TALKS

Mark E. Casida: Talks

Last updated: 6 August 2022

Mark E. Casida: Talks

As is common practice the underlined name is that of the person who actually presented the talk.

2022

  • Invited Talk
    Mark E. Casida, "Towards a Better Understanding of Solar Cells", International Congress on Molecular Electronic Structure (MES 2022), Monastir, Tunisia, 2-6 September 2022.

  • Invited Talk
     Mark E. Casida, "The Saga of Time-Dependent (TD) Density-Functional Theory (DFT): A Retrospective Review with Some Thoughts about the Future", VCCA-2022, 8-12 August 2022.

  • Master of Ceremonies
     Mark E. Casida, "Welcome to the Virtual Winter School on Computational Chemistry's Africa Calling the World Workshop", Africa Calling Symposium of the Winter School on Computational Chemistry, 5 August 2022.

  • Invited Talk
    Mark E. Casida, "In Search of Soria Moria Casida: Adventures Along the Route towards a Better Theoretical Understanding of Organic Solar Cells", 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020), 3-8 July 2022, Vancouver, B.C., Canada.

  • Invited Talk
    Mark E. Casida, "Theoretical Modeling of Molecular-Scale Processes in Organic Solar Cells", 31 August-2 September 2021, 12th Symposium on Computing pi-Cionjugated Compounds, organized by Gabriel D'Avino, Xavier Blase, and Luigi Genovese, 12-14 May 2022, Grenoble, France.

2021

  • Contributed Talk/deMon Developers' Workshop
     Mark E. Casida, "deMon2k: Density-Functional Theory (DFT) for Chemical Physicists/Physical Chemists Workbook Number 1 (Abraham's Workbook)", 31 August-2 September 2021, 20th deMon developers workshop, a virtual workshop organized by J. Cuny, A.M. Köster, A. de la Lande, S. Krishnamurty, T. Mineva, M. Rapacioli, and D.R. Salahub.

2020

2019

  • Invited Teacher/Summer School
     Mark E. Casida, "Introduction to Time-Dependent (TD) Density-Functional Theory (DFT)", 8-10 July 2019, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland. Advanced Electronic Structure Methods in Condensed Matter Physics.

  • Invited Talk
     Mark E. Casida, "In Search of a Simple Theory: An Orbital-Based Luminescence Index for Ruthenium(II) Polypyridene Complexes",
    Theoretical and Computational Inorganic Photochemistry: Methodological Developments, Applications and Interplay with Experiments, 17-20 June 2019, Toulouse, France.

  • Contributed Talk/deMon Developers' Workshop
     Mark E. Casida, "Comparison of TD-DFTB with and without long-range correction for modeling energy and charge transfer times", 26-30 May 2019, 19th deMon developers workshop, Fréjus, France.

  • Co-organizer and Teacher/Summer School
     deMon2k and deMon-nano tutorial, 20-25 May 2019, Maison de la Simulation/IDRIS/LCP, Paris Saclay University, France. Organized by

    • Fabien Caillez (Laboratoire de Chimie Physique, Orsay, France)

    • Mark E. Casida (Grenoble Alps University, France)

    • Carine Clavaguera (Laboratoire de Chimie Physique, Orsay, France)

    • Jérôme Cuny (Laboratoire de Chimie et Physique Quantiques, Toulouse, France)

    • Aurélien de la Lande (Laboratoire de Chimie Physiue Orsay, France)

    • Tzonka Mineva (Insitut Charles Gerhardt, Montpellier, France)

    • Mathias Rapacioli (Laboratoire de Chimie et Physique Quantiques, Toulouse, France)

    • Wafa Zaied (Laboratoire de Chimie Physiue Orsay, France)

  • Mark E. Casida

    • Lecture: "Understanding Time-Dependent Density-Functional Theory"

    • Project: "Excitonic Effects in the Calculated Spectra of Molecular Aggregates by Time-Dependent Density-Functional Theory"

  • Invited Talk
     Ala Aldin M. H. M. Darghouth and Mark E. Casida,
    "TD-DFT and TD-DFTB: Learning What Works and How Well for Organic Electronics"
    Symposium in Honor of Dennis Salahub, 15th ICCMSE
     1-5 May 2019, Rhodes, Greece.

  • Invited Talk
     Ala Aldin M. H. M. Darghouth and Mark E. Casida,
    "TD-DFT and TD-DFTB: Learning What Works and How Well for Organic Electronics"
    2019 Spring Meeting of the Swiss Association of Computational Chemistry (SACC/ASCC)
     14 February 2019, Geneva, Switzerland.

  • Invited Teacher/Summer School
     Mark E. Casida, "The Role of Philosophy in Density-Functional Theory (DFT) and in Time-Dependent (TD) DFT", 5-8 February 2019, Virtual Winter School on Computational Chemistry. This school was started on the initiative of a young woman scientist, Goedele Roos, whose circumstances made it very difficult for her to attend the usual style of conferences.

2018

  • Invited Teacher/Summer School
     Mark E. Casida, "Introduction to Time-Dependent Density-Functional Theory", Thematic School on "Spectroscopies and Theoretical Chemistry: Complementary Approaches for Bioinspired Inorganic Chemistry (INSPECTHE)", L'Escandille, Autrans, Isère, France. Web Site: ARCANE

  • Invited Teacher/Summer School
     Mark E. Casida, "Time-Dependent Density-Functional Theory", 5th African School on "Electronic Structure Methods and Applications" (ASESMA-2018), Addis Ababa, Ethiopia, 22 October - 2 November 2018. Web Site: ICTP

  • Contributed Talk/deMon Developers' Workshop
     Ala Aldin M. H. M. Darghouth and Mark E. Casida, "TD-LC-TDFTB Charge- and Energy-Transfer in Organic Hetereojunction Solar Cells", 5-10 June 2018, 18th deMon developers workshop, Guadalajara, Mexico.

