Photochemical reactions in solution are governed by a complex interplay between transient
intramolecular electronic and nuclear structural changes and accompanying solvent …

Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …

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 …

Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …

Elucidation of the mechanism for optical spin initialization of point defects in solids in the
context of quantum applications requires an accurate description of the excited electronic …

Density functional calculations of Rydberg excited states up to high energy are carried out
for several molecules using an approach where the orbitals are variationally optimized by …

This chapter provides a basic introduction to excited-state extensions of density functional
theory (DFT), including time-dependent (TD-) DFT in both its linear-response and its …

A procedure for the calculation of spin–orbit coupling (SOC) at the delta self-consistent field
(ΔSCF) level of theory is presented. Singlet and triplet excited electronic states obtained with …

The direct energy functional minimization method using the orbital transformation (OT)
scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) …

A strategy is presented for variational orbital optimization in time-independent calculations of
excited electronic states. The approach involves minimizing the energy while constraining …