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Configuration interaction wave functions: a seniority number approach.

Diego R Alcoba¹, Alicia Torre², Luis Lain²

¹Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires, Argentina.

The Journal of Chemical Physics

|June 23, 2014

Summary

This study explores configuration interaction using seniority numbers for N-electron systems. Minimizing the seniority number operator in molecular orbitals improves energy calculations, approaching full configuration interaction accuracy.

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Area of Science:

Quantum Chemistry
Computational Physics
Atomic and Molecular Physics

Background:

Configuration interaction (CI) is a quantum chemistry method for calculating electronic structure.
Seniority number classification offers a way to reduce the complexity of CI calculations.
Accurate calculation of correlation energies is crucial for understanding molecular properties.

Purpose of the Study:

To investigate the effectiveness of seniority-based configuration interaction.
To analyze the impact of different molecular orbital bases on CI calculations.
To determine the optimal molecular orbital basis for seniority-based CI.

Main Methods:

Projecting the N-electron Hamiltonian onto Slater determinants classified by seniority number.
Calculating correlation energies for various molecular orbital bases (canonical, natural, seniority-optimized).
Analyzing spin features and matrix sizes for different spin symmetries.

Main Results:

The seniority-optimized molecular orbital basis yields energy values closer to full CI.
This basis demonstrates efficiency in handling N-electron systems with various spin symmetries.
Seniority-based CI with optimized orbitals reduces computational cost while maintaining accuracy.

Conclusions:

Minimizing the expectation value of the seniority number operator is an efficient strategy for basis selection in CI.
Seniority-based configuration interaction provides a computationally feasible approach for accurate electronic structure calculations.
The findings offer a pathway to more efficient and accurate quantum chemical computations.