University of Geneva
Department of Physical Chemistry
30, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Tel. (0041)22-379-6101; Fax (0041)22-379-6518
Theoretical Chemistry: density functional theory
* Frozen-Density Embedding Theory
* subsystem formulation of density functional theory (ground state)
* subsystem formulation of density functional theory (excited states)
* density functional for the kinetic energy
, * solvatochromism, * optical centers in solids, * IR, Raman and VCD spectra of organic molecules, * non-covalently bound intermolecular complexes, * guest molecules in porous solids, * enzymatic reactions,
* multilevel modelling
For more details, see my recentpublications and/or talks.
2019 Spring Meeting of the Swiss Association of Computational Chemists (SACC), Geneva, Feb. 14, 2019 , SACC2019_program
CHIMIE PHYSIQUE II (CHIMIE QUANTIQUE) (second year).
COMPUTATIONAL CHEMISTRY: Methods and Applications (fourth year).
Frozen-Density Embedding Theory for Multi-level Simulations Lecture at Virtual Winter School on Computational Chemistry, Jan. 18-20, 2017 .
Density Functional Theory for Chemistry Students. Ecole Politechnique Fédérale de Lausanne, summer semester 2016
Dr. Cristina Gonzalez Espinoza: Development of FDET based methods (Nov. 2018).
Mingxue Fu : Development and applications of FDET based methods (Nov. 2018).
Yann Gimbal-Zofka : Development and applications of FDET based computational methods (PhD project, Since May 2018).
Elias Polak: various aspects of mathematical Fundations of Density Functional Theory (MSc project since Sept. 2017, PhD project since Oct. 2018)
Niccolo Ricardi: Advanced applications of Frozen-Density Embedding Theory based methods (PhD project since Sept. 2017)
Alexander Zech: Development of FDET based methods for exited states (PhD project, since Oct. 2014).
Interested in joining the team as a Ph.D. student? Contact me directly by e-mail.
Former team members and long-term visitors:
Marie Humbert-Droz: Dependence of the FDET results on the choice of the frozen electron density (Master project, Spring 2012); Excited states of chromophores in hydrogen-bonded clusters (PhD project, Jan. 2013-July 2017 - Now at Stanford University).
Mojdeh Banafsheh: analytical solutions of FDET equations and improvements of approximations to the density functional of the embedding potential (PhD project since April. 2015)
Axel Castillo: Modeling photophysical and photochemical processes (MSc project 2015/16)
Emilie Chalaye :Applications of FDET based methods (PhD project, since Aug. 2014).
Dr. Andrey Laktionov : simulating solvent effects on electronic properties (Dec. 2014-June 2016)
Dr. Sapana Shedge: simulating UV/Vis spectra in liquids and in biological environments (COST fellow, Sept. 2012 - Sept 2014)
Xiuwen Zhou: modelling chromophores in liquids and in porous solids (Ph.D. project July 2010 June 2014 (now at Univerity of Quinsland, Brisbane, Australia))
Dr. Lyuben Zhechkov: Development of robust methods for generating frozen density for FDET based multi-level simulations ( long-term visitor from Jacobs University Bremen (Germany), Nov. 2013- May. 2014).
Piotr de Silva : a) Construction of reference non-additive kinetic potentials of FDET, b) Development of density based bonding descriptors (SEED) (exchange PhD student from Jagiellonian University, Cracow, Poland, May. 2011- Oct. 2013). (Now Faculty at Technical University of Denemark ),
Nirmal Ram: modelling hydrogen-bonded materials (Fellow of the "Bourse de la Confederation" Sept. 2012 - Sept. 2014)
Cesar Beuchat: (moved to University of Geneva, Dept. Organic Chemistry ), electronic properties of ligands of rare-earth centers in liquid cristals, Ph.D. project co-directed with Prof. L. Gagliardi 2010-2013)
Giovanni LiManni: (moved to University of Minnesota) (Ph.D. project co-directed with Prof. L. Gagliardi 2010-2013)
Jakub Kaminski: (moved to CalTech) (i) applications of subsystem forrmulations of density functional theory to study energetics of non-covalently bound intermolecular complexes, (ii) applications of the orbital-free embedding formalism to study electronic structure of embedded molecules, (iii) approximations to the bi-functional of the non-additive kinetic energy, (iv) combination of statistical theory of liquids with orbital-free embedding for multi-scale modelling of solvatochromism. (Ph.D. project 2006-2010)
Georgios Fradelos : orbital-free embedding based computer simulations of electronic structure in condensed phase: a) the effect of hydrogen-bonded environment on vertical excitation energies in chromophores, b) magnetic properties of embedded radical molecules. (Ph.D. project Nov 2007-Sept. 2011)
Dr. Shampa Bhattacharyya: visitor (Octobre 2006 - May 2008)
Yves Bernard: Kinetic energy in four-electron systems: (Master project, spring 2006).
