A quantum mechanical equation H Ψ= E Ψ is composed of three components, viz.,
Hamiltonian H, wave function Ψ, and property E (λ), each of which is confronted with …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

We briefly review advances in computational actinoid (An) chemistry during the past ten
years in regard to two issues: the geometrical and electronic structures, and reactions. The …

A seminumerical algorithm capable of performing large-scale (time-dependent) density
functional theory (TD-DFT) calculations to extract excitation energies and other ground-state …

We report an all-electron, atomic orbital (AO)-based, two-component (2C) implementation of
the GW approximation (GWA) for closed-shell molecules. Our algorithm is based on the …

We demonstrate how the functional derivatives appearing in perturbative time-dependent
density functional theory can be calculated using automatic differentiation. The approach …

With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

We have implemented and applied the GW method and the static screened Bethe–Salpeter
equation (BSE) for calculating linear-response properties for quasirelativistic molecular …

The development of electronic response theory in quantum chemistry has been reviewed,
starting from the early 1970's and reaching the current state-of-the-art. The general theory …

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 …