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A novel approach for calculating correlation energy based on the two‐electron density matrix formalism
Author(s) -
Bálint Imre,
Dezső Gergely,
Gyémánt Iván
Publication year - 2001
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.1304
Subject(s) - density matrix , formalism (music) , wave function , computation , quantum mechanics , matrix (chemical analysis) , electron , physics , electron density , statistical physics , quantum , chemistry , mathematics , algorithm , art , musical , chromatography , visual arts
The two‐particle density matrix contains all information which is “readable” by one‐ and two‐particle operators. This work discusses the building of a two‐electron density matrix, which is perfectly N ‐representable by construction. The 2‐matrix of a pure quantum state is obtained without the intermediate determination of the wave function. The procedure is illustrated by computations on atomic and small molecular systems. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 32–38, 2001
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