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A coupled cluster framework for electrons and phonons
Alec F. White, Yang Gao, Austin J. Minnich +1
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory.…
All-electron Gaussian-based for Valence and Core Excitation Energies of Periodic Systems
Tianyu Zhu, Garnet Kin-Lic Chan
We describe an all-electron implementation for periodic systems with -point sampling implemented in a crystalline Gaussian basis. Our full-frequency method rel…
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Yang Gao, Qiming Sun, Jason M. Yu +5
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and dou…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
First principles coupled cluster theory of the electronic spectrum of the transition metal dichalcogenides
Artem Pulkin, Garnet Kin-Lic Chan
The electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) have attracted much attention during the last decade. We show how a diagrammatic ab initio c…
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…