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Complementary version of fermion coupled coherent states method and gram–schmidt algorithm: Theory and applications for electronic states of H 2 and H 2 +
Author(s) -
Eidi Mohammadreza,
Vafaee Mohsen,
Rooein Mitra
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25133
Subject(s) - orthogonalization , antisymmetric relation , coherent states , state (computer science) , excited state , consistency (knowledge bases) , fermion , electronic systems , physics , quantum mechanics , algorithm , statistical physics , mathematics , mathematical physics , engineering , discrete mathematics , electronic engineering , quantum
In our previous report, we introduced a new version of Fermion coupled coherent states method (FCCS) which was especially suited for simulating the first symmetric spatial electronic state of two‐electron systems. In this manuscript, we report a complementary version for FCCS method to simulate both of the first symmetric and antisymmetric spatial electronic states of two‐electron systems. Moreover, the Gram–Schmidt orthogonalization process is employed to reach the excited states of the system. We apply this FCCS method and the original coupled coherent state method to simulate the energy of different electronic states ofH 2andH 2 + , respectively. The results for the energy of computed electronic states ofH 2andH 2 +show a pretty good consistency with the exact values. © 2017 Wiley Periodicals, Inc.