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Fourier space for accurate ab initio RHF band structure calculations on chainlike systems
Author(s) -
Flamant I.,
Fripiat J. G.,
Delhalle J.
Publication year - 1996
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/(sici)1097-461x(1996)60:7<1487::aid-qua30>3.0.co;2-z
Subject(s) - ab initio , fourier transform , lattice (music) , representation (politics) , space (punctuation) , lithium (medication) , basis (linear algebra) , molecule , basis set , ab initio quantum chemistry methods , computational chemistry , chemistry , physics , atomic physics , quantum mechanics , mathematics , computer science , geometry , medicine , politics , political science , acoustics , law , endocrinology , operating system
Minimal basis‐set (STO‐3G) direct and Fourier space restricted Hartree‐Fock (RHF) calculations on the infinite regular (metallic) and alternating chains of lithium molecules, (‐Li 2 ‐) x , are reported to illustrate two advantages of the Fourier representation method: accurate calculation of all lattice summations and faithful reproduction of the genuine features of the RHF approach for metallic cases. © 1996 John Wiley & Sons, Inc.