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The Variation Method and Correlation: A Simple Example

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J. Tortajada

Departamento de Química Física, Universidad Complutense de Madrid, Ciudad Universitaria, 28040 Madrid, Spain

J. Chem. Educ., 2003, 80 (8), p 927

DOI: 10.1021/ed080p927

Publication Date (Web): August 1, 2003

Section:

History, Education, and Documentation

Abstract

A simple two-dimensional system is used to introduce the variation method in its most general form, namely functional variation. The simplicity of the system makes it easy to apply this procedure and solve wave equations exactly, so that variational and exact solutions can be compared and energy correlation can be calculated exactly. The meaning of correlation is analyzed, and two types of correlation–exchange and intrinsic–are characterized. The influence of the correlation on calculated properties other than energy is discussed.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Feature):

Research: Science and Education

Keywords (Subject):

Quantum Chemistry

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