  • Invited Teacher/Summer School
     Mark E. Casida, "Understanding TD-DFT", 31 January - 2 February 2018, Virtual Winter School on Computational Chemistry. This school was started on the initiative of a young woman scientist, Goedele Roos, whose circumstances made it very difficult for her to attend the usual style of conferences.

2018

  • Invited Teacher/Summer School

    • Mark E. Casida, "Understanding TD-DFT", 31 January - 2 February 2018, Virtual Winter School on Computational Chemistry. This school was started on the initiative of a young woman scientist, Goedele Roos, whose circumstances made it very difficult for her to attend the usual style of conferences.

2017

  • Invited Talk/Workshop

    • Hemanadhan Myneni and Mark E. Casida, "On the Calculation of Δ < S2 > for Electronic Excitations in Time-Dependent Density-Functional Theory", 17-21 July 2017, Telluride Science Research Center (TSRC) on Excited States: Electronic Structure and Dynamics, Telluride, Colorado, USA.

  • Invited Teacher/Summer School

    • Mark E. Casida, "Linear Response: Part I" and "Linear Response: Part II", 11-15 July 2017, Telluride Science Research Center (TSRC) on Time-Dependent Density Functional Theory, Telluride, Colorado, USA.

  • Contributed Talk/deMon Developers' Workshop

2016

  • Invited Presenter

    • Mark E. Casida, "Citation pour une Percée chimique"

    • présentation en tant que représentatif de la Division de l'Histoire de la Chimie de la Societé américaine de la Chimie (ACS) dans le cadre d'une séance "5 à 7" de l'Académie des sciences, Histoire et Philosophie des Sciences, entitulée Les multiples facettes de Lavoisier, 13 décembre 2016, à l'Académie des Sciences, Paris, France.

  • Invited Teacher/Summer School

  • Invited Speaker

    • Mark E. Casida, "Precision and Accuracy in Quantum (Photo)Chemistry"

    • ECAM workshop "State of the Art in Electronic Structure", 12-14 September 2016, Cranage Hall, Cheshire, UK, organized by Leon Petit and Make Payne, Science and Technology Facilities Council, Daresbury Laboratory

  • Seminars

    • Institute of Physical and Theoretical Chemistry, University of Würzburg, Würzburg, Germany.

      1. Mark E. Casida, "Another Tool in the Photochemistry Toolbox: Introduction to Time-Dependent Density-Functional Theory", student seminar, 13 July 2016.

      2. Mark E. Casida, "The Challenge of Photochemistry for Time-Dependent Density-Functional Theory: Defining and Overcoming Limitations", faculty seminar, 14 July 2016.

  • Invited Teacher/Summer School

    • 4th African School on "Electronic Structure Methods and Applications" (ASESMA-2016), Accra, Ghana, 13-24 Hybe 2016.

    • Web Site: ICTP The TD-DFT courses:

      1. Mark E. CASIDA, "Elementary Quantum Chemistry for Electronic Excited States."

      2. Mark E. Casida, "Time-Dependent Density-Functional Theory (TD-DFT)."

  • Teacher/Summer School

    • 8-12 April 2016, 16th deMon developers summer school tutorial, Zhengzhou, Henan Provence, China.

    • Mark E. Casida

    • Lecture: "Introduction to Time-Dependent Density-Functional Theory"

    • Hands-on: TD-DFT in deMon2k

    • Project: "Absorption Spectra of Fluoreceins from TD-DFT"

  • Contributed Talk/deMon Developers' Workshop

  • Mark E. Casida, "News from Grenoble: (i) spin-contamination in TD-DFT, (ii) intermolecular density and charge transfer"

  • Seminars

    • Mark E. Casida, "Introduction à la théorie de la fonctionnelle de la densité dépendante du temps", mardi 19 et jeudi 21 avril 2016, l'Université de Monastir, Monastir, Tunisie.

2015

  • Invited Speaker

  • Invited Golden Jubilee Speaker

    • Mark E. Casida, "The Challenge of Photochemistry for (Time-Dependent) Density-Functional Theory [(TD-)DFT]",

    • "Golden Jubilee Chemistry Conference", organized under the auspices of the Singapore National Institute of Chemistry on the Occassion of the 50th Year of Existence of the Nation of Singapore, 6-8 August 2015, National University of Singapore Socieity (NUSS) Kent Ridge Guild House, Singapore.

