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On the hartree‐fock limit for metallic hydrogen with plane wave basis
Author(s) -
Oddershede Jens,
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.560080847
Subject(s) - brillouin zone , plane wave , hartree–fock method , basis (linear algebra) , fermi surface , physics , wave function , plane (geometry) , basis function , atomic physics , electronic band structure , quantum mechanics , chemistry , electron , geometry , mathematics
Preliminary results of rigorous Hartree‐Fock (HF) calculations, with plane waves as basis functions, for simple‐cubic metallic hydrogen are presented. Fourier transform techniques developed earlier for an atomic‐orbital basis have been employed. Total energies, lattice spacings, and Fermi energies for up to 27 plane waves are given. The Fermi surface touches the Brillouin zone boundary. It is argued that the 27 plane wave results are close to the HF limit. The band‐structure part of the total energy is found to be essentially the same as that obtained by Hammerberg and Ashcroft using perturbative methods.