CNRS UHP CRM2

János G. Ángyán

Electronic structure and molecular interactions in solids

Lectures, seminars, posters

  1. Adiabatic-fluctuation dissipation theorem DFT with range separation: alternative formulations and applications to intermolecular forces
    51th Sanibel Symposium, St. Simons Island USA, 25 Feb - 01 March 2011 Invited plenary lecture
  2. Modeling van der Waals interactions and hydrogen bonds in solids
    5. Workshop Forschergruppe "Die Aggregation kleiner Moleküle mit präzisen Methoden verstehen", Bochum Germany, 8 February, 2011 Guest speaker
  3. London dispersion forces from DFT calculations: an overview of some practical solutions
    International Symposium on "Facets of Weak Interactions in Chemistry", Kolkata India, 13 January, 2011 Invited lecture
  4. RPA correlation energy expressions in various adiabatic-connection fluctuation-dissipation and ring-coupled cluster doubles formulations
    IACS, Kolkata India, 12 January, 2011 Invited seminar
  5. Adiabatic-connection fluctuation-dissipation DFT methods based on range-separation: theory and applications to intermolecular forces
    Quantum Chemistry Laboratory, University of Warsaw, Warsaw Poland, 25 November, 2010 Invited seminar
  6. Linear response and characterization of electron delocalization
    Faculty of Chemistry, University of Warsaw, Warsaw Poland, 24 November, 2010 Invited seminar
  7. Long-range behaviour of the interaction potential obtained from various range-separated RPA methods
    Intermolecular Interactions: New Challenges for ab initio Theory, Silverton Colorado (USA), 9-13 August, 2010 Invited talk
  8. A novel view on electron localization
    Electron Density, Density Matrices, and Density Functional Theory, Girona Catalonia, 5-8 July, 2010 Contributed talk
  9. Range-separated density-functional theory with long-range random phase approximation
    Van der Waals forces in DFT, RPA and beyond, Lausanne Switzerland, 26 June - 2 July, 2010 Invited talk
  10. Fuzzy Wannier-center representation of electron localization: the haystack function
    Twenty years of ELF Paris France, 21-25 June, 2010 Invited talk
  11. From DFT based many-body methods to distributed polarizability description of dispersion forces
    Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride Colorado (USA), 14 - 18 June, 2010 Invited talk
  12. RPA correlation energy expressions based on adiabatic connection fluctuation-dissipation theorem
    Multidisciplinary workshop on RPA, Paris France, 25-28 January, 2010 Invited talk
  13. Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
    Time-Dependent Density-Functional Theory, Colby-Sawyer College, New London New Hampshire (USA), 5-10 July, 2009 Poster
  14. Long-range dynamic electron correlation in DFT by Adiabatic-Connection Fluctuation-Dissipation approach
    Lundbeck Foundation Center for Theoretical Chemistry, Aarhus University, Aarhus Denmark, 18 March, 2009 Invited seminar
  15. Electron correlation by range-separated hybrid DFT with adiabatic connection fluctuation dissipation method
    Laboratoire de Physique et Chimie de Nano-Objets, INSA, Université de Toulouse , Toulouse France, 19 January, 2009 Invited seminar
  16. London dispersion forces and electron localization
    Universitat Duisburg-Essen, Essen Germany, 6 August, 2008 Invited seminar
  17. Towards approximate London dispersion functional based on the RSH+MP2 approach
    ISTCP VI, Vancouver Canada, 19-24 July, 2008 Invited talk
  18. Range-separated hybrid density functionals: MBPT and ACFDT methods to describe long-range dynamic correlation
    Molecular Informatics and Bioinformatics, Budapest Hungary, 27-29 March, 2008 Invited talk
  19. Range Separated Hybrid Density Functionals and Beyond
    Lundbeck Foundation Center for Theoretical Chemistry, Aarhus University, Aarhus Denmark, 10 October, 2007 Invited seminar
  20. A novel view on electron localization in molecules
    6RCTGE, Mont St. Odile, France, 28 September, 2007 Invited talk
  21. Towards density functional flavour models of dispersion forces
    Mathematical Challenges in Quantum Chemistry Problems, Warwick, England, 16-20 July, 2007 Invited talk
  22. Density Functionals with Range Separation: The DFT Heaven without Jacob’s Ladder
    Molecular Quantum Mechanics - Analytic Gradients and Beyond, Budapest, Hungary, 29 May - 3 June, 2007 Invited talk
  23. Inductions forces by distributed polarizabilities
    Champs de force moléculaires et biomoléculaires de nouvelle génération, Evry, France, 14-16 May, 2007 Invited talk (pdf)