  • Co-organizer and Teacher/Summer School

    • Mark E. Casida

      • Lecture: "Introduction to Time-Dependent Density-Functional Theory"

      • Hands-on: TD-DFT in deMon2k

      • Project: "Absorption Spectra of Fluoreceins from TD-DFT"

    • Centre Européen de Calcul Atomique et Moléculaire (CECAM) deMon2k and deMonNano tutorial, 15-20 June 2015, IDRIS, Campus Universitaire d'Orsay, Rue John von Neumann, Bâtiment 506, BP 167, 91403 Orsay Cedex, France. Organized by

      • Aurélien de la Lande (CNRS-University of Paris-Sud, Orsay , France)

      • Mark E. Casida (University of Grenoble , France)

      • Mathias Rapacioli (CNRS - Laboratoire de Chimie et Physique Quantiques, Toulouse, France)

      • Tzonka Mineva (Insitut Charles Gerhardt, 5253 CNRS, Ecole de Chimie de Montpellier, Montpellier, France)

      • Jean-Philip Piquemal (UPMC - Université Paris 6, France)

      • Fabien Cailliez (Université Paris-Sud, France)

      • Eve Ranvier (Laboratoire de Chimie Physique, France)

  • Contributed Talk

    • Mark E. Casida, "A talk in 3 parts: (I) TD-DFT for model retinal free bases, (II) Superoperator/Equation-of-Motion Formalism, and (III) Spin-Contamination in TD-DFT'', workshop for the ORGAVOLT group supported by the French ANR, Laboratoire Ondes et Matiève d'Aquitaine, Université de Bordeaux, 9-10 June 2015.

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida, "Spin contamination in time-dependent density-functional theory excited states: deMon2k and Gaussian09"

    • 28-31 April 2015, 15th deMon developers workshop, Sofia University, Sofia, Bulgaria.

  • Invited Talk

    • Mark E. Casida, "The Challenge of Photochemistry for (Time-Dependent) Density-Functional Theory [(TD-)DFT]",

    • Workshop on "Advances in electronic structure theory", Celebrating the contributions of Andreas Savin, 27-29 April 2015, Universit´ de Pierre et Marie Curie, Sorbonne Universités, Paris, France.

  • Invited Talk

  • Invited Teacher/Summer School

      1. TD-DFT course: Mark E. CASIDA, "Introduction to Time-Dependent Density-Functional Theory (TD-DFT)"

      2. Supervision of a projet on the calculation of absorption spectra of a heme model.

2014

  • Seminar

    • Mark E. Casida, "Dressed Time-Dependent Density-Functional Theory",

    • IRSAMC Seminar, 31 August 2014, Université Paul Sabatier (Toulouse III), Toulouse, France.

  • Invited Talk

    • Mark E. Casida, "Dressed Time-Dependent Density-Functional Theory"

    • 26th Canadian Symposium on Theoretical and Computational Chemistry (26th CSTCC), 6-11 July 2014, Concordia University, Montreal, Quebec, Canada.

  • Contributed Talk/deMon Developers' Workshop

  • Invited Speaker

2013

2012

  • Seminar

  • Seminar

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory"

    • talk given in Haibin SU's group,

    • Division of Material Science, Nanyang Technical University, Singapore, 2 November 2012.

  • Contributed Talk

    • Mark E. Casida, "TDDFT/BSE Approach to Exccitons and Exciton Dissociation in Organic Electronics (A Chemist's Point of View)"

    • ORGAVOLT kick-off meeting, 30 October 2012, LOMA, University of Bordeaux, Talence, France (participation by video conference from Singapore).

  • Invited Talk

    • Mark E. Casida, "Ce n'est pas aussi simple qu'on peut croire : Rapport d'un débutant enseignant la chcimie aux étudiants internationaux à l'Université de Grenoble,''

    • Premières Rencontres Langues et Sciences: Les Enjeux linguistiques des formations ouvertes à l'international. Entre politique linguistique et politique scientifique : enseigner sa discipline dans une langue étrangère.

    • Université Stendhal (Grenoble 3) et Joseph Fourier (Grenoble 1)

    • 7 septembre 2012, Grenoble, FRANCE.

  • Invited Talk

  • Contributed Talk

    • Mark E. Casida, "La TD-DFT : une approche à la modélisation des phenomènes photochimiques et photophysiques,"

    • Journée DCM (Département de Chimie Moléculaire), Université Joseph Fourier (Grenoble I), 2 July 2012, Grenoble, FRANCE.

  • Invited Teacher/Summer School

  • Invited Teacher/Summer School

    • The 2012 African School on Electronic Structure Methods and Applications (ASESMA-2012) Eldoret, KENYA, 28 May-8 June 2012.

    • ASESMA Web Sites:

    • The TD-DFT courses:

      1. Mark E. CASIDA, "Introduction to Time-Dependent Density-Functional Theory (TD-DFT)"

      2. C. Muhavini WAWIRE, "Density-Functional Theory Study of Possible Luminescence Indices in Polypyridine Ruthenium Complexes"

      3. Ralph GEBAUER, "Theory of TD-DFT in Quantum-ESPRESSO"

      4. Raph GEBAUER, "Practical Session with TD-DFT in Quantum-ESPRESSO"

  • Invited Speaker

  • Contributed Talk/deMon Developers' Workshop

    • Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese, and Thierry Deutsch,

    • "Implementation of Time-Dependent Density-Functional Theory in the Wavelet Code BigDFT: First Results,"

    • Associated Training Session Course

    • "Time-Dependent Density-Functional Theory," 2 hours.

    • deMon developers workshop, Shanghai Jiao Tong University, Shanghai, CHINA, 12-15 May 2012.

  • Seminar

    • Mark E. Casida

    • "DFT, TDDFT: A Success Story and an Interesting Failure"

    • talk given in Haibin SU's group,

    • Division of Material Science, Nanyang Technical University, Singapore, 9 May 2012.

