Premium
Nonlinear Roothaan's equations
Author(s) -
Marañón Julio
Publication year - 1993
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.560480302
Subject(s) - hamiltonian (control theory) , gaussian , hartree–fock method , nonlinear system , electronic structure , quantum mechanics , statistical physics , ground state , ising model , physics , lattice (music) , quantum , mathematical physics , mathematics , mathematical optimization , acoustics
In the regime of the molecular‐orbital theory, a new approach beyond of the Hartree–Fock approximations is proposed. By an appropriate introduction of the quantum fluctuation into the molecular electronic ground state, the Hartree–Fock equations plus Gaussian fluctuation are obtained. Basically, the procedure proposed consists of an adequate utilization of the Gaussian approximation of the Ising model on a lattice (K.G. Wilson et al., Phys. Rep. C 12 , 76 (1974)). It leads to an effective nonlinear Hamiltonian for the molecule for studying nonlinear problems in the molecular electronic structure. © 1993 John Wiley & Sons, Inc.