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Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas.

Accepted version
Peer-reviewed

Type

Article

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Authors

Alavi, Ali 

Abstract

We suggest an efficient method to resolve electronic cusps in electronic structure calculations through the use of an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to two-body operators only, and its use incurs almost no additional computational overhead compared to that of the original Hamiltonian. We apply this method in combination with the full configuration interaction quantum Monte Carlo (FCIQMC) method to the homogeneous electron gas. As a projection technique, the non-Hermitian nature of the transcorrelated Hamiltonian does not cause complications or numerical difficulties for FCIQMC. The rate of convergence of the total energy to the complete basis set limit is improved from [Formula: see text] to [Formula: see text], where M is the total number of orbital basis functions.

Description

Keywords

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics

Journal Title

J Chem Theory Comput

Conference Name

Journal ISSN

1549-9618
1549-9626

Volume Title

14

Publisher

American Chemical Society (ACS)