142 citations · 147 across the 3 of their papers we have counts for
4 papers
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…
Automatic differentiation for coupled cluster methods
Fabijan Pavošević, Sharon Hammes-Schiffer
Automatic differentiation is a tool for numerically calculating derivatives of a given function up to machine precision. This tool is useful for quantum chemistry methods, which re…
Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton Densities
Yang Yang, Kurt R. Brorsen, Tanner Culpitt +2
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-…
Interpolated wave functions for nonadiabatic simulations with the fixed-node quantum Monte Carlo method
Norm Tubman, Yubo Yang, Sharon Hammes-Schiffer +1
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and i…