Dissemin is shutting down on January 1st, 2025

Published in

American Institute of Physics, The Journal of Chemical Physics, 1(155), p. 011102, 2021

DOI: 10.1063/5.0055575

Links

Tools

Export citation

Search in Google Scholar

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

Journal article published in 2021 by Kai Guther ORCID, Aron J. Cohen ORCID, Hongjun Luo ORCID, Ali Alavi ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

We demonstrate how similarity-transformed full configuration interaction quantum Monte Carlo (FCIQMC) based on the transcorrelated Hamiltonian can be applied to make highly accurate predictions for the binding curve of the beryllium dimer, marking the first case study of a molecular system with this method. In this context, the non-Hermitian transcorrelated Hamiltonian, resulting from a similarity transformation with a Jastrow factor, serves the purpose to effectively address dynamic correlation beyond the used basis set and thus allows for obtaining energies close to the complete basis set limit from FCIQMC already with moderate basis sets and computational effort. Building on results from other explicitly correlated methods, we discuss the role of the Jastrow factor and its functional form, as well as potential sources for size consistency errors, and arrive at Jastrow forms that allow for high accuracy calculations of the vibrational spectrum of the beryllium dimer.