We present a phase-space electronic Hamiltonian $\hat {H} _ {PS} $(parameterized by both
nuclear position $\mathbf {X} $ and momentum $\mathbf {P} $) that boosts each electron into …

A general scheme is presented to extend semiempirical methods to include the effects of
arbitrary strength magnetic fields, while maintaining computational efficiency. The approach …

An analysis of orbital magnetization in insulators is provided. It is shown that a previously
proposed electronic orbital angular-momentum operator generalizes the “modern theory of …

The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the
screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can …

The first finite basis set implementation of the real-time time-dependent self-consistent field
method in a dynamic (time-dependent) magnetic field using London atomic orbitals (LAOs) …

A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-
dependent forces in addition to the usual interatomic forces. When the velocity-dependent …

In a companion paper, we have developed a phase-space electronic structure theory of
molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing …

We develop a phase-space electronic structure theory of molecules in magnetic fields. For a
system of electrons in a magnetic field with vector potential $\bf {A}(\hat {\bf {r}}) $, the usual …

Ab initio molecular dynamics in a magnetic field requires solving equations of motion with
velocity-dependent forces–namely, the Lorentz force arising from the nuclear charges …

Topology and physics share a long and eminent history. In this dissertation, we apply the
tools of topology to study the physics of electrons and phonons in periodic media. The …