article information

Article type
Paper
Submitted
11 Dec 2011
Accepted
13 Feb 2012
First published
14 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 7800-7808

Thermodynamic limit of the energy density in a crystal

S. Hirata and Y. Ohnishi, Phys. Chem. Chem. Phys., 2012, 14, 7800 DOI: 10.1039/C2CP23958B

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