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

• The random phase approximation (RPA) to correlation: Quasiparticles and total energies

  Georg Kresse (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

  Michal Jahnatek (Contributor)

  11 Nov 2009

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

• Ab-initio density-functional calculations in materials science: From spintronics to catalysis

  Juergen Hafner (Invited speaker)

  11 Nov 2009

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

• Electronic structure and magnetism of i-Al-Pd-Mn quasicrystals: bulk and surface

  Juergen Hafner (Invited speaker)

  4 Oct 2009

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

• Ab-initio density-functional investigations of complex intermetallic compounds: Structure, stability and mechanical properties

  Juergen Hafner (Invited speaker)

  4 Oct 2009

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

• Random-phase approximation plus second-order screened exchange applied to extended systems

  Georg Kresse (Contributor)

  25 Sept 2009

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

• Random-phase approximation plus second-order screened exchange applied to extended systems

  Laurids Schimka (Contributor)

  25 Sept 2009

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

• Random-phase approximation plus second-order screened exchange applied to extended systems

  Martijn Marsman (Contributor)

  25 Sept 2009

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

• Structural model of quasiperiodic Pb monolayer deposited on fivefold Al-Pd-Mn surface

  Juergen Hafner (Contributor)

  13 Sept 2009

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

• Hybrid Functionals and GW Applied to Simple and Complex Oxides

  Georg Kresse (Invited speaker)

  9 Sept 2009

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

• Kinetic Monte Carlo simulations of temperature-programmed desorption

  Georg Kresse (Contributor)

  31 Aug 2009

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

• The random phase approximation to the correlation: Successes and failures

  Georg Kresse (Invited speaker)

  31 Aug 2009

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

• Kinetic Monte Carlo simulations of temperature-programmed desorption

  Florian Mittendorfer (Contributor)

  31 Aug 2009

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

• Step-orientation dependent oxidation of Rh(111)

  Florian Mittendorfer (Invited speaker)

  30 Aug 2009

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

• Structures and Properties of 2D MnxOy on Pd(100) by DFT and hybrid functionals

  Cesare Franchini (Invited speaker)

  30 Aug 2009

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

• Schrödingers Erbe: Neue Materialien aus dem virtuellen Labor

  Georg Kresse (Invited speaker)

  27 Aug 2009

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

• Magnetism of manganese in low-dimensional nanostructures nanowires and nanostripes

  Martin Zeleny (Selected presenter)

  26 Jul 2009

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

• Magnetism of manganese in low-dimensional nanostructures nanowires and nanostripes

  Juergen Hafner (Contributor)

  26 Jul 2009

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

• First-principles study of magnetic anisotropy of transition-metal clusters

  Juergen Hafner (Contributor)

  7 Jul 2009

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

• First-principles study of magnetic anisotropy of transition-metal clusters

  Piotr Blonski (Invited speaker)

  7 Jul 2009

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

• Improved description of correlation energies within the ACFDT-RPA framework

  Laurids Schimka (Speaker)

  5 Jul 2009

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

• Beyond the local approximation: total energies from adiabatic coupling theorem

  Georg Kresse (Invited speaker)

  5 Jul 2009

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

• MP2 and RPA applied to solid state systems

  Martijn Marsman (Invited speaker)

  22 Jun 2009

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

• MP2 and RPA applied to solid state systems

  Georg Kresse (Contributor)

  22 Jun 2009

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

• Wave-function based correlated methods for solids

  Georg Kresse (Invited speaker)

  22 Jun 2009

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

• Hybrid functionals and GW applied to complex materials

  Georg Kresse (Invited speaker)

  8 Jun 2009

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

• VASP workshop: Efficient usage and advanced features of VASP

  Martijn Marsman (Invited speaker)

  28 May 2009

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

• Novel surface oxides in the oxidation of Rh(111)

  Florian Mittendorfer (Invited speaker)

  27 May 2009

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

• Role of thermal and entropy effect in alkane conversion reactions catalyzed by acidic zeolites

  Lubomir Benco (Invited speaker)

  25 May 2009

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

• Activity and reactivity of Fe2+ cations in zeolites: Ab-initio free-energy by constrained MD simulations

  Lubomir Benco (Invited speaker)

  25 May 2009

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

• Activity and reactivity of Fe2+ cations in zeolites: Ab-initio free-energy by constrained MD simulations

  Tomas Bucko (Invited speaker)

  25 May 2009

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

• Activity and reactivity of Fe2+ cations in zeolites: Ab-initio free-energy by constrained MD simulations

  Juergen Hafner (Invited speaker)

  25 May 2009

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

• Halogen-Induced Corrosion of Platinum

  Georg Kresse (Contributor)

  25 May 2009

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

• Role of thermal and entropy effect in alkane conversion reactions catalyzed by acidic zeolites

  Juergen Hafner (Invited speaker)

  25 May 2009

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

• The CO adsorption puzzle: is there a solution, finally?

  Georg Kresse (Invited speaker)

  25 May 2009

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

• Role of thermal and entropy effect in alkane conversion reactions catalyzed by acidic zeolites

  Tomas Bucko (Invited speaker)

  25 May 2009

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

• Halogen-Induced Corrosion of Platinum

  Cesare Franchini (Selected presenter)

  25 May 2009

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

• Selective catalytic reduction of NO by CH4 on Pd-exchanged mordenite: Periodic DFT calculations

  Juergen Hafner (Invited speaker)

  25 May 2009

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

• Mechanism for the dehydrogenation of alkanes: Importance of entropy contributions

  Lubomir Benco (Contributor)

  11 May 2009

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

• Mechanism for the dehydrogenation of alkanes: Importance of entropy contributions

  Juergen Hafner (Contributor)

  11 May 2009

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

• Mechanism for the dehydrogenation of alkanes: Importance of entropy contributions

  Tomas Bucko (Selected presenter)

  11 May 2009

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

• The oxidation of CO on NiO2-Rh(553): DFT results

  Florian Mittendorfer (Contributor)

  10 May 2009

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

• Thiol SAMs studied by DFT

  David Karhanek (Invited speaker)

  8 May 2009

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

• Cluster-support interactions in zeolites: Density-functional investigations

  Juergen Hafner (Invited speaker)

  27 Apr 2009

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

• Introduction to DFT and PAW method and Application of VASP

  Georg Kresse (Invited speaker)

  27 Apr 2009

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

• Magnetism in transition metal oxides by post-DFT methods

  Georg Kresse (Contributor)

  16 Apr 2009

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

• Magnetism in transition metal oxides by post-DFT methods

  Cesare Franchini (Invited speaker)

  16 Apr 2009

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

• Magnetic anisotropy of transition-metal dimers and isolated adatoms on non-magnetic substrates

  Juergen Hafner (Contributor)

  16 Apr 2009

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

• Magnetic anisotropy of transition-metal dimers and isolated adatoms on non-magnetic substrates

  Piotr Blonski (Selected presenter)

  16 Apr 2009

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

• Noncollinear magnetism in Mn nanostructures

  Juergen Hafner (Contributor)

  16 Apr 2009

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