A two-component contour deformation (CD) based GW method that employs frequency
sampling to drastically reduce the computational effort when assessing quasiparticle states …

The applicability of reduced scaling algorithms based on auxiliary subspace methods for the
correlation energy from the random phase approximation (RPA) as well as the correlation …

As the relativistic corrections become stronger for late-row elements, the fully perturbative
treatment of spin–orbit coupling and dynamic correlation may become inadequate for …

In this work we develop a variational relativistic density matrix renormalization group
(DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using …

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the
most accurate description of electron–electron interaction before going to a genuine …

Spin–orbit coupling induces a current density in the ground state, which consequently
requires a generalization for meta-generalized gradient approximations. That is, the …

An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is
presented for correlated electron problems containing heavy elements and the presence of …

We present a relativistic equation-of-motion coupled-cluster with single and double
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …

The implementation of an efficient self-consistent field (SCF) method including both scalar-
relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented …

Molekülspektroskopie ist ein wichtiges Werkzeug für die Charakterisierung chemischer
Substanzen. Verschiedene Arten von Spektroskopie verwenden die Effekte, die durch …