Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

Density Functional Theory is a rapidly developing branch of many-particle physics that has
found applications in atomic, molecular, solid-state and nuclear physics. This book …

A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …

There is a broad interest in properties of electronic excited states ranging from spectroscopy
to photochemistry and biology. 1, 2 In fact, for a deeper understanding of most photophysical …

A new density-functional approach to calculate the excitation spectrum of many-electron
systems is proposed. It is shown that the full linear density response of the interacting …

▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact
reformulation of time-dependent quantum mechanics, where the fundamental variable is no …

Excited states exhibiting double-excitation character are notoriously difficult to model using
conventional single-reference methods, such as adiabatic time-dependent density functional …