Lecture Dr. Gerd Steinle-Neumann

Dr. Gerd Steinle-Neumann

Bayerisches Geoinstitut, Germany

Electrical and thermal conducticity of metallic liquids at high pressure from ab-initio computations

December 13, 2012, at 11h00
Ghent University, Technologiepark 914 (Room SYSTeMS), Zwijnaarde
This lecture is organized with support from the WOG "Computational Modelling of Materials" of the FWO-Vlaanderen.

Stefaan Cottenier
Center for Molecular Modeling
Ghent University

PDF icon lecture_steinle_neumann.pdf625.38 KB

Lecture Dr. Michael Fischer

Dr. Michael Fischer

University College London

Modelling gas separation in zeolites and MOFs: Understanding the role of pore topology and specific interaction sites

November 23, 2012, at 11h00
Ghent University, Technologiepark 913 (Regeltechniek), Zwijnaarde
Lecture in the framework of IAP P7/05

Prof. Dr. ir. Veronique Van Speybroeck
Center for Molecular Modeling
Ghent University

PDF icon lecture_fischer_23.11.pdf146.26 KB

Workshop on Recent Developments in Green's Function Methods

On Thursday 6/9 a one day workshop on Recent Developments in Green's Function Methods is organized by the CMM at Campus Ardoyen, building 903, room Shingo. Speaking are Peter Schuck, Arturo Polls, Carlo Barbieri, Matthias Degroote, Vittorio Somà, Arnau Rios, Arianna Carbone, Dimitri Van Neck and Wim Dickhoff.

Jozef Plateauprijs 2012 voor ir. Thierry De Meyer

De Jozef Plateauprijs wordt jaarlijks uitgeschreven en bekroont een master scriptie die aan de Faculteit Ingenieurswetenschappen en Architectuur van de Universiteit Gent werd uitgevoerd.

De Jozef Plateauprijs 2012 werd uitgereikt aan: ir. Thierry De Meyer voor zijn werk "Invloed van vezelmaterialen op het halochromisme van ethyloranje: een experimentele en computationele studie". Promotoren: prof. dr. ir. Karen De Clerck, prof; dr. ir. Veronique Van Speybroeck

Veronique Van Speybroeck Laureaat van de Academie in de Klasse Natuurwetenschappen

De Koninklijke Vlaamse Academie van België voor Wetenschappen en Kunsten (KVAB) heeft afgelopen zaterdag 10 december de Laureaten van de Academie bekendgemaakt voor het jaar 2011. De titel van Laureaat is de hoogste onderscheiding die de Academie jaarlijks toekent als een erkenning voor een verdienstelijke academische loopbaan tot de leeftijd van 40 jaar.

Veronique Van Speybroeck (Faculteit Ingenieurswetenschappen en Architectuur) werd uitgeroepen tot Laureaat van de Academie in de Klasse van de Natuurwetenschappen.

Veronique Van Speybroeck is hoofddocent met hoofdzakelijk onderzoeksopdracht in de vakgroep Toegepaste Fysica en stichtend lid van het interfacultair Centrum voor Moleculaire Modellering van de Universiteit Gent ( Zij verricht onderzoek binnen het domein van de moleculaire modellering en bestudeert in het bijzonder de kinetiek van chemische reacties op de nanoschaal. Haar huidig onderzoek is voornamelijk geconcentreerd rond katalytische reacties in nanoporeuze materialen. Dit onderzoek kadert binnen een prestigieuze Starting Independent Researcher Grant uitgereikt door het European Research Council (ERC).

ir. Lennart Joos nominated laureate for the IE-prizes

Four CMM-members participated in this year's edition of the IE-prizes. The IE-prizes are a yearly competition organized by AIG, in which graduated engineering master students have to convince a jury of the relevance and quality of their thesis work.

Only the 10% best students are selected for this competition, among them ir. Thomas Bogaerts, ir. Thierry De Meyer, ir. Kristof De Wispelaere and ir. Lennart Joos. All four thesises were written at the CMM and supervised by Prof. Waroquier and Prof. Van Speybroeck.

Lennart Joos was nominated as a laureate in the category 'energy, climate, environment and nature' for his thesis on the 'Influence of carbon species on the reactivity of CO on cobalt surfaces in Fischer-Tropsch synthesis'. This work is now continued in the scope of his PhD, supervised by Prof. Van Speybroeck and in cooperation with Prof. van Santen of TU/Eindhoven.

Symposium 'Challenges in Density Matrix and Density Functional Theory', April 1 to April 6, 2012 – Ghent, Belgium

This Symposium will be organized by Ghent University and the Free University of Brussels under the auspices and with the financial support of the Research Foundation-Flanders (FWO-Vlaanderen).

