Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule

Abstract

We study the potential energy surface of the ozone molecule 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 potential energy surface 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 multi-reference systems, which is in quantitative agreement with experiment.

5 page, 3 figures

References in corpus (7)

• W3 theory: robust computational thermochemistry in the kJ/mol accuracy range
• Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
• Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study
• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
• On the Sign Problem of the Fermionic Shadow Wave Function
• On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant

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