Berlin 2015 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 101: Frontiers of electronic structure theory: Many-body effects on the nano-scale
HL 101.5: 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).