Ehrenfest dynamics trajectories

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Title (eng)

Data contributor

Description (eng)

Molecular dynamics trajectories based on TDDFT/MD simulations using the GPAW code. Saved in the ASE Trajectory file format (wiki.fysik.dtu.dk/ase/ase/io/trajectory.html). Filenames, for example "graphene_C_neutral_1194eV_FD.traj", indicate the target material, followed by projectile chemical symbol, charge state, kinetic energy in eV, and whether the trajectory was calculated with the original finite-difference (FD) mode, or the newly developed linear combination of atomic orbitals (LCAO) basis set.

Keywords (eng)

molecular dynamicsehrenfest

Subject (eng)

ÖFOS 2012 -- 102009 -- Computer simulation

Subject (eng)

ÖFOS 2012 -- 103018 -- Materials physics

Type (eng)

dataset

Language

English [eng]

Persistent identifier

https://phaidra.univie.ac.at/o:2124999