  • Invited Speaker

    • Bhaarathi Natarajan, Mark E. Casida, Luigi Genovese, and Thierry Deutsch,

    • "Implementation of Time-Dependent Density-Functional Theory in the Wavelet Code BigDFT: First Results,"

    • talk given in the session on Optical Properties and Spectra of Materials, co-organized by David Micha and by Irene Burghardt,

    • 52nd Sanibel Symposium, 19-24 February 2012, St. Simon's Island, Georgia, USA.

2011

2010

  • Invited Talk

    • Miquel Huix-Rotllant and Mark E. Casida

    • "Conical Intersections and Double Excitations Within Time-Dependent Density Functional Theory"

    • Miquel was invited to give a seminar by Prof. Lluis Blancafort, director of the Institut de Quimica Computacional, Universitat de Girona, 23 December 2010, Girona, SPAIN.

  • Invited Talk

    • Mark E. Casida

    • "Multifaceted Problem of Double- and Higher-Excitations in Time-Dependent Density-Functional Theory"

    • Pacifichem, Honolulu, Hawaii, USA, 15-20 December 2010.

    • In the symposium entitled the "Theory of Excited State Structures and Dynamics: Application to Organic Materials and Biosystems", co-organized by Weitao YANG (USA), Zhigang SHUAI (China), and Minhaeng CHO (Korea)

  • Invited Talk

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory: From Absorption Spectroscopy to the Challenge of Photochemistry"

    • Departmental Seminar, Department of Physical Chemistry, University of Geneva, 7 December 2010.

  • Contributed Talk

    • Bhaarathi Natarajan, Luigi Genovese, Mark E. Casida, and Thierry Deutsch

    • "Wavelet-Based Linear-Response Time-Dependent Density-Functional theory"

    • Ψk meeting, Berlin, Germany, 12-16 September 2010.

  • Invited Talk

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory"

    • Theories of Excited States in Molecules and Nanostructures, a by-invitation-only USA Department of Energy (DOE) Basic Energy Sciences Workshop, Baltimore, Maryland, USA, 13-14 June 2010.

  • Invited Talk

    • Miquel Huix-Rotllant and Mark E. Casida

    • "What Can We Learn from Dressed-Time-Dependent Density-Functional Theory for Two-Electron Excitations?"

    • CECAM Workshop entitled "Electronic Structure Challenges in Materials Modelling for Energy Applications", CECAM-HQ-EPFL, Lausanne, Switzerland, 1-4 June 2010.

  • Invited Talk/Summer School

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory (TDDFT) in deMon@Grenoble"

    • 10th deMon Developers' Workshop, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil, 17-18 May 2010.

  • Invited Talk

  • Invited Talk

    • Mark E. Casida

    • "Static and Time-Dependent Density-Functional Theory"

    • Applied Computational Intelligence Laboratory (ICA), Dept. of Electrical Engineering, Pontificia Universidade Catolica do Rio de Janeiro, Rio de Janeiro, Brazil, 11 May 2010

  • Invited Talk

  • Invited Talk

    • Mark E. Casida

    • "An overview of RPA from the Quantum Chemistry perspective"

    • Miquel Huix-Rotllant and Mark E. Casida

    • "Time-dependent density-functional theory kernels from many-body perturbation theory"

    • Multidisciplinary Workshop on RPA

    • 26-29 January 2010, Université Pierre et Marie Curie, Jussieu campus, Paris, FRANCE.

  • Invited Talk

2009

2008

  • Invited Talk

  • Contributed Talks

  • Contributed Talk

    • Mark E. Casida

    • "Conical Intersections in TDDFT", Workshop on Range-Separated Hybrids (RSH), organized by Andreas Savin and Julien Toulouse, 9-13 May 2008, Université Pierre et Marie Curie (Paris VI), Jussieu Campus, Paris, France.

2007

  • Invited Talk

  • Invited Talk

    • Mark E. Casida

    • "Troubleshooting Time-Dependent Density-Functional Theory (TDDFT) for Photochemical Modeling: Oxirane",

    • part of the Laboratory of Computational Chemistry and Biochemistry Seminar Series, Institute of Chemical Sciences and Engineering, Swiss Federal Institute of Technology (EPF) Lausanne, Switzerland, 22 October 2007.

  • Contributed Talk

    • Mark E. Casida

    • "Un peu sur la théorie de la fonctionnelle de la densité dépendante du temps (TDDFT) et sur mes projets"

    • réunion du Groupe NANOSPIN, Institut Néel, Grenoble, 20 septembre 2007.

  • Contributed Talk/deMon Developers' Workshop

    • Andrei Ipatov, Felipe Cordova, and Mark E. Casida

    • "Excited-State Spin-Contamination in Time-Dependent Density-Functional Theory for Molecules with Open-Shell Ground States"

    • 8thdeMon Developers' Workshop, co-organized by Mark E. Casida and by Annick Goursot

    • Paris, France, 31 August-3 September 2007.

  • Invited Talk

    • Mark E. Casida

    • "Troubleshooting Time-Dependent Density-Functional Theory (TDDFT) for Photochemical Modeling: Oxirane"

    • Actually I was invited as Discussion Leader in a session entitled, Photochemistry and Excited-State Dynamics. It is a special honor to be invited to be Discussion Leader in a Gordon Research Conference (GRC). Discussion Leaders play a very important role in GRCs, which requires substantial preparation. However I was asked to give a replacement talk when one of the speakers in my session had to cancel at the last minute.

