The basic ideas of relativistic quantum chemistry are highlighted, with the most important
ingredients summarised as follows.(1) The restricted kinetic balance (RKB) condition, being …

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 …

Relativistic Hamiltonians for Chemistry: A Primer Page 1 HAL Id: hal-00662643 https://hal.science/hal-00662643
Submitted on 20 Jul 2020 HAL is a multi-disciplinary open access archive for the deposit and …

The BDF (Bei**g Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …

Relativistic quantum chemistry has evolved into a fertile and large field and is now becoming
an integrated part of mainstream chemistry. Yet, given the much-involved physics and …

We present a gauge-origin invariant exact two-component (X2C) approach within a modern
density functional framework, supporting meta-generalized gradient approximations such as …

We present an efficient algorithm for one-and two-component analytical energy gradients
with respect to nuclear displacements in the exact two-component decoupling approach to …

A quasi-relativistic implementation of NMR indirect spin–spin coupling constants is
presented. The exact two-component (X2C) Hamiltonian and its diagonal local …

For molecules and solids containing heavy elements, accurate electronic-structure
calculations require accounting not only for electronic correlations but also for relativistic …

The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …