6533b851fe1ef96bd12a9ab8
RESEARCH PRODUCT
Resonating valence bond quantum Monte Carlo: Application to the ozone molecule
Sam AzadiRanber SinghRanber SinghThomas D. Kühnesubject
Chemical Physics (physics.chem-ph)PhysicsQuantum PhysicsStrongly Correlated Electrons (cond-mat.str-el)Electronic correlationGeminalQuantum Monte CarloFOS: Physical sciencesComputational Physics (physics.comp-ph)Condensed Matter PhysicsBond-dissociation energyMolecular physicsAtomic and Molecular Physics and OpticsCondensed Matter - Strongly Correlated ElectronsPhysics - Chemical PhysicsScissoringPotential energy surfaceValence bond theoryPhysics::Chemical PhysicsPhysical and Theoretical ChemistryQuantum Physics (quant-ph)Wave functionPhysics - Computational Physicsdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-02-24 | International Journal of Quantum Chemistry |