UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK

Química Nova

关键词: Hartree equations;    Hartree-Fock equations;    electronic structure;    alternative demonstration;   

DOI  :  10.5935/0100-4042.20150083

来源: DOAJ

【 摘 要 】

AbstractAlternative considerably simpler ways of obtaining the Hartree and Hartree-Fock equations are presented. These alternatives do not replace the formal demonstrations, which should be introduced in undergraduate or graduate courses according to the required level of student training. However, the use of the present approaches allows a student-friendlier introduction of the basic principles of electronic structure calculations as a prior teaching resource to the formal demonstrations. General implications and comparisons between the Hartree and Hartree-Fock energies are discussed.

【 授权许可】

Unknown