90 citations · 568 across the 29 of their papers we have counts for
29 papers
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Markus Penz, Michael F. Herbst, Trygve Helgaker +1
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It…
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…
Exchange-only virial relation from the adiabatic connection
Andre Laestadius, Mihály A. Csirik, Markus Penz +4
The exchange-only virial relation due to Levy and Perdew is revisited. Invoking the adiabatic connection, we introduce the exchange energy in terms of the right-derivative of the u…
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…
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…