Capturing Correlation Effects in Positron Binding to Atoms and Molecules

Upadhyay, Shiv; Benali, Anouar; Jordan, Kenneth D.

doi:10.1021/acs.jctc.4c00727

Title: Capturing Correlation Effects in Positron Binding to Atoms and Molecules

Journal Article · 16 September 2024 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.4c00727 · OSTI ID:2446725

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Univ. of Washington, Seattle, WA (United States); Univ. of Pittsburgh, PA (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Univ. of Pittsburgh, PA (United States)

A major challenge in contemporary electronic structure theory involves the development of methods to describe in a balanced manner the contribution of correlation effects to energy differences. This challenge can be even greater for multicomponent systems containing more than one type of quantum particle. In the present work, we describe a flexible code for carrying out self-consistent field and configuration interaction (CI) calculations on multicomponent systems and use it to generate trial wave functions for use in diffusion Monte Carlo (DMC) calculations of the positron affinity of Be, Be₂, Be₄, Mg, CS₂, and benzene. The resulting positron affinities (PAs) are in good agreement with the best values from the literature.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); University of Pittsburgh Center for Research Computing

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2446725

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 22 Vol. 20; ISSN 1549-9626; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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