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Correlation-consistent Gaussian basis sets for solids made simple
Hong-Zhou Ye, Timothy C. Berkelbach
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic c…
Linear free energy relationships in electrostatic catalysis
Norah M. Hoffmann, Xiao Wang, Timothy C. Berkelbach
The use of electric fields to modify chemical reactions is a promising, emerging technique in catalysis. However, there exist few guiding principles, and rational design requires a…
Full-frequency dynamical Bethe-Salpeter equation without frequency and a study of double excitations
Sylvia J. Bintrim, Timothy C. Berkelbach
The Bethe-Salpeter equation (BSE) that results from the GW approximation to the self-energy is a frequency-dependent (nonlinear) eigenvalue problem due to the dynamically screened…
A simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials
Yeongsu Cho, Sylvia J. Bintrim, Timothy C. Berkelbach
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excite…
Anharmonic Lattice Dynamics from Vibrational Dynamical Mean-Field Theory
Petra Shih, Timothy C. Berkelbach
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of…
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
Hong-Zhou Ye, Timothy C. Berkelbach
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, . These es…