Abstract
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.
Keywords
Cite this article
@article{cai-110161,
author = {Grzegorz Mazur and Marcin Makowski and Jakub Sumera and Krzysztof Kowalczyk},
title = {Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry},
journal = {Computing and Informatics},
volume = {31},
number = {3},
pages = {665--673},
year = {2012},
issn = {1335-9150},
url = {https://cai.type.sk/content/2012/3/efficient-energy-and-electrostatic-properties-calculations-at-the-mp2-theory-level-a-case-study-of-density-matrix-based-computational-quantum-chemistry/}
}
TY - JOUR AU - Grzegorz Mazur AU - Marcin Makowski AU - Jakub Sumera AU - Krzysztof Kowalczyk TI - Efficient Energy and Electrostatic Properties Calculations at the MP2 Theory Level: A Case Study of Density Matrix-Based Computational Quantum Chemistry JO - Computing and Informatics VL - 31 IS - 3 SP - 665 EP - 673 PY - 2012 SN - 1335-9150 UR - https://cai.type.sk/content/2012/3/efficient-energy-and-electrostatic-properties-calculations-at-the-mp2-theory-level-a-case-study-of-density-matrix-based-computational-quantum-chemistry/ KW - Computational chemistry KW - MP2 KW - Laplace transform KW - linear scaling ER -
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. https://cai.type.sk/content/2012/3/efficient-energy-and-electrostatic-properties-calculations-at-the-mp2-theory-level-a-case-study-of-density-matrix-based-computational-quantum-chemistry/