The first member and eponym of the rhodopsin family was identified in the 1930s as the
visual pigment of the rod photoreceptor cell in the animal retina. It was found to be a …

In this work, we present a novel method to directly calculate targeted electronic excited
states within a self-consistent field calculation based on constrained density functional …

We review recent developments in the framework of simplified quantum chemistry for excited
state and optical response properties (sTD-DFT) and present future challenges for new …

Developing theoretical understanding of complex reactions and processes at interfaces
requires using methods that go beyond semilocal density functional theory to accurately …

The predominance of Kohn–Sham density functional theory (KS-DFT) for the theoretical
treatment of large experimentally relevant systems in molecular chemistry and materials …

GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized
semiclassical dynamics approach with the TeraChem electronic structure program. We …

The calculation of two-electron repulsion integrals (ERIs) is a crucial aspect of Hartree–Fock
calculations. In computing the ERIs of varying angular momentum, both the central …

The main shortcoming of time-dependent density functional theory (TDDFT) regarding its
use for nonadiabatic molecular dynamics (NAMD) is its incapability to describe conical …