Car-Parrinello molecular dynamics using real space wavefunctions

A Car–Parrinello molecular dynamics implementation using real space discretized wavefunctions on equidistant Cartesian grids is presented. By using numerically discretized Laplace operators of higher order for the evaluation of the electronic kinetic energy as well as for the Poisson equation the to...

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Veröffentlicht in:	Physica Status Solidi (b) 2006-04, Vol.243 (5), p.1001-1015
Hauptverfasser:	Schmid, R., Tafipolsky, M., König, P. H., Köstler, H.
Format:	Artikel
Sprache:	eng
Schlagworte:	31.15.Ew 31.15.Fx 71.15.Pd Condensed matter: electronic structure, electrical, magnetic, and optical properties Electron states Exact sciences and technology Methods of electronic structure calculations Physics
Online-Zugang:	Volltext
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