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 …

Graphene is considered a specific object whose electronic structural features are presented
in the light of the general concept of emergent phenomena that arise as a result of a …

We introduce S z spin-projection based on cluster mean-field theory and apply it to the
ground state of strongly correlated spin systems. In cluster mean-fields, the ground state …

The diagonal nonadiabatic term arising from the Born–Oppenheimer wave function ansatz
contains contributions from a vector and scalar potential. The former is provably zero when …

sp 2 Nanocarbons such as fullerenes, carbon nanotubes, and graphene molecules are not
only open-shell species, but spatially extended, due to which their chemistry is quite specific …

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

Linear response time dependent density functional theory (TDDFT), which builds upon
configuration interaction singles (CIS) and TD-Hartree–Fock (TDHF), is the most widely used …

For molecules with complex and competing magnetic interactions, it is often the case that the
lowest energy Hartree-Fock solution may only be obtained by removing the spin and time …

The use of truncated configuration interaction in real-time time-dependent simulations of
electron dynamics provides a balance of computational cost and accuracy, while avoiding …

The Ghent Quantum Chemistry Package (GQCP) is an open-source electronic structure
software package that aims to provide an intuitive and expressive software framework for …