    • 15-20 July 2007, Gordon Research Conference on Time-Dependent Density Functional Theory, Colby College, Waterville, Maine, USA. Chairs: Carsten A. Ullrich and Kieron Burke. Vice chair: Angel Rubio.

  • Invited Talk

    • Mark E. Casida

    • "Troubleshooting Time-Dependent Density-Functional Theory (TDDFT) for Photochemical Modeling: Oxirane"

    • 13 July 2007, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland, USA.

  • Invited Talk

  • Invited Talk

    • Mark E. Casida

    • "Troubleshooting Time-Dependent Density-Functional Theory (TDDFT) for Photochemical Modeling: Oxirane"

    • 13-17 May 2007, 5th International Symposium on Theory of Atomic and Molecular Clusters (TAMC V), Richmond, Virginia, USA.

  • Invited Talk

    • Mark E. Casida

    • "La DFT dépendante du temps :Peut-elle aider dans la modélisation des réactions photochimiques?"

    • 27 April 2007, Séminaire de Physique Théorique, Maison des Magistères, CNRS-Grenoble, FRANCE.

  • Contributed Talk

    • Andrei Ipatov, Mark E. Casida, and Felipe Cordova

    • "Contamination de spin pour états excités calculés par TDDFT pour molécules à couche ouverte"

    • Réunion générale du GdR-DFT++, 27-30 March 2007, L'Escandille, Autrans, FRANCE.

  • Invited Talk/Short Course

    • Mark E. Casida

    • A 3 seminar short course on TDDFT entitled: "Time-Dependent Density-Functional Theory for Molecular Excitations"

    • "I. Foundations"

    • "II. Conventional TDDFT"

    • "III. Many-Electron Excitations"

    • 22 February 2007, Universidad Autonoma Metropolitana-Iztalapa, Mexico City, MEXICO.

  • Invited Talk/Short Course

2006

  • Invited Talk

    • Andrei Ipatov, Felipe Cordova, and Mark E. Casida

    • "Spin-coupling and other explicit many-body effects in time-dependent density-functitonal theory"

    • Cross talks in the physics of many body systems

    • 6-8 December 2006, Institut Henri Poincaré, Paris, FRANCE.

  • Invited Talk

  • Invited Talk

  • Invited Talk

    • Mark E. Casida

    • "Theoretical Study of Spin-Crossover Compounds: Importance of the Choice of Functional for an Optimal Treatment of Different Spin States in Fe(II) Complexes"

    • Models and Theory for Molecular Magnetism

    • 18-21 July 2006, Centre Européen de Calcul Atomique et Moléculaire (CECAM), Lyon, FRANCE

  • Invited Talk

    • Felipe Cordova, Loïc Joubert Doriol, Andrei Ipatov, and Mark E. Casida

    • "Modern Photochemical Modeling: The Example of Oxirane Ring Opening"

    • Universidad de Las Americas, Puebla (UDLAP), Departamento de Ciencias Química-Biológicas

    • 8 May 2006, Puebla, Puebla, Mexico

  • Invited Talk

    • A. Fouqueau, S. Mer, N. Berkaïne, G. Ganzenmüller, Mark E. Casida L.M. Lawson Daku, A. Vargas, A. Hauser, F. Neese, M. Reiher, and T. Mineva

    • "Theoretical Study of Spin-Crossover Compounds: Importance of the Choice of Functional for an Optimal Treatment of Different Spin States in Fe(II) Complexes"

    • Guest of Tom Ziegler, Chemistry Department, University of Calgary

    • 26 April 2006, Calgary, Alberta, Canada

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Progress on Time-Dependent Density-Functional Theory (TDDFT) in deMon2k"

    • 7thdeMon Developers' Workshop

    • Kananaskis Field Station, Kananaskis Country, Alberta, Canada, 21-25 April 2006.

  • Invited Talk/Summer School

    • Mark E. Casida

    • "DFT Dépendante du Temps"

    • Formation Permanente du CNRS, VIIIe Journées Thématiques de Chimie Théorique: A Propos de la DFT, Centre Régional de Compétences en Modélisation Moléculaire,

    • 6-7 avril 2006, Faculté des Sciences et Techniques de Saint-Jérôme, Marseille, FRANCE

  • Invited Talk

    • Mark E. Casida and Andrei Ipatov

    • "Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states"

    • Frontier Applications and Developments of Density Functional Theory: A Symposium in Honor of Robert G. Parr's 85th Birthday

    • 231st ACS National Meeting

    • 26-30 March 2006, Atlanta, GA, USA.

  • Invited Talk

    • Mark E. Casida and Andrei Ipatov

    • "Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states"

    • 46th Sanibel Symposium

    • 26 February-3 March 2006, St. Simons Island, GA, USA.

  • Invited Talk

    • A. Fouqueau, S. Mer, N. Berkaïne, G. Ganzenmüller, Mark E. Casida L.M. Lawson Daku, A. Vargas, A. Hauser, F. Neese, M. Reiher, and T. Mineva

    • "Theoretical Study of Spin-Crossover Compounds: Importance of the Choice of Functional for an Optimal Treatment of Different Spin States in Fe(II) Complexes"

    • Invited speaker in a colloquium on LIESST in a FDG-funded Sfb (=Sonderforschungsbereich = Cooperative Research Center) on molecular switches.

