Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry

In: Computing and Informatics, vol. 31, no. 3

G. Mazur - M. Makowski - J. Sumera - K. Kowalczyk

Details:

Year, pages: 2012, 665 - 673

Keywords:

Computational chemistry, MP2, Laplace transform, linear scaling

About article:

Wavefunction-less, density matrix-based approach to computational quantum chemistry is briefly discussed. Implementation of second-order M oller-Plesset Perturbation Method energy and dipole moment calculations within the new paradigm is presented. Efficiency and reliability of the method is analyzed.

How to cite:

ISO 690:

Mazur, G., Makowski, M., Sumera, J., Kowalczyk, K. 2012. Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry. In Computing and Informatics, vol. 31, no.3, pp. 665-673. 1335-9150.

APA:

Mazur, G., Makowski, M., Sumera, J., Kowalczyk, K. (2012). Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry. Computing and Informatics, 31(3), 665-673. 1335-9150.