Premium
Sur la theorie quantique des equations de hartree‐fock dependant du temps. III. Déatermination d'un ensemble unique de spin orbitales
Author(s) -
Smet F.,
Groenendael A. Van
Publication year - 1985
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.560270206
Subject(s) - constraint (computer aided design) , physics , spin (aerodynamics) , mathematical physics , hartree–fock method , quantum mechanics , mathematics , thermodynamics , geometry
We modify the matricial form of the TDHF equations we suggested in an earlier article, and impose a further constraint, called unicity constraint, to the equations' solutions. Indeed, this further constraint, combined with the orthonormalization conditions already taken into account, allows the TDHF equations a form accepting only one spin‐orbital set as a solution.