dorsal/arxiv
View SchemaA New Approach To Relativistic Gaussian Basis Functions: Theory And Applications
| Authors | Rajat K. Chaudhuri, Prafulla K. Panda, B. P. Das |
|---|---|
| Categories | |
| ArXiv ID | physics/9809007 |
| URL | https://arxiv.org/abs/physics/9809007 |
| DOI | 10.1103/PhysRevA.59.1187 |
Abstract
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the computational costs in the evaluation of two-electron radial integrals. The orbitals generated by this method are employed to compute the ionization potentials, excitation energies and oscillator strengths of alkali-metal atoms and elements of group IIIA through second order many-body perturbation theor and other correlated theories.
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"abstract": "We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan\nequations where the one- and two-electron radial integrals are evaluated\nnumerically by defining the basis functions on a grid. This procedure reduces\nthe computational costs in the evaluation of two-electron radial integrals. The\norbitals generated by this method are employed to compute the ionization\npotentials, excitation energies and oscillator strengths of alkali-metal atoms\nand elements of group IIIA through second order many-body perturbation theor\nand other correlated theories.",
"arxiv_id": "physics/9809007",
"authors": [
"Rajat K. Chaudhuri",
"Prafulla K. Panda",
"B. P. Das"
],
"categories": [
"physics.atom-ph",
"nucl-th"
],
"doi": "10.1103/PhysRevA.59.1187",
"title": "A New Approach To Relativistic Gaussian Basis Functions: Theory And Applications",
"url": "https://arxiv.org/abs/physics/9809007"
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