Rayleigh-Schrödinger Perturbation Theory in Matrix Form

Emili Besalú and Ramon Carbó-Dorca
Institute of Computational Chemistry, University of Girona, 17071 Girona, SPAIN
J. Chem. Educ., 1998, 75 (4), p 502
DOI: 10.1021/ed075p502
Publication Date (Web): April 1, 1998
History, Education, and Documentation

Abstract

Rayleigh-Schrödinger Perturbation Theory formulas for non-degenerated systems are derived and rewritten in matrix notation. It is shown how this matrix formalism leads to a simple algorithm involving elementary matrix algebra in order to compute, in a general fashion and at the same time, the whole set of successive corrections for all the eigenvectors (states) and eigenvalues (energies). Wigner's theorem is also demonstrated under this notation. Explicit formulas are given with the aim to promote their implementation into PC machines.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Computational Chemistry
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  • Received: August 03, 2009

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