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Linear and nonlinear spectroscopy from quantum master equations
Jonathan H. Fetherolf, Timothy C. Berkelbach
We investigate the accuracy of the second-order time-convolutionless (TCL2) quantum master equation for the calculation of linear and nonlinear spectroscopies of multichromophore s…
Environmentally-Sensitive Theory of Electronic and Optical Transitions in Atomically-Thin Semiconductors
Yeongsu Cho, Timothy C. Berkelbach
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In…
Gaussian and plane-wave mixed density fitting for periodic systems
Qiming Sun, Timothy C. Berkelbach, James D. McClain +1
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We…
Coulomb engineering of the bandgap in 2D semiconductors
Archana Raja, Andrey Chaves, Jaeeun Yu +13
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning th…
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…