Configuration interaction in the second quantization representation: basics with applications up to full CI
DOI:
https://doi.org/10.15587/2313-8416.2014.28948Keywords:
second quantization, configuration interaction, Wick theorems, quantum chemistry, full CI, benzyl radical, electron density, spin densityAbstract
Mathematical formalism of the second quantization is applied to the configuration interaction (CI) method in quantum chemistry. Application of the Wick’s theorems for calculation of the matrix elements over configurations leads to a simple logical scheme which is valid for configurations of an arbitrary complexity and can be easily programmed.
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