20 citations · 34 across the 6 of their papers we have counts for
4 papers · 1 filter
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
Anthony O. Lara, Justin J. Talbot, Zhe Wang +1
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calcul…
The Role of Spin-Orbit Coupling on the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes
Justin J. Talbot, Thomas P. Cheshire, Stephen J. Cotton +2
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetime…
Fantastical Excited State Optimized Structures and Where to Find Them
Justin J. Talbot, Juan E. Arias-Martinez, Stephen J. Cotton +1
The quantum chemistry community has developed analytic forces for approximate electronic excited states to enable walking on excited state potential energy surfaces (PES). One can…
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm-Dancoff approximation
Justin J. Talbot, Martin Head-Gordon, Stephen J. Cotton
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular s…