    • 26 January 2006, Berlin, Germany

  • Contributed Talk

    • Andrei Ipatov and Mark E. Casida

    • "Excitation Spectra of Open-Shell Systems: Recent Progress with the Time-Dependent Density-Functional Theory Approach"

    • Meeting of the COST (European CO-operation in the field of Scientific and Technical Research) Chemistry Working Group for COST Action D26, "Development of Density-Functional Theory Models for an Accurate Description of Electronic Properties Possessing Potential High Non-Linear Optical Properties"

    • 13-15 January 2006, École Nationale Supérieure de Chimie de Paris, Paris, France

    • web site

2005

  • Contributed Talk

    • A. Fouqueau, S. Mer, N. Berkaïne, G. Ganzenmüller, Mark E. Casida, L.M. Lawson Daku, A. Vargas, A. Hauser, F. Neese, M. Reiher, and T. Mineva

    • "Theoretical Study of Spin-Crossover Compounds: Importance of the Choice of Functional for an Optimal Treatment of Different Spin States in Fe(II) Complexes''

  • Invited Talk/Summer School

    • Mark E. Casida

    • "Traitement des états excités : La théorie de la fonctionnelle de la densité dépendante du temps"

    • École d'été : Fonctionnelle de la densité, ESNSICAEN, Caen, France, 27 - 29 juin 2005

  • Contributed Talk

    • Mark E. Casida

    • "Corrections de Type Propagateur de Polarisation pour la Théorie de Réponse Linéaire de la Théorie de la Fonctionnelle de la Densité Dépendante du Temps dans l'Approximation Adiabatique"

    • GdR-DFT Working Session, group of Lucia Reining, École Polytechnique

    • 30 May 2005, Palaiseau (Paris), France

  • Contributed Talk

    • Henry Chermette, Carlo Adamo, and Mark E. Casida

    • "Working Group 13. Development of Density Functional Theory models for an accurate description of electronic properties of materials possessing potential high nonlinear optical properties"

    • COST Chemistry D26, Computational Chemistry, Mid-term Evaluation Conference, Fisher's Hotel, Pitlochry, Scotland, 5-8 May 2005

  • Invited Talk/Summer School

  • Contributed Talk

    • Antony Fouqueau, Sébastien Mer, Georg Ganzenmüller, Mark E. Casida, Latévi Max Lawson Daku, Alfredo Vargas, and Andreas Hauser

    • "Importance du choix de la fonctionnelle pour le traitement des différents états de spin dans les complexes de Fer(II)"

    • GdR DFT 2005 : Fonctionnelle de la densité : de la molécule aux matériaux et systèmes complexes"

    • 18-20 May 2005, Cap d'Agde (Hérault), France

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Excitation Energies from TDDFT Using Auxiliary Functions with Charge Conservation Constraint in deMon2K

    • 6th deMon Developers' Workshop

    • Dresden, Germany, 30 March - 3 April 2005

2004

    • TDDFT 2004, ACS PRF Summer School: Time-Dependent Density-Functional Theory and the Dynamics of Complex Systems

    • 5-10 June 2004, Santa Fe, New Mexico, USA.

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Fruits of a Franco-Mexican Collaboration"

    • 5th deMon Developers' Workshop

    • Tropea, Italy, 1-5 May 2004

  • Invited Talk

    • Mark E. Casida

    • "What Can Spin-Crossover in Fe(II) Compounds Tell Us About DFT?"

    • 2004 Spring Meeting of the Swiss Association of Computational Chemistry (SACC/ASCC)

    • 11 March 2004, Bern, Switzerland.

  • Contributed Talk

    • Mark E. Casida

    • "Vers l'augmentation de l'ordre d'excitation traitable par la TDDFT"

    • GDR - DFT - 2004, Rénion du Groupe de Recherche-La Théorie de Fonctionnelle de la Densité (GdR-DFT)

    • 4-6 February 2004, Centre Agelonde, La Londe Les Maures (Var), France.

  • Invited Talk

    • Mark E. Casida

    • "Towards the Incorporation of Higher-Order Excitations into Time-Dependent Density-Functional Theory"

    • Theory Department, Fritz-Haber Institute, Max-Planck-Gesellschaft

    • 15 January 2004, Berlin, Germany

  • Contributed Talk

    • Mark E. Casida

    • "Many-Electron Excitations in TDDFT: (i) The Case Against the Adiabatic Approximation (ii) Strategies for Explicit Incorporation of Many-Electron Excitations"

    • Meeting of the COST (European CO-operation in the field of Scientific and Technical Research) Chemistry Working Group for COST Action D26, "Development of Density-Functional Theory Models for an Accurate Description of Electronic Properties Possessing Potential High Non-Linear Optical Properties"

    • 9-11 January 2004, École Nationale Supérieure de Chimie de Paris, Paris, France

2003

  • Contributed Talk

    • Mark E. Casida

    • "Le Problème de l'Incorporation Explicite des Excitations Polyélectroniques dans la TDDFT"

    • Chemists' Workshop, Groupe de Recherche-La Théorie de Fonctionnelle de la Densité (GdR-DFT)

    • 7 December 2003, Université Pierre et Marie Curie, Paris, France

  • Invited Talk

    • Mark E. Casida

    • "What Can Spin-Crossover in Fe(II) Compounds Tell Us About DFT?"