Marcin Dulak: (moved to Technical University of Denmark): (i) development, testing, and applications of the new computer implementation of the orbital-free embedding formalism (program deMon2K-KSCED), (ii) applications of the Kohn-Sham method to study vibrational properties of organic molecules in gas- and condensed phases. (Ph.D. project, April 2002 - April 2006).
Dr. Rouslan Kevorkiants: (moved to Ecole Normale Superieure de Chimie Montpelier): applications of the orbital-free embedding formalism to study potential energy surfaces for encapsulated molecules (post-doctoral fellowship within the European COST project founded by Swiss OFES, Oct. 2004- Oct. 2005).
Fabien Tran: (moved to Technical University Vienna): development of new approximations to the kinetic energy functional, application of the subsystem based formalism in DFT to weakly bound intermolecular complexes (Ph.D. project, 2000-2005).
Delphine Bas : VCD spectra of the helicene molecule (part of a Ph.D. project, May 2001-July 2005).
Waldemar Szczepanik: Encapsulated transition metals and metal clusters (exchange PhD student from Jagiellonian University, Cracow, Poland, Oct. 2005- April 2006).
Monica Leopoldini: Spin-state of the transition-metal containing center in the Nitrate Reductase enzyme (exchange PhD student from University of Calabria, Cosenza, Italy, automne 2004).
Juan Maria Garcia Lastra : optical properties of transition-metal impurities in solids (exchange PhD student from University of Cantabria, Santander, Spain, summer 2003). (Now Faculty at Technical University of Denemark ),
"Embedding Symposium" at the 9th Congress of International Society of Theoretical Chemical Physics, 17-22 July 2016, Grand Forks, North Dakota, USA
CECAM Workshop: Density-based embedding for multiscale simulations, 24-27 March 2014, Lausanne, Switzerland
Oct. 2013, The Royal Swedish Academy of Sciences awarded Martin Karplus, Michael Levitt, and Arieh Warshel Nobel Prize in Chemistry: "for the development of multiscale models for complex chemical systems"
Summer School on Theoretical Spectroscopy: CODECS Summer School, 26-31 August 2013, Geneva, Switzerland
Feb. 2013, publication of the book: Recent Progress in Orbital-Free Density Functional Theory (Recent Advances in Computational Chemistry) edited by T.A. Wesolowski and Y.A. Wang
Orbital-Free Density Functional Theory, and its Applications to Large-Scale Materials Simulations (Y.A. Wang, C.J. Garcia-Cervera, T.A. Wesolowski, J.D. Gale, organizers)
Symposium at: The 2010 International Chemical Congress of Pacific Basin Societies , 15-20 December, 2010, Honolulu, Hawaii, USA
Orbital-Free Density Functional Theory, 23-24 July, 2008, Vancouver, Canada
Symposium at the: 6th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) , July 19-24, 2008, Vancouver, Canada
Explicit density functional of the kinetic energy in computer simulations at atomistic level.
Symposium at the: International Conference of Computational Methods in Sciences and Engineering, Loutraki, Korinthos, Greece, 21-26 October 2005
DFT2005, Sept. 11-15, 2005, Geneva (Switzerland) Computer modelling of atoms, molecules, and materials using approximate functionals of the kinetic energy, 31 July - 2 August, 2002, CECAM, Lyon, France Third International Workshop of deMon developers, 2-6 April 2002, Geneva, Switzerland
If you have any questions, you can mail me at Tomasz.Wesolowski@unige.ch.
Write in Polish, English, German, French, or Russian. Response will be in Polish or English.