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A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic semiconductors
Jonathan H. Fetherolf, Denis Golez, Timothy C. Berkelbach
We present a unified and nonperturbative method for calculating spectral and transport properties of Hamiltonians with simultaneous Holstein (diagonal) and Peierls (off-diagonal) e…
Ab Initio Linear and Pump-Probe Spectroscopy of Excitons in Molecular Crystals
Alan M. Lewis, Timothy C. Berkelbach
Linear and non-linear spectroscopies are powerful tools used to investigate the energetics and dynamics of electronic excited states of both molecules and crystals. While highly ac…
Thickness-dependent optical properties of layered hybrid organic-inorganic halide perovskites: A tight-binding GW-BSE study
Yeongsu Cho, Timothy C. Berkelbach
We present a many-body calculation of the band structure and optical spectrum of the layered hybrid organic-inorganic halide perovskites in the Ruddlesden-Popper phase with the gen…
Quantum plasmons and intraband excitons in doped nanoparticles: Failure of the Tamm-Dancoff approximation and importance of electron-hole attraction
Bryan T. G. Lau, Timothy C. Berkelbach
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius,…
Coupled-cluster impurity solvers for dynamical mean-field theory
Tianyu Zhu, Carlos A. Jimenez-Hoyos, James McClain +2
We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of c…
Beyond Walkers in Stochastic Quantum Chemistry: Reducing Error using Fast Randomized Iteration
Samuel M. Greene, Robert J. Webber, Jonathan Weare +1
We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [L.-H. Lim and J. Weare…