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 …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

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 …

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 …

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 …

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

With the growing reliance of modern supercomputers on accelerator-based architecture
such a graphics processing units (GPUs), the development and optimization of electronic …

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 …

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 …

Four-component Dirac–Hartree–Fock is an accurate mean-field method for treating
molecular systems where relativistic effects are important. However, the computational cost …