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Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations
Author(s) -
Erba Alessandro,
Pisani Cesare
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.22907
Subject(s) - cubic harmonic , atomic orbital , ab initio , ionic bonding , lithium (medication) , linear combination of atomic orbitals , ab initio quantum chemistry methods , electronic structure , atomic physics , electron , electron configuration , chemistry , computational chemistry , molecular physics , ion , physics , quantum mechanics , molecule , medicine , endocrinology
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.