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Analytic Calculation of the Berry Curvature and Diagonal Born-Oppenheimer Correction for Molecular Systems in Uniform Magnetic Fields
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
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 t…
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…