The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we
develop a perturbative spin–orbit coupling method within the linear response time …

The Dirac-Coulomb-Breit (DCB) operator is widely recognized for its ability to accurately
capture relativistic effects and spin-physics in molecular calculations. However, due to its …

An extension of the exact two-component theory with atomic mean-field integrals (the
X2CAMF scheme) to the treatment of the Breit term together with efficient implementation …

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 …

The frequency-independent Coulomb–Breit operator gives rise to the most accurate
treatment of two-electron interaction in the non-quantum-electrodynamics regime. The Breit …

Variational treatment of the Dirac–Coulomb–Gaunt or Dirac–Coulomb–Breit two-electron
interaction at the Dirac–Hartree–Fock level is the starting point of high-accuracy four …

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

Intersystem crossing (ISC), a vital component of the electronic and nuclear transitions that
compose photophysics, has been successfully simulated in light elements and transition …