Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

The development of variational density functional theory approaches to excited electronic
states is impeded by limitations of the commonly used self-consistent field (SCF) procedure …

Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …

The photo-ferrioxalate system (PFS),[Fe (III)(C2O4)] 3–, more than an exact chemical
actinometer, has been extensively applied in wastewater and environment treatment …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

A direct optimization method for obtaining excited electronic states using density functionals
is presented. It involves selective convergence on saddle points on the energy surface …

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy
probes a system by excitation of core electrons to unoccupied states. A variety of different …

We investigate an extension of excited-state mean-field theory in which the energy
expression is augmented with density functional components in an effort to include the …

We show that by working in a basis similar to that of the natural transition orbitals and using
a modified zeroth-order Hamiltonian, the cost of a recently introduced perturbative correction …

Neutron and γ-ray irradiation damages to transistors are found to be non-additive, and this is
denoted as the irradiation synergistic effect (ISE). Its mechanism is not well-understood. The …