During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

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 …

Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …

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

Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two
simple yet computationally efficient and numerically accurate matrix-algebraic approaches …

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 photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …

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

We present a relativistic time-dependent equation-of-motion coupled-cluster with single and
double excitations (TD-EOM-CCSD) formalism. Unlike other explicitly time-dependent …

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 …