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 …

A suite of tools for the analysis of magnetically induced currents is introduced. These are
applicable to both the weak-field regime, well described by linear response perturbation …

An integration and assembly strategy for efficient evaluation of the exchange correlation
term in relativistic density functional theory within two-component Kohn–Sham framework is …

We introduce an exact-two-component complete active space self-consistent-field (X2C-
CASSCF) method formulated under the restricted-magnetic-balance condition. This …

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited
state intramolecular proton transfer have been the subject of much research. One of the …

In this article, we develop a relativistic exact-two-component nonorthogonal configuration
interaction (X2C-NOCI) for computing L-edge X-ray spectra. This article to our knowledge is …

Magneto‐optical spectroscopy provides a glimpse into the hidden electronic structure of
molecules and materials that normally cannot be resolved with regular optical absorption …

Projected Hartree–Fock (PHF) theory can restore important symmetries to broken symmetry
wave functions. Variation after projection (VAP) implementations make it possible to …

The ab initio description of the spectral interior of the absorption spectrum poses both a
theoretical and computational challenge for modern electronic structure theory. Due to the …

Spin-containing materials are important for spintronic applications. In this work, we present a
computational framework to embed nonrelativistic, two-component calculations in a one …