90 citations · 558 across the 33 of their papers we have counts for
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Time-Dependent Nuclear-Electronic Orbital Hartree-Fock Theory in a Strong Uniform Magnetic Field
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren +1
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable…
Molecular vibrations in the presence of velocity-dependent forces
Erik Tellgren, Tanner Culpitt, Laurens Peters +1
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-de…
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…
The structure of the density-potential mapping. Part I: Standard density-functional theory
Markus Penz, Erik I. Tellgren, Mihály A. Csirik +2
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by…
Magnetic-Translational Sum Rule and Approximate Models of the Molecular Berry Curvature
Laurens D. M. Peters, Tanner Culpitt, Erik I. Tellgren +1
The Berry connection and curvature are key components of electronic structure calculations for atoms and molecules in magnetic fields. They ensure the correct translational behavio…
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…