BCCMS  /  Veranstaltungen  /  2011  /  PCCMS  /  Program

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Program of the International Workshop

"Progress and Future Challenges in Computational
Materials Science"

Bremen Center for Computational Materials Science - BCCMS

Conference site: BCCMS – University Campus, TAB - Building, Entrance F


Monday, March 28th 2011

11:00 – 12:10

Registration, sandwiches, coffee

12:10 – 12:20

Opening and welcome, Marcus Elstner

12:20 – 12:30

Introduction of the BCCMS, Thomas Frauenheim

  Session: Magnetic and correlated structures   

  Chair: Asta Richter

12:30 – 13:05

Mark R. Pederson, U. S. Department of Energy Washington (US)
DFT for molecular magnets, anisotropy, spinordering and transport

13:05 – 13:40

Ingrid Mertig, University of Halle -Wittenberg (Germany)
Magnetoelectric coupling at multiferroic interfaces

13:40 – 14:15

Johannes Richter, University of Magdeburg (Germany)
Correlated systems on highly frustrated lattices: From magnons to electrons

14:15 – 14:50

Tim Wehling, University of Hamburg (Germany)
The Kondo effect in nanostructures: Insights from first-principles theory

14:50 – 15:20

Coffee Break

  Session: Nanostructures and biological systems    

  Chair: Dietrich Zahn

15:20 – 15:55

Gotthard Seifert, Dresden University of Technology (Germany)
DFTB calculations of nanostructures

15:55 – 16:30

Lucio Colombi Ciacchi, University of Bremen (Germany)
Towards an atomistic understanding of stress-corrosion: Growth of hydrogen-induced
platelets in silicon

16:30 – 17:05

Thomas Heine, Jacobs University Bremen (Germany)
Simulation of NMR-pattern in solids, nanostructures and liquids

17:05 – 17:40

Marcus Elstner, University of Karlsruhe (Germany)
A coarse grained QM/MM approach for the description of hole transfer in DNA

19:00 – 22:00

Conference Dinner (Stadtwirt - Bremen)


 Tuesday, March 29th 2011  

  Session: Bulk and surface properties 

  Chair: Jan Knaup

09:00 – 09:35

Karlheinz Schwarz, Vienna University of Technology (Austria)
The all-electron approach for solids and surfaces with wien2k

09:35 – 10:10

Stephen Elliot, University of Cambridge (UK)
Ab inito molecular dynamic simulations of crystal nucleation in phase change memory materials

10:10 – 10:45

Risto Nieminen, Helsinki University of Technology (Finland)
Defects and impurity migration in graphene and graphite

10:45 – 11:15

Coffee Break

Chair: Eva Rauls

11:15 – 11:50

Michel A. Van Hove, City University of Hong Kong (China)
Complex molecules on flat metal surfaces: Large distortions induced by chemisorptions
can make physiosorption energetically more favourable

11:50 – 12:25

Wolf - Gero Schmidt, University of Paderborn (Germany)
The In/Si (111) (4x2) / (8x2) surface: Structure, entropy and metal-insulator transition

12:25 – 13:00

Gerd Roepke, University of Rostock (Germany)
Time dependent processes and linear response theory

13:00 – 13:35

Guanhua Chen, University of Hong Kong (China)
Linear-scaling methods for excited states

14:00 – 15:30

Lunch Break (Café Unique) and Coffee

  Session: Multiscaling and alternative approaches

  Chair: Sylke Boyd

15:30 – 16:05

Vasiliy Ploshikhin, University of Bremen (Germany)
Mesoscopic simulation of composites: Bridging macro- and nano-scales

16:05 – 16:40

Aldo Di Carlo, University of Rome "Tor Vergata" (Italy)
Multi-scale methods in electronic device simulation

16:40 – 17:15

Friedhelm Bechstedt, University of Jena (Germany)
Parameter-free calculations of spectra: Fiction or reality?

17:15 – 17:50

Michael Schreiber, Chemnitz University of Technology (Germany)
The modified sharpened index h_ms and other variants of the Hirsch index zoo

18:00 – 21:00

Poster Session & Buffet (Catering Service)


Wednesday, March 30th 2011 

  Session: DFT and beyond versus tight - binding

  Chair: Marius Wanko

09:00 – 09:35

Matthias Scheffler, Fritz - Haber - Institute Berlin (Germany)
The random phase approximation for the electron correlation energy and beyond

09:35 – 10:10

Alessandro Pecchia, University of Rome "Tor Vergata" (Italy)
Defect scattering in silicon nanowires

10:10 – 10:40

Thomas Niehaus, University of Regensburg (Germany)
Range-seperated functionals in the density functional based tight-binding

10:40 – 11:10

Coffee Break

11:10 – 11:45

Ruiquin Zhang, City University Hong Kong (China)
Surface effects of silicon nanostructures

11:45 – 12:20

Benjamin Hourahine, University of Strathclyde, Glasgow (UK)
Challenges and opportunities for tight-binding from ab initio and empirical competitors

12:20 – 12:30

Closing remarks