Molecular rotations and vibrations have been extensively studied by chemists for decades,
both experimentally using spectroscopic methods and theoretically with the help of quantum …

We prove both analytically and numerically that the total angular momentum of a molecular
system undergoing adiabatic Born-Oppenheimer dynamics is conserved only when …

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 …

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

The Berry connection and curvature are key components of electronic structure calculations
for atoms and molecules in magnetic fields. They ensure the correct translational behavior of …

Modern electronic structure theory is built around the Born–Oppenheimer approximation
and the construction of an electronic Hamiltonian H ̂ el (X) that depends on the nuclear …

This article describes a method for calculating higher order or nonadiabatic corrections in
Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The …

In an ultrastrong magnetic field, with field strength B≈ B 0= 2.35× 10 5 T, molecular structure
and dynamics differ strongly from that observed on the Earth. Within the Born–Oppenheimer …

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 …

There is currently great interest in systems represented by non-Hermitian Hamiltonians,
including a wide variety of real systems that may be dissipative and whose behaviour can be …