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 fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …

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 …

We present a linear response formalism for the description of the electronic excitations of a
noncollinear reference defined via Kohn–Sham spin density functional methods. A set of …

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 …

We investigate how the Berry force (ie, the pseudomagnetic force operating on nuclei as
induced by electronic degeneracy and spin–orbit coupling (SOC)) might modify a post …

In this work, we present a linear-response formalism of the complex two-component Hartree–
Fock Hamiltonian that includes relativistic effects within the Douglas–Kroll–Hess and the …

The SmO+ bond energy has been measured by monitoring the threshold for
photodissociation of the cryogenically cooled ion. The action spectrum features a very sharp …

Orbital-optimized multiple self-consistent-field (SCF) solutions are increasingly being
interpreted as mean-field approximations of diabatic or excited electronic states. However …

In this work, we present a framework of an ab initio variational approach to effectively
explore electronic spin phase transitions in molecular systems inside of a homogeneous …