Abstract
In recent years, it has become possible to compute strongly orthogonal geminals for several smaller systems and to investigate the effectiveness of the conventional separated pair theory. The results are compared with those obtained by other many-electron theories and the sources of the main deficiencies are pointed out. Extensions of the separated pair theory using the optimized orbitals of the single antisymmetrized geminal product wave function are also discussed.
Резюме
В последние годы стало возможным определить строго ортогональные геминалы для некоторых малых систем и исследовать эффективность конвенциональной разделенной парной теории. Результаты сравниваются с полученными путем применения других многоэлектронных теорий. Обращается внимание на источники главных недостатков. Рассматривается дальнейшее расширение разделенной парной теории, применяющей оптимизированные орбитали волновой функции просто антисимметризированного геминального произведения.
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Dedicated to Prof.P. Gombás on his 60th birthday. The author wishes to express his thanks to ProfessorP. Gombás for continuously encouraging and supporting research concerning many-electron problems.
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Kapuy, E. Developments in the separated pair theory. Acta Physica 27, 179–189 (1969). https://doi.org/10.1007/BF03156742
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DOI: https://doi.org/10.1007/BF03156742