Local-scaling density-functional theory for excited states | Zendy

Toshikatsu Koga | Zendy

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Local-scaling density-functional theory for excited states

Author(s) -

Toshikatsu Koga

Publication year - 1991

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.461753

Subject(s) - wave function , hamiltonian (control theory) , excited state , scaling , ground state , electron density , density functional theory , quantum mechanics , physics , electron , orbital free density functional theory , time dependent density functional theory , atomic physics , mathematics , geometry , mathematical optimization

The local-scaling density-functional method enables us to determine the ground-state electron density directly and variationally through the generation of a parent wave function of a given density. A generalization of the method to excited states is developed by the use of a configuration-interaction-type reference wave function. From a given density which approximates the nth-state density, all the mth-state wave functions (m≤n) are generated in such a manner that they satisfy the wave function and Hamiltonian orthogonalities. The nth-state electron density is determined so as to minimize the Hamiltonian expectation value over the generated nth-state wave function. An illustrative application is presented for the 2 1S state of the helium atom, and simple electron-density functions which compare well with the near-exact density are reported

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