https://www.selleckchem.com/pr....oducts/azaindole-1.h
We present an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The explicit use of translational symmetry, as implemented via Brillouin zone sampling and momentum conservation, is responsible for a large reduction in cost. Our largest system studied, which samples the Brillouin zone using 64 k-points (a 4 × 4 × 4 mesh), corresponds to a canonical EOM-CCSD calculation of 768 electrons in 6
Me gusta
Comentario
Compartir
