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The Journal of Chemical Physics|September 6, 2020
A Fermi smearing variant of the Tamm-Dancoff approximation for nonadiabatic dynamics involving S1-S0 transitions: Validation and application to azobenzeneLaurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Journal of Chemical Theory and Computation|November 26, 2019
Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular MotorsLaurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
Journal of Chemical Theory and Computation|October 26, 2017
Efficient and Accurate Born-Oppenheimer Molecular Dynamics for Large Molecular SystemsLaurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
The Journal of Physical Chemistry Letters|May 7, 2020
Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular DynamicsLaurens D M Peters, Jörg Kussmann, Christian Ochsenfeld
The Journal of Chemical Physics|October 8, 2022
Magnetic-translational sum rule and approximate models of the molecular Berry curvatureLaurens D M Peters, Tanner Culpitt, Erik I Tellgren, et al.
The Journal of Chemical Physics|April 1, 2023
Molecular vibrations in the presence of velocity-dependent forcesErik I Tellgren, Tanner Culpitt, Laurens D M Peters, et al.
The Journal of Chemical Physics|March 22, 2023
Time-dependent nuclear-electronic orbital Hartree-Fock theory in a strong uniform magnetic fieldTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.
The Journal of Chemical Physics|July 16, 2021
Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvatureTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.
The Journal of Chemical Physics|February 2, 2022
Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fieldsTanner Culpitt, Laurens D M Peters, Erik I Tellgren, et al.
The Journal of Chemical Physics|November 12, 2024
Non-adiabatic coupling matrix elements in a magnetic field: Geometric gauge dependence and Berry phaseTanner Culpitt, Erik I Tellgren, Laurens D M Peters, et al.
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