In 1996 a Scientific Research Network on "Quantum Chemistry: Fundamental and Applied Aspects of Density Functional Theory" was established within the FWO, now representing all Flemish Quantum Chemistry Groups, complemented with some famous groups from abroad.

In 2006, this research community was granted support for a third 5-year term. This working group has served as a local platform for the organization of the DFT 2003 Congress in Brussels, which attracted a series of outstanding speakers and more than 300 scientists from all over the world. Present members for the Flemish Community are C. Van Alsenoy / D. Lamoen (University of Antwerp), M. Waroquier / V. Van Speybroeck / D. Van Neck / P. Bultinck (Ghent University), M.T. Nguyen / R. Schoonheydt (KULeuven), M. Deleuze (Hasselt University), P. Geerlings / F. De Proft (Free University of Brussels).

For this purpose 23 internationally renowned speakers have been invited to deliver plenary (45 minutes +discussion) and invited talks (25 minutes +discussion) on various approaches. The following speakers have confirmed their acceptance to speak at this event:


J. P. Perdew (Tulane University, USA)
E. J. Baerends (Vrije Universiteit Amsterdam, The Netherlands)
D. A. Mazziotti (University of Chicago, USA)
G. K. L. Chan (Cornell University, USA)
A. Savin (Université Pierre et Marie Curie, France)
S. Grimme (Universität Münster, Germany)
D. J. Tozer (Durham University, UK)
J. Hutter (University of Zurich, Switzerland)
P. W. Ayers (Mc Master University, Canada)
T. Ziegler (University of Calgary, Canada)
W. Yang (Duke University, USA)
F. Neese (Universität Bonn, Germany)
W. Kutzelnigg (Ruhr-Universität Bochum, Germany)
D. G. Truhlar (University of Minnesota, USA)
L. Radom (University of Sydney, Australia)


K. Pernal (Technical University of Lodz, Poland)
B. Champagne (FUNDP, Namur)
A. M. Teale (University of Oslo, Norway)
M. Piris (University of the Basque Country, Spain)
J. Vandevondele (University of Zurich, Switzerland)
E. Johnson (University of California, Merced, USA)
P. Gori-Giorgi (Vrije Universiteit Amsterdam, The Netherlands)
A. Michalak (Jagiellonian University, Poland)

Also, a total of 7 contributed talks will be selected by the scientific advisory board for oral presentation.

Due to space restrictions, the number of participants is limited to 120, so early registration is advisable.

Conference website


This conference will provide an overview of the challenges remaining in the field of both density functional and density matrix theories.

Density Functional Theory (DFT) has constituted a very important breakthrough in quantum mechanics, proposing the electron density function and not the much more complicated many-electron wave function as basic carrier of information. The theorems by Hohenberg and Kohn and the Kohn-Sham ansatz brought DFT from an essentially solid state physics tool to the chemist’s desktop. In addition, there is also a growing interest in using density matrices as basic descriptors of quantum chemical systems. In Density Matrix Functional Theory (DMFT), a functional is used to relate the one particle or first order density matrix to the energy and the search of this functional is a central topic in this research area. On the other hand, the second order density matrix can also be directly variationally optimized (so-called v2DM theory). Indeed, the energy of the system as a functional of this matrix is exactly known but now the need emerges to implement non-trivial N-representability constraints in computationally rather demanding algorithms such that behind the v2DM there lies a proper wave function.

Both DFT and DMFT still face a number of challenges; for DFT, this involves, among others, the design of functionals able to accurately describe dispersion, the accurate computation of reaction energies and activation barriers of chemical reactions, the extension to include molecular dynamics and the treatment of excited states. In the case of v2DM, the main challenges lie in identifying N-representability conditions that are important for describing chemical systems, but are still computationally attractive. In DMFT, the search for functionals of ever increasing accuracy is a central topic.
This conference aims at providing a recent summary of these challenges and their possible solutions as presented by international leading authorities in the field. The relatively small size of the conference is ideal for stimulating scientific discussions on these topics and for the setup of new collaborations.

ir. Kristof De Wispelaere has been rewarded with the Solvay Prize

Ir. Kristof De Wispelaere has been rewarded with the Solvay Prize for his Master Thesis ‘Ab initio studie naar de deactivering van zeoliet- en zeotypekatalysoren in het MTO proces’, supervised by Prof. Van Speybroeck and Prof. Waroquier. Within this thesis, structure-activity relations have been investigated for various hydrocarbon pool species relevant for the Methanol to Olefin process.


Subscribe to News