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 <i>ab initio</i> 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 will be presented for a variety of inorganic and organic semiconductors in one, two, and three dimensions. Comparison will be made to the Green’s function based GW/BSE framework for neutral excitation energies.

Neutral excitation energies of crystalline solids from periodic equation-of-motion coupled-cluster theory

2019 Fall National Meeting

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