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On the energy optimization of the AGP wavefunction. The ground state of the Be atom
Author(s) -
Kurtz Henry A.,
Elander Nils,
Goscinski Osvaldo,
Sangfelt Erland
Publication year - 2009
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.560200815
Subject(s) - geminal , wave function , ground state , beryllium , atom (system on chip) , chemistry , atomic physics , function (biology) , state (computer science) , computational chemistry , physics , mathematics , algorithm , engineering , organic chemistry , evolutionary biology , stereochemistry , biology , embedded system
The theory of the antisymmetrized geminal power (AGP) function is briefly discussed and a procedure is developed for obtaining optimal AGP states. This procedure is then applied to the 1 S ground state of beryllium and the nature of the AGP function is examined. The quality of the AGP function is found to be considerably better than previously estimated.