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

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• The random phase approximation to the correlation energy: application to graphene

  Georg Kresse (Invited speaker)

  14 Sept 2011

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

• Alkane adsorption in chabazite - Modelling van der Waals interactions accurately

  Florian Göltl (Speaker)

  13 Sept 2011

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

• Hybrid Functionals and GW for oxides: a beyond-DFT perspective

  Cesare Franchini (Invited speaker)

  20 Jul 2011

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

• Plane wave methods, pseudopotentials, and the PAW: the example of the VASP code

  Martijn Marsman (Invited speaker)

  12 Jul 2011

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

• Beyond Density Functional Theory: the Random-Phase-Approximation

  Martijn Marsman (Invited speaker)

  4 Jul 2011

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

• Plane waves and the Projector-Augmented-Wave method, DFT/Hartree-Fock hybrid functionals, Dielectric properties from linear response and finite electric fields, Electronic correlation in the Random-Phase-Approximation: GW and ACFDT

  Martijn Marsman (Invited speaker)

  4 Jul 2011

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

• Adsorption of small molecules in chabazite - Modelling van der Waals interactions

  Florian Göltl (Speaker)

  3 Jul 2011

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

• Plane waves and the Projector-Augmented-Wave method, DFT/Hartree-Fock hybrid functionals, Dielectric properties from linear response and finite electric fields, Electronic correlation in the Random-Phase-Approximation: GW and ACFDT

  Martijn Marsman (Speaker)

  28 Jun 2011

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

• The RPA: a challenge to conventional semi-local functionals?

  Georg Kresse (Invited speaker)

  20 Jun 2011

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

• Acetylene hydrogenation on surface of AlPd (B20) compound: ab-initio DFT study

  Juergen Hafner (Speaker)

  13 Jun 2011

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

• Midterm Update

  Cesare Franchini (Speaker)

  2 Jun 2011

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

• Calculation and Comparison of model Hamiltonian parameters for LaMnO3 using Maximally localized Wannier functions within PBE, HSE and GW

  Sowmya Sathyanarayana Murthy (Speaker)

  2 Jun 2011

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

• Computersimulation in der Materialphysik: Wie "gut" ist die Dichtefunktionaltheorie

  Kerstin Hummer (Speaker)

  17 May 2011

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

• 2nd ViCoM Workshop

  Georg Kresse (Organiser)

  28 Apr 2011 → 29 Apr 2011

  Activity: Academic events › Organisation of ...

• Ab initio inivestigation of topological insulators

  Kerstin Hummer (Speaker)

  25 Apr 2011

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

• Stabilisation of metal-decient transition metal oxide monolayers on Pd(001) surfaces

  Cesare Franchini (Speaker)

  4 Apr 2011

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

• Atomic-scale computational materials science - challenges and achievements

  Juergen Hafner (Speaker)

  29 Mar 2011

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

• The shortcomings and advantages of hybrid functionals in the description of solids

  Georg Kresse (Invited speaker)

  24 Mar 2011

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

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

  Florian Göltl (Speaker)

  13 Mar 2011

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

• Project Update

  Cesare Franchini (Speaker)

  10 Feb 2011

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

• Post-DFT methods for complex oxides

  Cesare Franchini (Speaker)

  1 Feb 2011

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

• Diagrammatic techniques for the total energy: RPA and beyond

  Georg Kresse (Speaker)

  27 Jan 2011

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

• Total energies from diagrammatic techniques: RPA, MP2, and coupled cluster

  Georg Kresse (Invited speaker)

  13 Jan 2011

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

• Do hybrid functionals improve the description of adsorption sites in Cu- and Co-exchanged chabazite?

  Florian Göltl (Contributor)

  2011

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

• Electronic structure calculations on 100,000 atoms

  Gerald Jordan (Contributor), Martijn Marsman (Contributor) & Georg Kresse (Contributor)

  2011

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

• Ab initio calculation of variable saddle point energies for atom jumps in L12 ordered Ni3Al.

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

  2011

  Activity: Talks and presentations › Poster presentation › Other

• DFT and Beyond - Climbing Jacobs Ladder

  Laurids Schimka (Contributor) & Georg Kresse (Contributor)

  2011

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

• Self-consistent Green Function Equations - A Hierarchy of Approximations for the 4-Point Propagator

  Ronald Starke (Contributor), Merzuk Kaltak (Contributor) & Georg Kresse (Contributor)

  2011

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

• Ab initio investigation of topological insulators

  Kerstin Hummer (Contributor), Yoon-Suk Kim (Contributor) & Georg Kresse (Contributor)

  2011

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

• Basis Set Independent Reformulation of Hedin's Equations - Towards a New Fundamental Set of Equations in Electronic Structure Theory

  Ronald Starke (Contributor) & Georg Kresse (Contributor)

  2011

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

• Hybrid Functionals and GW for oxides: a beyond-DFT perspective

  Cesare Franchini (Invited speaker)

  2011

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

• Plane waves, pseudopotentials and the PAW method

  Martijn Marsman (Invited speaker)

  2 Dec 2010

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

• Beyond DFT: RPA, MP2, SOSEX

  Martijn Marsman (Invited speaker)

  1 Dec 2010

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

• Wavefunction based methods for solids: progress and problems

  Georg Kresse (Invited speaker)

  22 Nov 2010

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

• Acetylene hydrogenation on Al1 3Co-4 surface: ab-initio study

  Juergen Hafner (Invited speaker)

  15 Nov 2010

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

• Beyond standard DFT

  Georg Kresse (Invited speaker)

  15 Nov 2010

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

• Free energy calculations for the desorption of oxygen from Rh(111)

  Georg Kresse (Contributor)

  14 Nov 2010

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

• Role of entropy in alkane conversion reactions catalyzed by acidic zeolites: Ab initio study

  Tomas Bucko (Invited speaker)

  5 Nov 2010

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

• MORE 2010, Meeting on Optical Response in Extended Systems

  Kerstin Hummer (Organiser)

  3 Nov 2010 → 5 Nov 2010

  Activity: Academic events › Organisation of ...

• Electronic correlation in the RPA: GW and ACFDT

  Martijn Marsman (Invited speaker)

  28 Oct 2010

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

• 1st ViCoM Workshop

  Georg Kresse (Organiser)

  28 Oct 2010 → 29 Oct 2010

  Activity: Academic events › Organisation of ...

• Small polarons in semiconductors by hybrid functionals

  Cesare Franchini (Invited speaker)

  26 Oct 2010

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

• Dielectric properties and a bit of beyond DFT

  Martijn Marsman (Invited speaker)

  13 Oct 2010

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

• Self-consistent GW self-consistent Sham-Schlütter equation

  Georg Kresse (Invited speaker)

  12 Oct 2010

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

• Ab-initio -- towards truly parameter free methods: What future directions do we need to explore

  Georg Kresse (Invited speaker)

  27 Sept 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)

  17 Sept 2010

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

• Ab initio investigation of two-dimensional crystals

  Kerstin Hummer (Speaker)

  15 Sept 2010

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

• Multivalency and polaronic hole trapping in BaBiO3

  Cesare Franchini (Speaker)

  13 Sept 2010

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

• The random phase approximation: total energies and selfconsistency

  Georg Kresse (Invited speaker)

  13 Sept 2010

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

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

  Georg Kresse (Contributor)

  29 Aug 2010

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