The study of photochemical reaction dynamics requires accurate as well as computationally
efficient electronic structure methods for the ground and excited states. While time …

Like adiabatic time-dependent density-functional theory (TD-DFT), the Bethe–Salpeter
equation (BSE) formalism of many-body perturbation theory, in its static approximation, is …

A recent virial-theorem-based model of the singlet-triplet splitting in singly excited
configurations [AD Becke, J. Chem. Phys. 148, 044112 (2018)] offers an accurate and …

Interest in ab initio property prediction of π-conjugated polymers for technological
applications places significant demand on “cost-effective” and conceptual computational …

Since the conception of the electron pair bond, Lewis structures have been used to illustrate
the electronic structure of a molecule in its ground state. But, for excited states, most …

To compute the electronic excitation energies, a state-specific multireference Møller–Plesset
perturbation theory (SSMRPT) with a complete active space configuration interaction …

Charged and electronically excitations processes are central to chemistry, physics and
biology, playing a key role in ubiquitous processes such as photochemistry, catalysis and …

The realization of semi-conductive behavior in π-conjugated organic materials has led to a
cross-disciplinary effort to develop novel fully printed electronics. This niche marketplace …