5 papers
Non-adiabatic coupling matrix elements in a magnetic field: geometric gauge dependence and Berry phase
Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters +1
Non-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge d…
Propagators for molecular dynamics in a magnetic field
Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker
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 m…
Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field
Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren +1
The Berry curvature is essential in BornOppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature…
Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part II. Efficient Propagators and Rovibrational Spectra in Strong Magnetic Fields
Laurens D. M. Peters, Tanner Culpitt, Laurenz Monzel +2
Strong magnetic fields have a large impact on the dynamics of molecules. In addition to the changes of the electronic structure, the nuclei are exposed to the Lorentz force with th…
Ab-Initio Molecular Dynamics with Screened Lorentz Forces. Part I. Calculation and Atomic Charge Interpretation of Berry Curvature
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
The dynamics of a molecule in a magnetic field is significantly different form its zero-field counterpart. One important difference in the presence of a field is the Lorentz force…