Journal of chemical theory and computation
Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation.
Kyle Bystrom, Timothy C Berkelbach
Published: 202610.1021/acs.jctc.5c01850
Abstract
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory (DFT). By constructing correlation energy matrices for the weak and strong correla…
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