Periodic Local Coupled-Cluster Theory for Insulators and Metals.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00936
Abstract: We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and k-point symmetry. We discuss and compare several choices… read more here.
Keywords: insulators metals; cluster theory; coupled cluster; local coupled ... See more keywords