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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• DFT+HF Hybrid Functionals

  Cesare Franchini (Invited speaker)

  11 Jun 2012

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

• Screened Hybrid functionals applied to 3d-4d-5d compounds

  Cesare Franchini (Invited speaker)

  11 Jun 2012

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

• DFT, plane waves, and the PAW method

  Martijn Marsman (Invited speaker)

  11 Jun 2012

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

• Towards the exact solution of the many electron Schrödinger equation

  Georg Kresse (Invited speaker)

  11 Jun 2012

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

• Beyond LDA functionals

  Georg Kresse (Invited speaker)

  7 May 2012

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

• Electronic structure beyond DFT: Hybrid functionals and GW

  Martijn Marsman (Invited speaker)

  2 May 2012

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

• Towards a million atoms: semi-empirical potentials and an inner eigenvalue solver

  Martijn Marsman (Invited speaker)

  2 May 2012

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

• Graphene as support for magnetic nanoclusters: Ab-initio density-functional investigations

  Juergen Hafner (Invited speaker)

  23 Apr 2012

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

• Introduction to Hybrid Functionals: theory and applications

  Cesare Franchini (Invited speaker)

  9 Apr 2012

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

• Atomically thin layers of transition metal dichalcogenides investigated by ab initio methods

  Kerstin Hummer (Speaker)

  26 Mar 2012

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

• Defect states in amorphous silicon nitrides: a-Si₃N_xH_y

  Martijn Marsman (Contributor)

  25 Mar 2012

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

• DFT and beyond-DFT derived tight-binding parameters for RMnO3 using the VASP2WANNIER90 interface

  Sowmya Sathyanarayana Murthy (Speaker)

  25 Mar 2012

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

• DFT and beyond-DFT derived tight-binding parameters for RMnO3 using the VASP2WANNIER90 interface

  Cesare Franchini (Contributor)

  25 Mar 2012

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

• Pressure driven phase transition and half-metallic ferromagnetism in LaMnO₃

  Cesare Franchini (Contributor)

  25 Mar 2012

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

• Defect states in amorphous silicon nitrides: a-Si₃N_xH_y

  Leif Eric Hintzsche (Speaker)

  25 Mar 2012

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

• Pressure driven phase transition and half-metallic ferromagnetism in LaMnO₃

  Mingxing Chen (Contributor)

  25 Mar 2012

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

• Bonding and electron densities in mer,trans-[RuCl3(Hind)2(NO)]

  Lubomir Benco (Speaker)

  25 Mar 2012

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

• DFT and beyond-DFT derived tight-binding parameters for RMnO3 using the VASP2WANNIER90 interface

  Georg Kresse (Contributor)

  25 Mar 2012

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

• Atomically thin layers of transition metal dichalcogenides investigated by ab initio methods

  Georg Kresse (Contributor)

  25 Mar 2012

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

• Defect states in amorphous silicon nitrides: a-Si₃N_xH_y

  Georg Kresse (Contributor)

  25 Mar 2012

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

• Pressure driven phase transition and half-metallic ferromagnetism in LaMnO₃

  Jiangang He (Speaker)

  25 Mar 2012

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

• Defect states in amorphous silicon nitrides: a-Si₃N_xH_y

  Changming Fang (Contributor)

  25 Mar 2012

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

• DFT and beyond-DFT derived tight-binding parameters for RMnO3 using the VASP2WANNIER90 interface

  Martijn Marsman (Contributor)

  25 Mar 2012

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

• Quasiparticle Spectra from self-consistent GW Calculations for Transition-Metal Monoxides

  Merzuk Kaltak (Speaker)

  25 Mar 2012

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

• Defect states in amorphous silicon nitrides: a-Si₃N_xH_y

  Gerald Jordan (Contributor)

  25 Mar 2012

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

• Bethe-Salpeter Equation in the Tamm-Dancoff Approximation and beyond

  Tobias Sander (Speaker)

  22 Mar 2012

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

• Bethe-Salpeter Equation in the Tamm-Dancoff Approximation and beyond

  Georg Kresse (Contributor)

  22 Mar 2012

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

• Bethe-Salpeter Equation in the Tamm-Dancoff Approximation and beyond

  Ronald Starke (Contributor)

  22 Mar 2012

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

• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for eg perovskites

  Cesare Franchini (Speaker)

  29 Feb 2012

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

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

  Juergen Hafner (Contributor)

  16 Feb 2012

  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 (Speaker)

  16 Feb 2012

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

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

  Janos Angyan (Contributor)

  16 Feb 2012

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

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

  Lubomir Benco (Contributor)

  16 Feb 2012

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

• ATHENA 2012: An Advanced School on Modelling Complex Oxides

  Cesare Franchini (Participant)

  2012

  Activity: Academic events › Organisation of ...

• DFT and beyond-DFT derived tight-binding parameters for RMnO3 using the VASP2WANNIER90 interface

  Sowmya Sathyanarayana Murthy (Contributor), Martijn Marsman (Contributor), Georg Kresse (Contributor) & Cesare Franchini (Contributor)

  2012

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

• Band structure of bismuth telluride: A challenge for theory and experiment

  Kerstin Hummer (Contributor) & Georg Kresse (Contributor)

  2012

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

• A neural network potential for copper sulfide

  Andreas Singraber (Contributor)

  2012

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

• Coil-to-crystal transition of a homopolymer chain with square-well interactions: A transition path sampling study

  Christian Leitold (Contributor)

  2012

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

• Collective Behavior of Single-File Water Chains in Nanopore Membranes

  Georg Menzl (Contributor)

  2012

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

• Quasiparticle Spectra from self-consistent GW Calculations for Transition-Metal Monoxides

  Georg Kresse (Contributor) & Merzuk Kaltak (Contributor)

  2012

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

• Modelling the adsorption of alkanes in protonated chabazite - The impact of finite temperature effects

  Florian Göltl (Contributor) & Juergen Hafner (Contributor)

  2012

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

• Bethe-Salpeter Equation in the Tamm-Dancoff Approximation and beyond

  Tobias Sander (Contributor), Ronald Starke (Contributor) & Georg Kresse (Contributor)

  2012

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

• Defect states in amorphous silicon nitrides: a-Si3NxHy

  Leif Eric Hintzsche (Contributor), Changming Fang (Contributor), Martijn Marsman (Contributor), Gerald Jordan (Contributor) & Georg Kresse (Contributor)

  2012

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

• Quasikristalle - Nobelpreis für Chemie 2011

  Juergen Hafner (Speaker)

  15 Dec 2011

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

• Do hybrid functionals improve the description of TM-sites in zeolites

  Florian Göltl (Speaker)

  21 Nov 2011

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

• Quasikristalle - Nobelpreis für Chemie 2011

  Juergen Hafner (Speaker)

  8 Nov 2011

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

• Insight into the latest developments of VASP

  Georg Kresse (Invited speaker)

  2 Nov 2011

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

• Hybrid functionals applied to extended systems

  Georg Kresse (Invited speaker)

  23 Oct 2011

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

• 3rd ViCoM Workshop

  Georg Kresse (Organiser)

  3 Oct 2011 → 4 Oct 2011

  Activity: Academic events › Organisation of ...

• Explicitly correlated groundstate calculations for solids: RPA and CCSD

  Georg Kresse (Invited speaker)

  19 Sept 2011

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