Daubechies wavelets for linear scaling density functional theory

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can...

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Veröffentlicht in:	The Journal of chemical physics 2014-05, Vol.140 (20), p.204110-204110
Hauptverfasser:	Mohr, Stephan, Ratcliff, Laura E, Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, Goedecker, Stefan
Format:	Artikel
Sprache:	eng
Schlagworte:	ACCURACY Basis functions Computation DENSITY FUNCTIONAL METHOD Density functional theory GROUND STATES INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Mathematical analysis Matrix algebra Matrix methods OPTIMIZATION Physics Scaling Wavelet analysis
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