Virtues and potentialities of the fourier transform method for electronic structure calculations of 1-D periodic systems at the Hartree-Fock level and beyond

International Journal of Quantum Chemistry

Volumn 90, Issue 4-5, 2002, Pages 1326-1333

  Delhalle, Joseph ^a   Fripiat, Joseph G ^a   Harris, Frank E ^c,d  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF FLORIDA   (United States)

^c UNIVERSITY OF UTAH   (United States)

^d University of Utah ^*

Author keywords

Band structure; Direct space; Fourier space; Lattice summations; MP2; Polymers; Restricted Hartree Fock

Indexed keywords

ATOMS; BAND STRUCTURE; BERYLLIUM; COMPUTATION THEORY; CONVERGENCE OF NUMERICAL METHODS; ELECTRONIC STRUCTURE; FOURIER TRANSFORMS; LATTICE CONSTANTS; MATRIX ALGEBRA; POLYMERS;

LATTICE SUMMATIONS;

QUANTUM THEORY;

EID: 0037111968     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10366     Document Type: Article

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