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Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings

Azadi, S; Kuehne, TD; (2018) Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings. Physical Review B , 97 (20) , Article 205428. 10.1103/PhysRevB.97.205428. Green open access

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Abstract

The magnitude of finite-size effects and Coulomb interactions in quantum Monte Carlo simulations of van der Waals interactions between weakly bonded benzene molecules are investigated. To that extent, two trial wave functions of the Slater-Jastrow and Backflow-Slater-Jastrow types are employed to calculate the energy-volume equation of state. We assess the impact of the backflow coordinate transformation on the nonlocal correlation energy. We found that the effect of finite-size errors in quantum Monte Carlo calculations on energy differences is particularly large and may even be more important than the employed trial wave function. In addition to the cohesive energy, the singlet excitonic energy gap and the energy gap renormalization of crystalline benzene at different densities are computed.

Type: Article
Title: Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.97.205428
Publisher version: https://doi.org/10.1103/PhysRevB.97.205428
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Science & Technology, Physical Sciences, Physics, Condensed Matter, Physics, Hartree-Fock Pseudopotentials, Density-Functional Theory, Molecular-Crystals, Wave-Functions, Ground-State, Systems, Principles, Solids, Simulations, Computation
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10050601
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