The Configuration Interaction Method in the Second Quantization Representation

Abstract

The mathematical apparatus of the second quantization is applied to the configuration interaction method. The configurations are treated as a system of particles and holes against the vacuum state built by the closed shell of the ground configuration. Expressions for the operators of the basic physical quantities are derived using the hole formalism generalized on an arbitrary orthonormal system of orbitals. Rules for obtaining the result of application of the operator 82 in the second quantization are formulated. An application of Wick\u27s theorems for calculation of the matrix elements over configurations leads to a simple logical scheme of the configuration interaction method which is valid for configurations of an arbitrary complexity and can be easily programed for a computer

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