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Newton–Raphson optimization of the explicitly correlated Gaussian functions for the ground state of the beryllium atom
Author(s) -
Zhang Zhenghong,
Adamowicz Ludwik
Publication year - 1995
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.560540503
Subject(s) - gaussian , beryllium , ground state , atom (system on chip) , variational method , physics , statistical physics , basis (linear algebra) , state (computer science) , mathematics , quantum mechanics , computer science , algorithm , geometry , nuclear physics , embedded system
Explicitly correlated Gaussian functions have been used in variational calculations on the ground state of the beryllium atom. In such calculations on systems with more electrons, it becomes imminent and essential to develop effective strategies for optimizing the parameters involved in the basis functions. The theory of analytical first and second derivatives of the variational functional with respect to the Gaussian exponents and its computational implementation in conjunction with the Newton–Raphson optimization technique is described. Some numerical results are presented to illustrate the performance of the method. © 1995 John Wiley & Sons, Inc.