The properties of matter are drastically modified by strong magnetic fields, B≫ me 2 e 3 c/ħ
3= 2.35× 10 9 G (1 G= 10− 4 T), as are typically found on the surfaces of neutron stars. In …

Metal–insulator (MI) transitions in correlated electron systems have long been a central and
controversial issue in material science. Vanadium dioxide (VO2) exhibits a first-order MI …

An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-
density functional theory (CDFT) levels is presented for the study of molecular structure in …

An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite
magnetic fields is presented. The main challenges for the implementation stem from the …

We investigate the electronic structure of the helium atom in a magnetic field between B= 0
and. The atom is treated as a nonrelativistic system with two interacting electrons and a fixed …

Self-consistent field methods for excited states offer an attractive low-cost route to study not
only excitation energies but also properties of excited states. Here, we present the …

Strong magnetic fields such as those found on white dwarfs have significant effects on the
electronic structures of atoms and molecules. However, the vast majority of molecular …

A program for the direct calculation of excitation energies of atoms and molecules in strong
magnetic fields is presented. The implementation includes the equation-of-motion coupled …

This paper reports an implementation of Hartree–Fock linear response with complex orbitals
for computing electronic spectra of molecules in strong external magnetic fields. The …

Strong magnetic fields have a large impact on the dynamics of molecules. In addition to the
changes in the electronic structure, the nuclei are exposed to the Lorentz force with the …