2012
Modeling and Design of Molecular Materials 2012, Sept. 10-14, 2012, Wroclaw, Poland
Orbital-free approximations for the bifunctional for the non-additive kinetic energy
Americal Chemical Society Fall Meeting, August 19-23, 2012, Philadelphia, USA
Swiss Physical Society Annual Meeting, Zurich, June 21, 2012
Frozen-Density Embedding Theory: first-principles based strategy for multi-level simulations
52nd Sanibel Symposium, Feb. 19-24, 2012, St. Simons Island, GA, USA
Interdisziplinres Zentrum fuer Wissenschaftliches Rechnen (IWR), Feb.9, 2012, University of Heidelberg, Heidelberg, Germany
2011
Modelling the effect of environment on electronic excitations in embedded chromophores
Winter School in Theoretical Chemistry 2011:
Excited State Properties
December 12-15, 2011, University of Helsinki, Helsinki, Finland
Modelling shapes of absorption bands
of chromophores in condensed phase.
"Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges" Nov. 16-18, 2011, Scuola Normale Superiore, Pisa, Italy
Electronic excitations of organic chromophores in condensed phase
"Modeling Interactions in Biomolecules V" Sept. 4-9, 2011, Kutna Hora, Czech Republic
Eliminating orbitals from Kohn-Sham DFT: orbital-free DFT and Frozen-Density Embedding Theory
"WE-Heraeus Summer School 2011: Computer Simulations on Nanotechnology for the Environment", 3-15 July, 2011, Jacobs University Bremen, Germany
Recent applications of Frozen-Density Embedding Theory based methods
"XIth worshop of deMon developers", 1-3 July, 2011, Jacobs University Bremen, Germany
Frozen-Density-Embedding Theory: stan teorii, przyblizenia i praktyczne zastosowania
Departamental talk (in Polish) on June 22, 2011
at Guminski Institute for Theoretical Chemistry, Jagiellonian University, Cracow, Poland
Modelling properties of embedded molecules using methods based on Frozen-Density Embedding Theory
Theoretical Biophysics 2011 Conference (TheoBio11),
June 8-12, 2011, Madeira, Portugal
Frozen-Density Embedding Theory and its relation to Orbital-Free DFT
"The orbital free alternative" CECAM Discussion Meeting, 30-31 May, 2011,
Institut Henri Poincare, Paris, France
Series of lectures on Frozen-Density Embedding Theory and computational methods based on it
Theoretical Chemistry
Department Of Chemistry
H. C. Oersted Institute
University of Copenhagen, May 13, 2011
Recent Developments in Frozen-Density Embedding Theory
Theoretical Tools for In Silico Spectroscopy" Action CM1003 Meeting, 13-15 April 2011, Paris, France
2010
Symposium: "Orbital-Free Density Functional Theory and Its
Applications to Large-Scale Materials Simulations" Dec. 18-20, Pacifichem 2010 Conference,
Honolulu, USA
Frontiers in the Simulation of Macromolecules, Nov. 12-14, University of Southern California,
Los Angeles, USA
California Institute of Technology, Division of Chemistry and Chemical Engineering, Nov. 9, 2010, Pasadena, USA
NAMET - New Approaches in Many-Electron Theory
20-24 September 2010
Mainz, Germany
2010 Fall Meeting of European Materials Science Society, Sept. 13-17, 2010, Warsaw, Poland
Non-empirical Treatment of Environment in Multi-level Numerical Simulations
XVth Quantum Systems in Chemistry and Physics Aug. 31-Sep. 5, 2010 in Cambridge, England.
2009
Winter School: "Multiscale Modeling and Simulation in Science",
Nordic Institute for Theoretical Physics, Stockholm, Sweden, 2-28 November 2009
MIB IV Conference, Sept. 14 - 18th, Hruba Skala, Czech Republic
Molecular Model(l)ing'09, Sept. 7th-11th, Erlangen, Germany
The orbital-free effective embedding potential: exact properties, approximations, and applications
DFT'09 Conference, Aug. 31 - Sept. 4th, Lyon, France
Multi-level computer simulations for condensed phase based on universal
embedding potential: origin, state of the development, and perspectives.
Department of Chemistry, FUNDP, Namur, Belgium, 23-03-2009
2008
Embedding a quantum mechanical system in orbital-free environment: theory and computational practice
International School for Advanced Studies (SISSA),
Trieste, 02-12-2008
Localized electronic excitations in condensed phase from orbital-free embedding calculations
Theory and Applications of Computational Chemistry 2008, 24-28 September, Shanghai, China
Embedding a quantum mechanical system in orbital-free environment:
theory and computational practice
National Institute for Nanotechnologym, Edmonton, Canada,
July 29, 2008
6th Congress of International Society for Theoretical Physical Chemistry,
Vancouver, Canada, 19-24 July, 2008, Vancouver, Canada
13th International Workshop on Quantum Systems in Chemistry and Physics, July 6-12 Lansing, Michigan, USA
Embedding a quantum chemical system in orbital-free environment
XXXIV CONGRESSO DEI CHIMICI TEORICI DI ESPRESSIONE LATINA, Cetraro, Italy, July 4-8, 2008
Department of Chemistry and Department of Physics, University of Calabria, Rende, Italy, July 3, 2008
Modeling and Design of Molecular Materials 2008, Piechowice, Poland, June 23-28, 2008
Laboratoire SPMS, CNRS UMR 8580, Ecole Centrale de Paris, France, May 14, 2008
Laboratoire de Cristallographie et de Modélisation des Matériaux Minéraux et Biologiques, Henri Poincare University, Nancy, France
Feb. 14, 2008
Orbital-free effective embedding potential: universality, exact properties, and applications
Departamento de Fisica de Materiales
E-20018 Donostia-San Sebastian, Spain,
Feb. 5, 2008
2007
Properties of the exact- and approximated orbital-free effective embedding potential
Vrije Universitait, Amsterdam, Theortical Chemistry Department, Amsterdam, The Netherlands, Nov. 21, 2007
Linearized orbital-free effective embedding potential
The deMon Developers 8th Annual Workshop,
Paris, France, Aug. 30-Sept 2, 2007
To Freeze or Not to Freeze: playing with electron density
University of Southern California, Department of Chemistry, Los Angeles, USA, Aug. 13, 2007
Classical and Quantum Approaches in Molecular Modeling, Institute for Mathematics and their Applications, University of Minnesota, Minneapolis, USA, July 23-August 3, 2007
The Third International Workshop on DFT Applied to Metals and Alloys, Incorporating The Materials Genome Project, Oran, Algeria, 2- 4 May 2007
ETHZ, Dept. Chemistry, Zurich, Switzerland, Apr. 19, 2007
Going beyond the Kohn-Sham formal framework to model electronic structure of very large systems
The final meeting of COST D26 Action, March. 29-31, 2007, Palermo, Italy
2006
Orbital-free embedding: new features of its numerical implementation
Meeting of four working groups of the COST D26 Action, Dec. 1-3, 2006, Paris (France)
IRRMA seminar, EPFL, Lausanne, Switzerland
International Conference of Computational Methods in Sciences and Engineering 2006 (ICCMSE 2006), Chania (Crete, Greece), Oct. 27-Nov 1, 2006.
Modelling and Design of Molecular Materials 2006 (MDMM2006 Conference): Wroclaw, Poland, September 10-15, 2006
Quantum Systems in Chemistry and Physics (QSCP-11), August 20-25, 2006, St. Petersbourg (Russia)
Sixth Canadian Computational Chemistry Conference (CCCC6)}, July 26-30, 2006, Vancouver, (Canada)
Density Functional Theory Beyond Kohn-Sham:ecent formal developments and applications of subsystem formulation of DFT
Subsystem formulation of DFT - deMon2K perspective
The deMon Developers 7th Annual Workshop}, Apr. 21 - 25 Apr 2006 Kananaskis (Canada)
Orbital-Free embedding: Recent developments concerning methodology and applications
Working group meeting of the COST D26 Action, Jan. 13-15, 2006, Paris (France)
2005
International Conference of Computational Methods in Science and Engineering, Oct. 21-26, 2005 in Lutraki (Greece)
Electron density partitioning as a formal basis for multi-level modelling of materials
EUROMAT2005, Sept. 4-8, 2005 in Prag (Czech Republic)
First-principles based multi-level computer simulations studies of complex materials.
Modeling Interaction in Biomolecules, Sept. 5 - 9, 2005 in Prag (Czech Republic)
Overlap between electron densities in weak intermolecular complexes - does it matter?
"Van der Waals Forces and Density Functional Theory" CECAM workshop, Lyon, France, June 13-17, 2005.
Localized electronic states in condensed phase derived from electron density partitioning.
"EXC!TiNG Symposium on Excited-state properties of solids" Mannheim, Germany, May 16-19, 2005.
"Pomeranian Quantum Chemistry and Physics Workshop. Electronic Structure of Atoms and Molecules." Pobierowo, Poland, May 12-15, 2005.
The deMon Developers 6th Annual Workshop, Dresden Technical University, Dresden (Germany), March 30th - April 3rd 2005
2004
Department of Chemistry, University of Geneva, Geneva, Dec. 2, 2004.
International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004), Athens (Greece), Nov. 19-23, 2004.
Institute of Chemical Engineering and High Temperature Chemical Processes (ICE-HT), Patras (Greece), Nov. 16, 2004.
Fritz-Haber-Institut der Max-Planck Gesellschaft, Berlin, Oct. 7, 2004.
Working group meeting of the COST D26 Action: Pau, Sept. 24-26, 2004.
Theoretical Chemistry Department, University of Calabria, Cosenza, July 15, 2004.
Working group meeting of the COST D26 Action: Paris, July 10-11, 2004.
Partitioning the electron density as a formal route towards linear-scaling
Recent applications of the formalism based on the total energy bi-functional E[rhoA,rhoB]
The deMon Developers 5th Annual Workshop Tropea, Italy, May 1-5, 2004
Unified formalism combining orbital-free embedding and linear response in DFT
Department of Theoretical Chemistry, Vrije Universitait Amsterdam, Netherlands, Feb. 25, 2004
Density Functional Theory with the total energy bi-functional E[rho_A,rho_B]: challenges, pitfalls, and pay-offs for computer simulations of complex materials.
Laboratoire de Chimie Théeorique, Université Pierre et Marie Curie, Paris, France, Jan. 13, 2004
The total energy bi-functional in Density Functional Theory: fundamental and practical aspects.
Workshop of the COST D26 action, Jan. 10, 2004, Paris, France
2003
The total energy bi-functional E[rho_A,rho_B] - A challenge for theory and a new route in modelling complex materials.
Departamento de Ciencias de la Terra y Fisica de la Meteria Condensada, Faculdad de Ciencias, University of Cantabria, Santender (Spain), Dec. 17, 2003
Electron density partitioning as a route towards accurate multi-scale modeling of complex molecular systems and materials
39th Theoretical Chemistry Symposium, Gwatt (Switzerland), September 28th - October 2, 2003
Electron density partitioning route in modeling large molecular systems at quantum mechanical level: recent theoretical developments and applications.
Modeling Interactions in Biomolecules, Nove Hrady (Czech Republic), September 15th - 20th, 2003
Variational calculations using the total energy bi-functional E[rho1,rho2]
10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Brussels (Belgium), September 5-12, 2003
Application of the total energy bi-functional E[p1,p2] to study various properties of weakly bond intermolecular complexes.
DEMON4/DFT Meetings Workshop on Density Functional Theory, Present and Future Challenges and the deMon Developers 4th Annual Workshop, 22-26 April 2003, Stockholm, (Sweden)
2002
Properties of embedded molecules derived from the calculations using the kinetic-energy-dependent orbital-free effective embedding potential
WATOC 2002, Lugano, (Switzerland), Aug. 5-9, 2002
Orbital-free embedding, successes and challenges.
CECAM workshop: Computer modelling of atoms, molecules, and materials using approximate functionals of the kinetic energy , Lyon (France) July 31- Augist 2, 2002
The link between the kinetic and exchange functionals and its practical pay-offs in orbital-free embedding
CECAM workshop: Exchange-Correlation Energy Functionals: Assessment and Prospects, Lyon (France) June 10-14, 2002
Third International Workshop of deMon developers (Thursday), 2-6 April, 2002, Geneva, (Switzerland)
Implementing the first-principles based orbital-free embedding formalism into deMon and deMon2002
Third International Workshop of deMon developers (Friday), 2-6 April, 2002, Geneva, (Switzerland)
2001
Theoretical studies of the properties of embedded molecules using the first-principles orbital-free embedding potential
Department of Physics, University of Rome "La Sapienza", 16 November 2001, Rome (Italy)
Weak intermolecular interactions in density-functional-theory: Performance of Generalized Gradient Approximation in conventional Kohn-Sham calculations and in the subsystem based approach.
Department of Physical Chemistry, University of Fribourg, (Switzerland), October, 29, 2001
Density Functional Theory beyond Kohn-Sham formalism: Application of an approximate kinetic energy functional in modeling of molecules and materials
User's Day of Swiss Center For Scientific Computations,
Sept. 20-21, 2001, Manno, (Switzerland)
Coupling a quantum mechanical subsystem with its microscopic environment by means of explicit functionals of the electron density. Theory and Applications.
CECAM Workshop: "New Methods for Combining Born-Oppenheimer ab-initio calculations and empirical force fields in large scale simulation studies",
13-15 June, 2001, Lyon, (France)
Density Functional Theory beyond Kohn-Sham formalism: partitioning the electron density in real space.
"Second International deMon Developers Workshop", 16 March 12-16, 2001, Mexico City (Mexico)
Density Functional Theory beyond Kohn-Sham formalism: partitioning the electron density in real space.
Annual Assembly of the Association of Swiss Computational Chemists,
March 2, 2001, Bern, (Switzerland)
2000
Theoretical studies of embedded molecules using a novel subsystem-based density functional approach: properties of molecules physisorbed on different surfaces.
UMR 5618 CNRS, Ecole de Chimie Montpelier, December 14, 2000, Montpellier, (France)
Theoretical studies of CO in ZSM5 zeolite. Application of a DFT method based on electron density partitioning.
Fall Meeting of the Swiss Chemical Society, October 12, 2000, Lausanne, (Switzerland)
Density Functional Theory with explicit functional of the kinetic energy: A subsystem based formalism, its computer implementation and applications
Theoretical Chemistry Department, Vrije Universitaet Amsterdam, September, 2000, Amsterdam, (Netherlands)
Partitioning the electron density in real space. Theory and Applications to Non-Covalently Bound Complexes. Part I. The CO molecule in ZSM5 Zeolite. Part II. Selected applications.
COST D9 Workshop, June 16, 2000, Fribourg, (Switzerland)
Partitioning the electron density in real space. Theory and Applications to Non-Covalently Bound Complexes.
DFT2000 Conference , 11-14 June 2000, Menton (France)
New Possibilities in Density Functional Theory: partitioning the electron density in real space. Theory and Applications.
Invited talk of short-listed candidates for the Maitre d'Enseignement et de Recherche (Assistant Professor) position at the Department of Physical Chemistry of the University of Geneva, May 25, 2000, Geneva, (Switzerland)
ACFAS annual meeting May 19, 2000, Montreal, (Canada)
New Possibilities in Density Functional Theory: partitioning the electron density in real space. Theory and Applications.
Institute of Catalysis, University Claude Bernard Lyon (in French), May 3, 2000, Lyon, (France)
1999
One-Electron Effective Potential for Embedded Electron Density: A computational Scheme Using Explicit Approximate Functionals of the Kinetic Energy
DFT99 Conference, Rome , (Italy), Sept. 6-10, 1999
One-electron Effective Potential for Embedded Electron Density: Applications of a novel density functional computational scheme to study weakly bound molecular complexes.
C4 seminar at the ETH Zurich Zurich (Switzerland), June 10, 1999
1998
Effective Potential for Embedded Electron Density: How Far We Can Go with Explicit Functionals of Kinetic Energy?
DFT Descriptors of Chemical Reactivity, Cracow, (Poland), Dec. 3-5, 1998
A Density Functional Theory Based Scheme for Studying Properties of Small Mulecules Embedded in Larger System.
34th Symposium for Theoretical Chemistry, Gwatt, (Switzerland), Sept. 20-24, 1998
1997
DFT based embedding scheme using approximate functionals of the kinetic energy. Applications to weak complexes and physisorption phenomena.
Quantum Chemistry in Materials Science: A Symposium dedicated to Dr. Paul S. Bagus on the ocassion of his 60th birthday, Groningen, (Netherlands), Nov. 21-23, 1997