    • Theoretical Chemistry, Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit, at the invitation of Evert Jan Baerends

    • 7 November 2003, Amsterdam, The Netherlands

  • Contributed Talk

  • Invited Talk

    • Mark E. Casida`

    • "Introduction to Time-Dependent Density-Functional Theory"

    • Theory Group, CINVESTAV

    • 4 June 2003, Mexico City, Mexico

  • Invited Talk

    • Mark E. Casida

    • "DFT versus CASPT2: Different but Sometimes Complementary"

    • Department of Theoretical Chemistry, Lunds Universitet, at the invitation of Björn Roos

    • 28 April 2003, Lund, Sweden

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • Users' Day: "Introduction to Time-Dependent Density-Functional Theory (TDDFT)"

    • web presentation

    • Developers' Session: "deMon Development in Grenoble"

    • 4th deMon Developers' Workshop : Workshop on Density Functional Theory, Present and Future Challenges and the deMon Developers' 4th Annual Workshop

    • Stockholms Universitet (Stockholm, Sweden), 22-26 April 2003

  • Invited Talk

    • Mark E. Casida

    • 225th ACS National Meeting,

    • "Time-dependent density-functional theory as a foundation for a firmer understanding of sum-over-states density-functional perturbation theory"

    • abstract

    • 23-27 March, 2003, New Orleans, Louisiana, USA.

    • Symposium: Recent Developments and Applications of Time-Dependent DFT and Related Ab Initio and Semiempirical Methods, co-organized by Kieron Burke and John McKelvey

  • Elisa Fadda, Mark E. Casida, and Dennis R. Salahub

    • "Assessments of the Strengths and Limitations of SOS-DFPT Throughout the Entire Range of 14,15N NMR Spectrum"

    • 3rd Annual CERMM Symposium, Concordia University

    • 10-11 January 2003, Montréal, Canada

2002

  • Invited Talk

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory for Electronic Excited States (and Related Properties)"

    • EUCO-CC4: 4th European Conference on Computational Chemistry

    • 1 - 6 September 2002, Assisi, Italy, organized by the Working Party on Computational Chemistry of the Federation of European Chemical Societies (FECS)

  • Invited Talk

    • Mark E. Casida

    • "Generalization of the Kohn-Sham Equations with Constrained Electron Density (KSCED) Formalism and its Time-Dependent Response Theory Formulation"

    • CECAM Workshop on Approximating and Applying of the Kinetic Energy Functional

    • 31 July-2 August 2002, organized by T.A. Wesolowski and H. Chermette

  • Invited Talk

    • Mark E. Casida

    • "Some Challenges for the Calculation of Excited-State Potential Energy Surfaces from Time-Dependent Density-Functional Theory"

    • CECAM workshop Exchange-correlation energy functionals: assessment and prospects

    • 10-14 June 2002, organized by G.E. Scuseria, A. Savin, and D.J. Tozer

  • Invited Talk

    • Mark E. Casida

    • "Introduction to Time-Dependent Density-Functional Theory"

    • Pacific Northwest National Laboratory

    • 6 June 2002, Richland, WA, USA.

  • Invited Talk

    • Mark E. Casida

    • invited speaker in two sessions

    • Computational Chemistry (organized by D.P. Chong and Y.A. Wang): "Some Challenges for the Calculation of Excited-State Potential Energy Surfaces from Time-Dependent Density-Functional Theory", S. Hamel, M.E. Casida, P. Duffy, and D.R. Salahub, Monday 3 June 2002.

    • Electron and VUV Photon Impact Methods: Symposium in Honour of C.E. Brion (organized by T. Leung, A. Hitchcock, and Y. Zheng): "Kohn-Sham Orbitals: Approximate? Yes, but What a Good Approximation!", Tuesday 4 June 2002.

    • 85th CSC Conference and Exhibition,

    • 1-5 June 2002, Vancouver, B.C., Canada.

  • Invited Talk

    • Mark E. Casida

    • "Aspects des calculs de chimie quantique à haute performance"

    • web presentation

    • Séminaire CIMENT

    • 20 March 2002, Grenoble, France

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "deMon-DynaRho version 3.2 (Geneva release): What is new and what is next?"

    • 3nd deMon Developers' Workshop,

    • Université de Genève (Geneva, Switzerland), 2-6 April 2002

  • Contributed Talk

    • Mark E. Casida

    • "Théorie de la fonctionnelle de la densité dépendante du temps: Rappel et défis"

    • Réunion GdR-DFT

    • 15 March 2002, Université Pierre et Marie Curie (Paris VI)

  • Invited Talk

    • Mark E. Casida

    • "Introduction à la théorie de la fonctionnelle de la densité dépendante du temps"

    • web presentation

    • Invited Seminar, hosted by the Laboratoires de Physique Théorique et de Chimie Quantique, Université Louis Pasteur

    • 8 March 2002, Strasbourg, France

  • Invited Talk

    • Mark E. Casida

    • "La théorie de la fonctionnelle de la densité dépendante du temps: Formulation moléculaire et applications"

    • Séminaire SP2M

    • 28 January 2002, CEA, Grenoble, France

2001

  • Invited Talk

    • Mark E. Casida

    • "Towards a Unified DFT Description of Electronic Excitation, Ionization, and Nuclear Magnetic Resonance"

    • 9th International Conference on the Applications of the Density Functional Theory in Chemistry and Physics,

    • 10-14 September, 2001, San Lorenzo de El Escorial, Madrid, Spain.

