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Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints n[sub i]≤1 and n[sub i]≥0

Aufbau derived from a unified treatment of occupation numbers in Hartree–Fock, Kohn–Sham, and natural orbital theories with the Karush–Kuhn–Tucker conditions for the inequality constraints n[sub i]≤1 and n[sub i]≥0

Giesbertz, K. J. H.; Baerends, E. J.

期刊名称The Journal of Chemical Physics
作者Giesbertz, K. J. H.; Baerends, E. J.
卷第132卷
期第19期
印刷ISSN0021-9606
文件大小422.04KB
发表时间2010
DOI10.1063/1.3426319

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