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“Exact” hartree‐fock results for atomic hydrogen crystals
Author(s) -
Harris Frank E.,
Kumar Lalit,
Monkhorst Hendrik J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050860
Subject(s) - cubic crystal system , hartree–fock method , homogeneous space , crystal (programming language) , wave function , atom (system on chip) , hydrogen atom , atomic physics , hydrogen , physics , simple (philosophy) , molecular physics , quantum mechanics , chemistry , condensed matter physics , geometry , group (periodic table) , mathematics , philosophy , epistemology , computer science , embedded system , programming language
Abstract A method which makes no approximations as to the exchange energy is used to calculate Hartree–Fock wave functions and energies for atomic hydrogen crystals of simple cubic, body‐centered cubic, and face–centered cubic symmetries. For all three crystal symmetries the Fermi surface is found to be essentially spherical, but the wave functions are locally very atom‐like. Equilibrium nearest‐neighbor distances are in reasonable agreement with those obtained by previous investigators.