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physics.chem-ph2025
Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension
Oliver M. Bohle, Maryam Lotfigolian, Andre Laestadius +1
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to b…
physics.chem-ph2024
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…