25 citations · 44 across the 7 of their papers we have counts for
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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…
Fully self-consistent optimized effective potentials from a convex minimization problem
Erik I. Tellgren, Andre Laestadius, Markus Penz
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about -representability nor functional dif…
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…
Lower semi-continuity of universal functional in paramagnetic current-density functional theory
Simen Kvaal, Andre Laestadius, Erik I. Tellgren +1
A cornerstone of current-density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semi-con…