Dresden 2017 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 12: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

Montag, 20. März 2017, 10:30–13:00, GER 38

10:30 HL 12.1 DFT wants U: Embedded-cluster calculations of surface oxygen vacancies at TiO2 with Hubbard-corrected DFT — •Matthias Kick, Karsten Reuter, and Harald Oberhofer
10:45 HL 12.2 Hubbard interactions from density-functional perturbation theory — •Iurii Timrov, Matteo Cococcioni, and Nicola Marzari
11:00 HL 12.3 Time-evolution using full configuration interaction quantum Monte Carlo — •Kai Guther, Werner Dobrautz, Olle Gunnarsson, and Ali Alavi
11:15 HL 12.4 Laplace-transformed MP2 with localized Resolution of Identity for molecular and periodic systems — •Arvid Ihrig, Igor Ying Zhang, and Matthias Scheffler
11:30 HL 12.5 Bond Disproportionation in Rare-Earth Nickelates: Describing Lattice Distortions within DFT+DMFT — •Alexander Hampel and Claude Ederer
11:45 HL 12.6 Density matrix embedding theory for coupled fermion-boson systems — •Teresa E. Reinhard, Uliana Mordovina, Heiko Appel, Joshua S. Kretchmer, Garnet K. L. Chan, and Angel Rubio
12:00 HL 12.7 Vertex function of homogeneous electron gas — •Yaroslav Pavlyukh
12:15 HL 12.8 Coupled-Cluster approaches for molecules and solids in the numeric atom-center orbital framework — •Tonghao Shen, Igor Ying Zhang, and Matthias Scheffler
12:30 HL 12.9 Implementation of the SU(2) Symmetry in FCIQMC using the Graphical Unitary Group Approach — •Werner Dobrautz and Ali Alavi
12:45 HL 12.10 A study of the dense uniform electron gas with high orders of coupled cluster — •Verena Andrea Neufeld and Alex James William Thom
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