The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …

Employing the random phase approximation we investigate the binding energy and Van der
Waals (vdW) interlayer spacing between the two layers of bilayer transition metal …

We develop an ab initio nonadiabatic molecular dynamics (NAMD) method based on GW
plus real-time Bethe-Salpeter equation (GW+ rtBSE-NAMD) for the spin-resolved exciton …

The exact density functional for the ground-state energy is strictly self-interaction-free (ie,
orbitals demonstrably do not self-interact), but many approximations to it, including the local …

We present a first-principles theory of the quasiparticle energies in semiconductors and
insulators described in terms of the electron self-energy operator. The full dielectric matrix is …

We present a recently developed approach to calculate electron-hole excitations and the
optical spectra of condensed matter from first principles. The key concept is to describe the …

We present a new ab initio approach to calculate the interaction between electrons and
holes in periodic crystals and to evaluate the resulting coupled electron-hole excitations …

An ab initio approach to the calculation of excitonic effects in the optical absorption spectra
of semiconductors and insulators is formulated. It starts from a quasiparticle band structure …

Time-dependent density-functional theory (TDDFT) has become a well-established part of
the modern theoretical chemist's toolbox for treating electronic excited states. Yet, though …