956 citations · 6.7k across the 107 of their papers we have counts for
6 papers · 1 filter
Surface hopping methodology in laser-driven molecular dynamics
T. Fiedlschuster, J. Handt, E. K. U. Gross +1
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molec…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we…
Swift thermal steering of domain walls in ferromagnetic MnBi stripes
Alexander Sukhov, Levan Chotorlishvili, Arthur Ernst +5
We predict a fast domain wall (DW) motion induced by a thermal gradient across a nanoscopic ferromagnetic stripe of MnBi. The driving mechanism is an exchange torque fueled by magn…
An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics
Basile F. E. Curchod, Federica Agostini, E. K. U. Gross
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how non…
Ultrafast Local Magnetization and Demagnetization in Heusler Alloys
P. Elliott, T. Müller, J. K. Dewhurst +2
With the goal of pushing Spintronic devices towards faster and faster timescales, we demonstrate, using ab-intio time-dependent density functional theory simulations of bulk Heusle…