All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems
Ruiyi Zhou, Yi Yao, Volker Blüm, Xinguo Ren, Yosuke Kanai
Abstract
Green’s function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets ( Liu, C. J. Chem. Phys. 2020, 152, 044105 ). We present our recent developments in implementing this formalism for extended periodic systems. We discuss its numerical implementation and various convergence tests pertaining to numerical atom-centered orbitals, auxiliary basis sets for the resolution-of-identity formalism, and Brillouin zone sampling. Several proof-of-principle examples are presented to compare with other formalisms, illustrating the new all-electron BSE@ GW method for extended periodic systems.