Neutral Excitation Energies of Crystalline Solids from Periodic Equation-of-Motion Coupled-Cluster Theory

There have been increasing interests in the development of high-accuracy, wavefunction-based quantum chemistry methods, such as coupled-cluster theory, with periodic boundary conditions for electronic structure problems of crystalline solids. We present an ab initio study on electronically excited states of solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EE-EOM-CCSD). EE-EOM-CCSD provides a quantitative treatment of singly excited states, such as excitons and plasmons, and a qualitative treatment of doubly excited states, such as biexcitons. Results of optical band gaps, exciton binding energies, and exciton dispersions will be presented for a variety of inorganic insulators and semiconductors.