27 citations · 37 across the 5 of their papers we have counts for
5 papers
Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations
Verena A. Neufeld, Timothy C. Berkelbach
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable…
Optical properties of defects in solids via quantum embedding with good active space orbitals
Bryan T. G. Lau, Brian Busemeyer, Timothy C. Berkelbach
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at…
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
Tamar Goldzak, Xiao Wang, Hong-Zhou Ye +1
We study the performance of spin-component-scaled second-order Møller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive e…
The Python-based Simulations of Chemistry Framework (PySCF)
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt +9
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in…
Gaussian-based coupled-cluster theory for the ground state and band structure of solids
James McClain, Qiming Sun, Garnet Kin-Lic Chan +1
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. W…