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Molecular Orbital Energies in Kohn-Sham Density-Functional Theory: The Exchange-Only Optimized Effective Potential Obtained for Molecules via Resolution-of-the identity Auxiliary Function Techniques"

    • 2nd deMon Developers' Workshop,

    • CINVESTAV (Mexico City, Mexico), 12-16 March 2001

  • Invited Talk

    • Mark E. Casida

    • "Molecular Orbital Energies in Kohn-Sham Density-Functional Theory: The Exchange-Only Optimized Effective Potential Obtained for Molecules Via Resolution-of-the-Identity Auxiliary Function Techniques"

    • 84th CSC Conference and Exhibition,

    • 26-30 May 2001, Montréal, Québec, Canada.

  • Invited Talk

    • Mark E. Casida

    • "Jacob's ladder for time-dependent density-functional theory: Some rungs on the way to photochemical heaven"

    • 221st National ACS Meeting,

    • 1-5 April, 2001, San Diego, California, USA.

    • Symposium: Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces,

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "Molecular Orbital Energies in Kohn-Sham Density-Functional Theory: The Exchange-Only Optimized Effective Potential Obtained for Molecules via Resolution-of-the identity Auxiliary Function Techniques"

    • 2nd deMon Developers' Workshop,

    • CINVESTAV (Mexico City, Mexico), 12-16 March 2001

2000

  • Invited Talk

    • Mark E. Casida

    • "Time-Dependent Density-Functional Theory for Calculating Molecular Electronic Spectra"

    • Physical/Theoretical Chemistry Seminar, Queen's University.

    • 14 November 2000, Kingston, Ontario, Canada.

  • Invited Talk

    • Mark E. Casida

    • "Approximate Functionals in Time-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra: Artifacts and Possible Corrections"

    • DFT 2000 Satellite Symposium of the 10th International Congress of Quantum Chemistry,

    • 11-14 June 2000, Menton, France

  • Invited Talk

    • Mark E. Casida

    • "Approximate Functionals in Time-Dependent Density-Functional Theory Calculations of Molecular Excitation Spectra: Artifacts and Possible Corrections"

    • CSC 2000, "Challenges for the New Century", Canadian Society for Chemistry National Meeting & Exhibition,

    • 27-31 May 2000, Calgary, Alberta, Canada

  • Contributed Talk

    • En tant que corésponsable (avec le professeur Tucker Carrington) du colloque La Chimie Théorique de l'an 2000: Perspectives de Développements et d'Applications du 68ème Congrès de l'Association Canadienne Française pour l'Avancement de la Science qui a eu lieu à l'Université de Montréal du 15 au 19 mai 2000, j'ai donné la conférence entitulé:

    • "La DFT dépendante du temps pour le calcul des spectres d'excitation éléctronique des molécules"

  • Contributed Talk/deMon Developers' Workshop

    • Mark E. Casida

    • "deMon-DynaRho : A Program for Calculating Electronic Excitation Spectra from Time-Dependent Density-Functional Theory"

    • 1st deMon Developers' Workshop,

    • Steacie Institute (Ottawa, Ontario, Canada), 14-19 March 2000

1999

  • Invited Talk

    • Mark E. Casida

    • "Molecular Electronic Excitation Spectra from Time-Dependent Density-Functional Theory"

    • ESMS99 Excited States in Molecules and Solids: Interplay between Experiment and Theory ,

    • 21-24 October 1999, Tarragona, Spain

  • Invited Talk

    • Mark E. Casida

    • "Reconciling of the DeltaSCF and TDDFT Approaches to Excitation Energies in DFT: A Charge-Transfer Correction for TDDFT with GGA Functionals"

    • Joint ITP/INT Workshop on Time-Dependent Density Functional Theory,

    • 15-17 April 1999, Institute for Theoretical Physics, University of California at Santa Barbara

    • On-line Workshop Proceedings: http://www.itp.ucsb.edu/online/tddft_c99/

1998

  • Invited Talk

    • Mark E. Casida

    • "Définition et extension des frontières de la DFT dépendante du temps dans le contexte des applications moléculaires"

    • 6ème Réunion des Chimistes Théoriciens Français,

    • 13 au 16 Octobre 1998, Université des Sciences et Technologies de Lille, Villeneuve d'Ascq, France

  • Invited Talk

    • Mark E. Casida

    • "Molecular Electronic Excitation Spectra from Time-Dependent Density-Functional Theory: Defining and Extending the Frontiers of TD-DFT"

    • 13th Canadian Symposium on Theoretical Chemistry,

    • 2-7 August, 1998, The University of British Columbia, Vancouver, Canada

  • Invited Talk

    • Mark E. Casida

    • "Aspects of Time-Dependent Density-Functional Response Theory for Treating Molecular Excitation Energies''

    • 38th Sanibel Symposium on Atomic, Molecular, and Condensed Matter Theory,

    • 21-27 February 1998, Ponce de Leon Resort, St. Augustine, Florida, U.S.A.

1997

  • Invited Talk

    • Mark E. Casida

    • "Time-Dependent Density-Functional Response Theory for Molecules: Focus on Functionals''

    • 213th American Chemical Society National Meeting,

    • 13-17 April 1997, San Francisco, California, U.S.A.

1996

  • Invited Talk

    • Mark E. Casida

    • "Molecular Response Properties and Electronic Excitation Spectra from Time-Dependent Density-Functional Theory''

    • 79th Conference and Exhibition of the Canadian Society for Chemistry,

    • 23-26 June 1996, Memorial University of Newfoundland, St. John's, Newfoundland, Canada.

Remonter un niveau /Up one level.