Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

This review addresses the method of explicit calculations of interatomic exchange
interactions of magnetic materials. This involves exchange mechanisms normally referred to …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

We present a linear response formalism for the description of the electronic excitations of a
noncollinear reference defined via Kohn–Sham spin density functional methods. A set of …

We report the development of a real time propagation method for solving the time-
dependent relativistic exact two-component density functional theory equations (RT-X2C …

Density matrix embedding theory [G. Knizia and GK-L. Chan, Phys. Rev. Lett. 109, 186404
(2012)] and density embedding theory [IW Bulik, GE Scuseria, and J. Dukelsky, Phys. Rev. B …

Molecules containing late-row elements exhibit large relativistic effects. To account for both
relativistic effects and electron correlation in a computationally inexpensive way, we derived …

Fully inorganic lead halide perovskite nanocrystals (NCs) are of interest for photovoltaic and
light-emitting devices due to optoelectronic properties that can be tuned/optimized via halide …