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Avoiding orthogonality problems in the application of the alternant molecular orbital method to solids
Author(s) -
Jones R. S.,
Trickey S. B.
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.560280858
Subject(s) - orthogonality , fermi gamma ray space telescope , state (computer science) , molecular orbital , fermi gas , physics , condensed matter physics , electron , materials science , quantum mechanics , molecule , computer science , mathematics , geometry , algorithm
The application of the Alternant Molecular Orbital method to solids has been hampered both by the need to use a cubic Fermi volume as the reference system and by the belief that the AMO state is always an insulating state. We demonstrate here, however, that a simple relabeling of the AMO “occupied” and “virtual” states in an extended zone scheme allows one to use any Fermi volume for the reference state. Furthermore, the AMO state will now represent a metallic or insulating system depending on the presence of partially filled bands. We have applied the method to the interacting electron gas with BCC symmetry and find a metal‐insulator transition at approximately r s = 50.