Ab Initio Calculation of Coupling-Constant Averaged Exchange-Correlation Holes for Spherically Symmetric Atoms.

ABSTRACT: Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modeling electronic systems. Many such approximations are developed from models of the XC hole; accurate reference XC holes for real electronic systems are crucial for evaluating the accuracy of these models however the availability of reliable reference data is limited to a few systems. In this study, we employ the Lieb optimization with a coupled cluster singles and doubles (CCSD) reference to construct accurate coupling-constant averaged XC holes, resolved into individual exchange and correlation components, for five spherically symmetric atoms: He, Li, Be, N, and Ne. Alongside providing a new set of reference data for the construction and evaluation o

SUBMITTER: Hou L 

PROVIDER: S-EPMC11457219 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature