A Tour of the Foundations of
Computational Chemistry and Material Science
Lecture 1: ab initio Methods



Matrix Elements Between Determinantal Wave Fuctions

Consider first the one particle operator of the N-particle system, e.g.

equation112

and the matrix element of tex2html_wrap_inline985 becomes,

equation117

Secondly, consider the two-particle operator, e.g. the interaction between particles,

equation121

and the matrix element is written as,

equation130



Author: Dr. Warren Perger and Ken Flurchick