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

Azadi S, Kühne TD (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Physical Review B American Physical Society

Book Volume: 97

Article Number: 205428

Journal Issue: 20

DOI: 10.1103/PhysRevB.97.205428

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.

Involved external institutions

Imperial College London / The Imperial College of Science, Technology and Medicine GB United Kingdom (GB) Universität Paderborn DE Germany (DE)

How to cite

APA:

Azadi, S., & Kühne, T.D. (2018). Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings. Physical Review B, 97(20). https://doi.org/10.1103/PhysRevB.97.205428

MLA:

Azadi, Sam, and Thomas D. Kühne. "Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings." Physical Review B 97.20 (2018).

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