Berlin 2015 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 94: Frontiers of Electronic Structure Theory: Many-body Effects on the Nano-scale

O 94.5: Hauptvortrag

Freitag, 20. März 2015, 11:45–12:15, H 0105

Stochastic density functional and GW theories scaling linearly with system size — •Roi Baer¹, Daniel Neuhauser², and Eran Rabani³ — ¹Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Israel. — ²Department of Chemistry and Biochemistry, University of California, Los Angeles Los Angeles, CA 90095-1569 USA. — ³Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720 USA.

Kohn-Sham density functional theory (KS-DFT) is formulated as a statistical theory in which the electron density is determined from an average of correlated stochastic densities in a trace formula. Method allows reliable estimates of the electronic band structure, forces on nuclei, density and moments etc. "Self-averaging" leads to sublinear scaling. An embedded fragment stochastic DFT greatly decreases statistical fluctuations. Based on stochastic DFT a GW method is developed scaling linearly with system size. We demonstrate the results on silicon nanocrystals and large water clusters. References: *Phys. Rev. Lett. 111, 106402 (2013). *Phys. Rev. Lett. 113, 076402 (2014). *J. Chem. Phys. 141, 041102 (2014).