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 …

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

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 …

We introduce an exact-two-component complete active space self-consistent-field (X2C-
CASSCF) method formulated under the restricted-magnetic-balance condition. This …

Numerical integration of the exchange–correlation potential is an inherently parallel problem
that can be significantly accelerated by graphical processing units (GPUs). In this Letter, we …

We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …

The complex nature of the f-orbital electronic structures and their interaction with the
chemical environment pose significant computational challenges. Advanced computational …

We present a formulation and implementation of second-order quasidegenerate N-electron
valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description …

We present several schemes based on the spin-separation of the Dirac–Coulomb–Breit
Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within …

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 …