Computational Materials Physics

Activities

Activities per year 1986 2006 2008 2009 2010 2012 2014 2015 2016 2017 2018 2023

• 623 Talk or oral contribution
• 176 Poster presentation
• 30 Organisation of ...
• 22 Participation in ...
• 41 More
  • 15 Publication peer-review
  • 14 Research
  • 5 Other
  • 3 Editor of journal or series
  • 3 Teaching
  • 1 Research organization

Activities per year

Search results

• Grundlagen von Ausbreitung und Diffusion

  Lorenz-Mathias Stadler (Contributor)

  2 Jul 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Hybrid functionals applied to solids

  Georg Kresse (Invited speaker)

  28 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Quasicrystals investigated using density-functional methods: Bulk, surface and thin films

  Juergen Hafner (Invited speaker)

  24 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Ab initio nanoscale modelling

  Florian Mittendorfer (Speaker)

  21 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Transition metal oxides: bulk, surface and interface

  Cesare Franchini (Invited speaker)

  17 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Quantum chemistry methods for solids and surfaces: RPA and CCSD

  Georg Kresse (Invited speaker)

  15 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Hydrocarbon conversion reactions catalyzed by acidic zeolites: Insight from computer simulations

  Tomas Bucko (Invited speaker)

  14 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Low-temperature structure of i-AlMnPd approximants from energetic optimization: Covering by "pseudo-Mackay" clusters

  Juergen Hafner (Contributor)

  13 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Catalytic propertiesof Al1 3Co4 studied by ab-initio methods

  Juergen Hafner (Invited speaker)

  13 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Saddle point energies from ab initio jump profiles in MC simulation of order kinetics in intermetallics

  Doris Vogtenhuber (Contributor)

  11 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Diffusion und Ausbreitung in Physik und Umwelt

  Lorenz-Mathias Stadler (Contributor)

  9 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Structure optimization of the molecular crystal RuCl3NO (C7N2H6)2

  Lubomir Benco (Speaker)

  1 Jun 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Beyond Density Functional Theory

  Martijn Marsman (Invited speaker)

  26 May 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Ab initio study of early stages Fe oxidation

  Piotr Blonski (Invited speaker)

  5 May 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Ab initio study of early stages Fe oxidation

  Juergen Hafner (Contributor)

  5 May 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• First principles calculations of the magneto-structural properties of transition-metal clusters

  Juergen Hafner (Contributor)

  4 May 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• First principles calculations of the magneto-structural properties of transition-metal clusters

  Piotr Blonski (Invited speaker)

  4 May 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• the Random Phase Approximation to the correlation energy: Solids and Surfaces

  Georg Kresse (Invited speaker)

  13 Apr 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Ab-initio description of nanostructures: Challenges and Successes

  Georg Kresse (Invited speaker)

  8 Apr 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Multivalency and polaronic hole trapping in BaBiO3

  Cesare Franchini (Invited speaker)

  30 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Band structure and effective mass calculations for III-V compound semiconductors using hybrid functionals and optimized local potentials

  Yoon-Suk Kim (Invited speaker)

  21 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• CO adsorption on transition metal surfaces applying the random phase approximation

  Laurids Schimka (Speaker)

  21 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Multivalency and polaronic hole trapping in BaBiO3

  Cesare Franchini (Invited speaker)

  21 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Surface carbides in palladium catalysts?

  Florian Mittendorfer (Speaker)

  11 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• CO and NO adsorption in Cu- and Co-exchanged chabazite - a comparative DFT - and hybrid functional study

  Juergen Hafner (Contributor)

  3 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• CO and NO adsorption in Cu- and Co-exchanged chabazite - a comparative DFT - and hybrid functional study

  Florian Göltl (Selected presenter)

  3 Mar 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• The random phase approximation to the correlation energy: solids and surfaces

  Georg Kresse (Invited speaker)

  24 Feb 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Electronic structure from first principles

  Martijn Marsman (Invited speaker)

  19 Feb 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Pseudopotential- und PAW-DFT

  Georg Kresse (Invited speaker)

  7 Feb 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Electronic Structure and band-gaps of Eu-doped LaSi3N5 ternary nitrides

  Lubomir Benco (Invited speaker)

  24 Jan 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Hybrid Functionals & GW: Theory and Applications

  Cesare Franchini (Invited speaker)

  12 Jan 2010

  Activity: Talks and presentations › Talk or oral contribution › Other

• Ab initio free energy calculations for the desorption of oxygen from Rh(111)

  Thomas Franz (Contributor) & Georg Kresse (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• Formation of magnetic Mn oxide nanowires @ vicinal Pd surfaces

  Cesare Franchini (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• Alkane adsorption in protonated and Na-exchanged chabazite - comparing different ways to model van der Waals interactions

  Florian Göltl (Contributor) & Juergen Hafner (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• Effective Mass and Band Structure Calculations for InP, InAs, and InSb using Hybrid Functionals and Optimized Local Potentials

  Yoon-Suk Kim (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• First-principles calculations of ideal tensile and shear strengths for gum-metal approximants

  Naoyuki Nagasako (Contributor), Michal Jahnatek (Contributor), Ryoji Asahi (Contributor) & Juergen Hafner (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Other

• Optical bowing and electronic properties of III-V random alloy semiconductors

  Yoon-Suk Kim (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• First-principles study of spin-orbit effects and giant magnetic anisotropy in transition-metal clusters

  Piotr Blonski (Contributor) & Juergen Hafner (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Other

• Alkane adsorption in protonated and Na-exchanged chabazite - comparing different ways to model van der Waals interactions

  Florian Göltl (Contributor) & Juergen Hafner (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• Assessing the quality of the Random Phase Approximation for solids, surfaces and adsorption problems

  Laurids Schimka (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• CO adsorption on transition metal surfaces applying the random phase approximation

  Laurids Schimka (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• Assessing the quality of the Random Phase Approximation for solids, surfaces and adsorption problems

  Laurids Schimka (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Science to Science

• A study of order-order transitions in L12 ordered Ni3Al based on first-principles calculations

  Martin Leitner (Contributor), Doris Vogtenhuber (Contributor), Wolfgang Pfeiler (Contributor) & Wolfgang Püschl (Contributor)

  2010

  Activity: Talks and presentations › Poster presentation › Other

• Beyond the local approximation: Wave-function based correlated methods for solids

  Georg Kresse (Invited speaker)

  2 Dec 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• Wave-function based correlation in solids: MP2, RPA, RPA+SOSEX

  Georg Kresse (Contributor)

  26 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• Wave-function based correlation in solids: MP2, RPA, RPA+SOSEX

  Laurids Schimka (Contributor)

  26 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• Wave-function based correlation in solids: MP2, RPA, RPA+SOSEX

  Martijn Marsman (Invited speaker)

  26 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• The role of entropy in catalytic reactions - application to hydrocarbon transformations

  Tomas Bucko (Invited speaker)

  11 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• First-principles calculations of ideal tensile and shear strengths for gum-metal approximants

  Juergen Hafner (Contributor)

  11 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other

• The role of entropy in catalytic reactions - application to hydrocarbon transformations

  Juergen Hafner (Invited speaker)

  11 Nov 2009

  Activity: Talks and presentations › Talk or oral contribution › Other