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Density matrix force‐balance equation applied to He, Be, and Ne atoms and to almost‐spherical methane‐like molecules
Author(s) -
Howard I. A.,
March N. H.,
Bartha F.,
Ray A. K.,
Zhang M.L.
Publication year - 2003
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.10815
Subject(s) - density matrix , atoms in molecules , atom (system on chip) , balance equation , atomic physics , physics , quantum , electron , balance (ability) , molecule , chemistry , methane , density functional theory , force balance , quantum mechanics , mathematics , medicine , statistics , markov model , organic chemistry , computer science , markov chain , mechanics , physical medicine and rehabilitation , embedded system
Abstract Holas and March (Phys Rev A 1995, 51, 2040) expressed the force −∇V xc (r) associated with the exchange correlation potential V xc (r) of density functional theory in terms of low‐order density matrices. Their result utilizes a many‐electron force balance equation for −∇V ext (r), where V ext (r) denotes the external potential. Here, insight is sought into this force‐balance equation by using both Hartree–Fock results and correlated electron calculations. Examples of two‐electron systems, including the exactly solvable model Hookean atom, are first set out, followed by treatments of the Be and Ne atoms. As a final, molecular, example, methane‐like systems are also more briefly studied, but now restricted solely to the Hartree–Fock level of approximation. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004