Computational Surface Science - CompSurf 2011

Santa Barbara, USA, August 1 - August 6, 2011

Tentative program

Monday, August 1, 2011CNSI Building
08:15 Breakfast
  Session Chair: Christian Carbogno
09:00 Introductory remarks
09:10 Robert DiStasio TBA
09:40 Discussion
09:50 Alex TkatchenkoTBA
10:20 Discussion
10:30 Guo-Xu ZhangVan der Waals interactions in ionic and semiconductor solids
10:45 Discussion
10:50 Coffee Break
11:10 Frank Abild PedersenTailoring surface chemical properties using electronic structure theory
11:40 Discussion
11:50 Wei LiuTowards Low-Temperature Dehydrogenation Catalysis: Isophorone on Pd(111)
12:05 Discussion
12:10 Mathis GruberSelective Catalytic Reduction of N0 by NH3 at Brønsted and Lewis Acid Sites of Vanadium Oxide Surfaces: a comparative DFT study
12:25 Discussion
12:30 Lunch
  Session Chair: Alex Tkatchenko
14:00 Noa MaromThe Electronic Structure of Dye-Sensitized TiO2 Clusters from G0W0
14:30 Discussion
14:40 Joan-Emma SheaProbing the early steps of peptide aggregation
15:10 Discussion
15:20 Coffee Break
15:40 Joel IretaPolyalanine Microsolvation
16:10 Discussion
16:20 Mariana RossiUnderstanding the stabilization mechanisms from polypeptide helices in vacuo
16:50 Discussion
18:00Evening activity - departure from Santa Ynez apartments
Tuesday, August 2, 2011CNSI Building
08:15 Breakfast
  Session Chair: Volker Blum
09:00 Mina YoonTBA
09:30 Discussion
09:40 Carsten BaldaufThe impact of mono-valent cations on peptide structure
10:10 Discussion
10:20 Franziska SchubertLarge polyalanine based peptides in vacuo: of helices, globules and dinners
10:35 Discussion
10:40 Coffee Break
11:00 Yong XuTuning energy level alignment at inorganic/organic interfaces by a strong organic electron acceptor
11:30 Discussion
11:40 Bjoern BienekUltrathin ZnO as Bulk-Like Model-system?
11.55 Discussion
12:00 Lydia NemecThe 6v3 x 6v3R30 reconstruction of the 3C-SiC (111) surface
12:15 Discussion
12:20 Lunch
  Session Chair: Patrick Rinke
14:00 Christian JoasThe story of RPA
14:30 Discussion
14:40 Sohrab Ismail-BeigiTransition metal oxides surfaces: (a) DFT predictions of switchable chemistry on ferroelectrics, and (b) why and how efficiently compute GW-RPA correlation energies
15:10 Discussion
15:20 Coffee Break
15:40 Fabio CarusoA unified description of excited- and ground-state properties: the selfconsistent GW approach
16:10 Discussion
16:20 Marco CasadeiTBA
16:35 Discussion
17:00Beach hike - departure from CNSI building
Wednesday, August 3, 2011Engineering Science Building 1001
PIRE-ecci
09:00 Coffee Break
  Session Chair: Baron Peters
09:30Matthias SchefflerAccuracy and reliability of the base of multi-scale modeling
10:10Nanfeng ZhengMulti-level structural control of inorganic nanomaterials for catalysis applications
10:50Break/Informal Discussion
11:20Luca GhiringhelliTowards catalysis by free gold clusters: beyond the static, monostructure descriptions
12:00Anthony Crisci, Bethany Wigington, Lei Zhong, Xiaonao Liu The PIRE-ECCI Student Experience: American and Chinese Perspectives
12:40Guided Discussion
13:00Lunch
  Session Chair: Ram Seshari
14:30Eric McFarlandSolar energy conversion using complex and cost effective material systems
15:30Horia MetiuAlkane activation by modified oxides
15:50Break/Informal Discussion
16:00Evening activity - departure from CNSI building
Thursday, August 4, 2011CNSI Building
08:15 Breakfast
  Session Chair: Chris G. van de Walle
09:00 Rampi RamprasadNew perspective on formation energies and energy levels of point defects in non-metals
09:30 Discussion
09:40 Sergey LevchenkoFe/Li-doped MgO (100) surfaces at realistic temperatures and pressures: defect electronic structure and concentration
10:10 Discussion
10:20 Norina RichterOxygen vacancies on MgO (100) and (111) surfaces at realistic temperatures and pressures: defect charge states and concentrations
10:35 Discussion
10:40 Coffee Break
11:00 Anderson JanottiFirst-principles calculations for TiO2
11:30 Discussion
11:40 Qimin YanRole of nitrogen vacancies and related complexes in luminescence of Mg-doped GaN
11:55 Discussion
12:00 Franz KnuthFinite size effects pertaining to point defect formation energies in zirconia
12:15 Discussion
12:20 Lunch
  Session Chair: Luca Ghiringhelli
14:00 Francois GygiNew tools for the verification and validation of electronic structure computations
14:30 Discussion
14:40 Volker BlumState of FHI-aims
15:10 Discussion
15:20 Jeremiah JamesChemists' Early Interests in Quantum Theory: Germany and the KWI-PC
15:50 Discussion
16:00Coffee Break
16:20 Christian RatschA Density-Functional Theory Study for the Mobility of Carbon Atoms on 6H SiC(0001)
16:50 Discussion
17:00 Heiko AppelPair density functional theory - a generalized density functional theory
17:15 Discussion
17:20 René JestädtTBA
17:35 Discussion
17:40Walk to Goleta Beach
Friday, August 5, 2011CNSI Building
10:20 Fiesta Parade
  afternoon session
  Session Chair: Matthias Scheffler
15:30 Manos KioupakisIndirect Auger recombination and optical absorption in optoelectronic materials
16:00 Discussion
16:10 Christian CarbognoLattice Thermal Conductivities from First Principles
16:40 Discussion
16:50Coffee Break
17:10 Patrick RinkeOxides - a challenge for (theoretical) spectroscopy
17:30 Discussion
17:40 Heiko AppelElectron-Phonom Coupling: current state of affairs and outlook
17:55 Discussion
18:00  
Saturday, August 6, 2011
09:00discussion in working groups