Resonating valence bond quantum Monte Carlo: Application to the ozone molecule
Azadi S, Singh R, Kühne TD (2015)
Publication Type: Journal article
Publication year: 2015
Journal
Book Volume: 115
Pages Range: 1673-1677
Journal Issue: 23
DOI: 10.1002/qua.25005
Abstract
We study the potential energy surface (PES) of the ozone molecule along the normal modes by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consists of an antisymmetrized geminal power arranged in a single determinant that is multiplied by a Jastrow correlation factor. Whereas the determinantal part incorporates static correlation effects, the augmented real-space correlation factor accounts for the dynamics electron correlation. The accuracy of this approach is demonstrated by computing the dissociation energy and PES for the ozone molecule in three vibrational states: symmetric, asymmetric, and scissoring. We find that the employed wave function provides a detailed description of rather strongly correlated multireference systems, which is in quantitative agreement with experiment, using a single determinant only.
Involved external institutions
Imperial College London / The Imperial College of Science, Technology and Medicine
United Kingdom (GB)
Johannes Gutenberg-Universität Mainz (JGU)
Germany (DE)
Universität Paderborn
Germany (DE)
United Kingdom (GB)
Johannes Gutenberg-Universität Mainz (JGU)
Germany (DE)
Universität Paderborn
Germany (DE)
How to cite
APA:
Azadi, S., Singh, R., & Kühne, T.D. (2015). Resonating valence bond quantum Monte Carlo: Application to the ozone molecule. International Journal of Quantum Chemistry, 115(23), 1673-1677. https://doi.org/10.1002/qua.25005
MLA:
Azadi, Sam, Ranber Singh, and Thomas D. Kühne. "Resonating valence bond quantum Monte Carlo: Application to the ozone molecule." International Journal of Quantum Chemistry 115.23 (2015): 1673-1677.
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