Physics – Condensed Matter – Materials Science
Scientist
Physics
Condensed Matter
Materials Science
Scientist
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
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