Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

✍ Scribed by Alessandro Erba; Cesare Pisani

• Publisher: John Wiley and Sons
• Year: 2012
• Tongue: English
• Weight: 417 KB
• Volume: 33
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.22907

✦ Synopsis

Abstract

Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab initio linear combination of atomic‐orbitals calculations performed in the frame of one‐electron self‐consistent‐field Hamiltonians. Their respective merits and drawbacks are analyzed with reference to two periodic systems with very different electronic features: the fully covalent crystalline silicon and the ionic lithium fluoride. Beyond one‐electron Hamiltonians, a post‐Hartree–Fock correction to the EMD of crystalline materials is also illustrated in the case of lithium fluoride. © 2012 Wiley Periodicals, Inc.