Hybrid approach to relativistic Gaussian basis functions: Theory and applications

dc.contributor.author	Chaudhuri, R. K
dc.contributor.author	Panda, P. K
dc.contributor.author	Das, B. P
dc.date.accessioned	2008-08-19T05:26:41Z
dc.date.available	2008-08-19T05:26:41Z
dc.date.issued	1999-02
dc.identifier.citation	Physical Review A, Vol. 59, No. 2, pp. 1187 - 1196	en
dc.identifier.issn	1050 - 2947
dc.identifier.uri	http://hdl.handle.net/2248/3202
dc.description.abstract	We present a 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 theory. The computed properties are in excellent agreement with the experiment and other correlated theories	en
dc.format.extent	182087 bytes
dc.format.mimetype	application/pdf
dc.language.iso	en	en
dc.publisher	The American Physical Society	en
dc.relation.uri	http://dx.doi.org/ 10.1103/PhysRevA.59.1187	en
dc.subject	Hartree-Fock-Roothan Equations	en
dc.subject	Many-Body Perturbation Theory	en
dc.subject	Ionization Potentials	en
dc.title	Hybrid approach to relativistic Gaussian basis functions: Theory and applications	en
dc.type	Article	en