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10 papers · 2 filters
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
Xavier Andrade, Alberto Castro, David Zueco +4
We present in detail the recently derived ab-initio molecular dynamics (AIMD) formalism [Phys. Rev. Lett. 101 096403 (2008)], which due to its numerical properties, is ideal for si…
Dependence of response functions and orbital functionals on occupation numbers
S. Kurth, C. R. Proetto, K. Capelle
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham or…
Elementary transitions and magnetic correlations in two-dimensional disordered nanoparticle ensembles
G. M. Pastor, P. J. Jensen
The magnetic relaxation processes in disordered two-dimensional ensembles of dipole-coupled magnetic nanoparticles are theoretically investigated by performing numerical simulation…
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
Silvana Botti, Alberto Castro, Xavier Andrade +2
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactio…
Contribution of the second Landau level to the exchange energy of the three-dimensional electron gas in a high magnetic field
J. M. Morbec, K. Capelle
We derive a closed analytical expression for the exchange energy of the three-dimensional interacting electron gas in strong magnetic fields, which goes beyond the quantum limit (L…
Discontinuity of the chemical potential in RDMFT for open-shell systems
N. Helbig, N. N. Lathiotakis, E. K. U. Gross
We employ reduced density-matrix functional theory in the calculation of the fundamental gap of open-shell systems. The formula for the calculation of the fundamental gap is derive…