  24. Some formal and technical aspects of the range-separated density functionals and their implementation for molecules and solids
    Chimica Teorica, Dipartemento Chimica IFM, Universita di Torino, Torino, Italy, 24 April, 2007 Invited seminar
  25. Density functionals with range separation: Towards the DFT heaven without Jacob’s ladder
    Chimica Teorica, Dipartemento Chimica IFM, Universita di Torino, Torino, Italy, 23 April, 2007 Invited seminar
  26. Range separated functionals: towards the DFT heaven, without Jacobs ladder
    Réunion générale du GDR DFT ++, Autrans, France, 27-30 March, 2007 Talk (pdf)
  27. Electron localization and London dispersion forces
    From molecular informatics to bioinformatics, International Symposium, Collegium Budapest, Budapest, Hungary, 19-21, March, 2007 Invited talk
  28. Succès et échecs de la méthode DFT travers quelques exemples
    Département de Chimie, Facultés Universitaires Notre-Dame de la Paix,, Namur, Belgium, 14 March, 2007 Invited seminar
  29. Range separated density functional description of London dispersion forces
    Facultat de Farmacia, Universitat de Barcelona, Barcelona, Spain, 17 July, 2006 Invited seminar
  30. Haystack transformation: electron pair localization from the Fermi-hole
    VII Girona Seminar on the Nature of the Chemical Bond, Girona, Spain, 10-13 July, 2006 Invited talk
  31. Modélisation de la structure électronique et les interactions atomiques et moléculaires
    Journée Scientifique de UHP: Structure Electronique, Nancy, France, 13 June, 2006 Invited talk
  32. Structure de la tenorite (CuO): simulations ab initio
    Ecole Nouveaux Etats Electroniques de la Matière, Aussois, France, 27 May - 2 June, 2006 Poster
  33. Density functional theory with range-separation
    Journées Thématiques de Chimie Théorique: A propos de la DFT, Marseille, France, 6-7 April, 2006 Invited talk
  34. DFT description of van der Waals forces with explicit long-range interactions
    DFT2005, Genève, Switzerland, September, 2005 Poster
  35. DFT description of van der Waals forces with explicit long-range interactions
    CECAM Workshop: DFT description of van der Waals forces, Lyon, France, 13-17 June, 2005 Invited talk
  36. Théorie de perturbation DFT: formalisme générale et applications
    Réunion de Chimie Théorique Grand Est, Reims, France, June, 2005 Poster
  37. Description DFT des forces van der Waals avec des interactions de longue-portée explicites
    GDR DFT 2005: Fonctionnelle de la densité: de la molécule aux matériaux et systèmes complexes , Cap d Agde, France, 18-20 May, 2005 Invited talk
  38. DFT description of van der Waals forces with explicit long-range interactions
    Computational Tools for Molecules, Clusters, and Nanostructures, University of Karlsruhe, Germany, 23-25 January, 2005 Poster
  39. Structure and bonding in cupric oxide: a challenge for density functional theory
    Gordon Research Conference on Electron Distribution & Chemical Bonding, Mount Holyoke, USA, 4 - 9 July 2004 Invited poster
  40. DFT description of van de Waals forces with explicit long-range interaction
    CECAM Workshop: The Nature of Hydrogen Bonding and Density Functional Theory, Lyon, France, 2 - 5 June 2004 Poster
  41. van der Waals interactions with range-separated hybrid functional and long-range perturbational corrections
    Density Functional Theory in Chemistry and Physics, Bruxelles, Belgium, 7 - 12 September 2003 Poster
  42. Electronic structure calculations on molecular crystals : some aspects of periodic DFT and QM/MM-style models.
    CECAM Workshop : Modeling crystallization and stability of organic solids, Lyon, France, 19th - 21st May 2003 Invited talk
  43. Dispersion energy functional using localized orbitals.
    Workshop on the occasion of the 60th birthday of Prof. I. Mayer, Budapest, Hungary, 13th April 2003 Invited talk
  44. Alkane cracking in zeolites : an overview of recent results
    Catalysis from first principles, Vienna, Austria, 21-23 February, 2002 Invited talk (pdf)
  45. Distributed polarizabilities for the description of induction and dispersion forces.
    V. Girona Seminar : Theoretical, Mathematical and Computational Chemistry, Girona, Spain, 12-20 July, 2001 Invited talk
  46. Modélisation ab initio de la réactivité en milieu zéolithique
    7ème Rencontre de Chimistes Théorience Francais, Gruissan, France, 9-13 October, 2000 Invited talk
  47. Distributed polarizabilities obtained by various techniques
    XIth European Seminar on Computational Methods in Quantum Chemistry, Zakopane, Poland, September, 1999 Poster