Welcome

The Amsterdam Center for Multiscale Modeling (ACMM) is a center for theory and multiscale modeling in chemistry, physics and biology, which core is formed by the following three research groups:

The CECAM Council has chosen ACMM and the Lorentz Center to operate as one of the European CECAM nodes as of the beginning of 2010. De CECAM-NL node will promote scientific tutorials and workshops in computational chemistry, physics and biology with a special focus on applications with inherent multiscale character and on multiscale techniques. The CECAM nodes keep close ties to promote exchange of people and knowledge between the partners and research institutes around the world.

ACMM seminar by Prof. Rodolphe Vuilleumier

Friday January 19, 2018. Time: 11:00. Location: room C0.110 of the Science Park Building of the UvA (Science Park 904, Amsterdam).

Prof. Vuilleumier is affiliated with the Ecole Normale Supérieure in Paris

The title of the seminar is:
"Some Applications of First-Principles Molecular Dynamics to Earth Sciences: From Hydrothermal Sources to the Earth Mantle”

The lecture is open to everybody
Host: Evert Jan Meijer

ACMM seminar by Prof. Shirin Faraji

Thursday 26 October at 14:00, room WN-C121 of the Science Building at the Zuidas campus (De Boelelaan 1085, VU Amsterdam).

Prof. Faraji is affiliated with the University Groningen

The title of the seminar is:
""Utilizing light for repair of light-induced DNA damages: the clever mode of action of DNA photolyases”

The lecture is open to everybody.

FemEx-NL 2017

22-25 June 2017, Putten, The Netherlands,

The FemEx-NL 2017 conference that will be held under the auspices of the International Academy of Quantum Molecular Sciences. The conference is financially supported by the Netherlands Organisation for Scientific Research (NWO), the University of Groningen, the Free University of Amsterdam, the University of Amsterdam and Software for Chemistry and Materials (SCM). It is the third of a series of meetings that have the aim to act as catalyst for Female Excellence in the field of theoretical chemistry and computational modeling. The conference pays tribute to recent important developments in theoretical and computational chemistry by inviting chemists and physicists to attend lectures given mostly given by female speakers and to present their own work as oral communications or posters.

John van Geuns Fonds and ACMM eminar by Prof. dr. Damien Laage

Monday 6 March 2017 at 15.00. The location is SP C0.110

Prof. Laage is afiliated with the Ecole Normale Superieure in Paris.

The title of the seminar is:
Water dynamics in the hydration shells of biomolecules

The lecture is open to everybody.

ACMM seminar and John van Geuns lecture by Prof. Veronique Van Speybroeck

Friday, 20 Jan 2017 at 11.00 in C0.05 Science Park 904.

Prof. Van Speybroeck is director of the Center for Molecular Modeling at Ghent University (Belgium).

The title of the seminar is:
"First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials"

The lecture is open to everybody.

John van Geuns lecture by Karsten Reuter

Monday, November 28, 2016 at 15hr in room D1.116, Science Park 904.

Prof. Reuter is afiliated at the Technical University Munich, Germany

The title of the seminar is:
"Static or Dynamic? A First-Principles Multiscale Modeling Perspective on the Nature of the Surface of Operating Catalysts"

The abstract of the seminar is:
First-principles electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research. Next to the dedicated computation of thermostability, spectroscopic signals and reactivity descriptors, they are increasingly used as basis for predictive-quality multiscale modeling approaches. Corresponding approaches additionally account for meso- and macroscopic aspects like statistical interplay within the catalytic cycle or heat and mass transport in the reactor. This provides unprecedented insight into the catalytic function, be that the actual reaction mechanisms or the nature of the surface of the operating catalyst. Particularly with respect to the latter, this insight points at substantial deviations from the standard picture that analyzes catalytic function merely in terms of properties of and processes at active sites as they emerge from a crystal lattice truncation of the nominal catalyst bulk material. Instead, a highly dynamic picture is suggested with continuous reaction-induced complex (surface) morphological changes at (near-) ambient conditions or an evolving, possibly liquid-like phase behavior due to limited heat dissipation channels. Advancing multi-scale catalysis modeling methodology to scrutinize such a picture is the next grand challenge. In my talk I will sketch some first steps in this direction, in particular to describe the atomistic mechanics of morphological transitions between commensurate lattices and a non-adiabatic dissipation of released reaction heat.

The lecture is open to everybody.

Molecular Dynamics Day

11th of March 2016

The 6th Dutch Molecular Dynamics Day will take place on the 11th of March 2016 in Groningen. This meeting aims at bringing together researchers working on Molecular Simulations in the Netherlands, following the Dutch saying: "Beter een goede buur dan een verre vriend". Our previous meetings have brought together more than 60 participants from all around the Netherlands who have shared their research results with the audience.

If you want to attend, please register before the 29th of February using the following form. PhD's and Postdocs that would like to give a presentation can submit an abstract on the same form before the 22th of February.

We encourage researchers working on Biomolecular/Soft Matter/Granular systems who are applying not only Molecular Dynamics algorithms but also Monte Carlo techniques, Brownian Dynamics or any other many particle methods.

If you have any questions please send it to dutchmdday@gmail.com. If you know someone who might be interested, feel free to forward this e-mail.

Organisers:
Riccardo Alessandri (RUG)
Adrien Fredon (RUN)
Phaedon Brotzakis (UvA)
Sudeshna Roy (U-Twente)

ACMM seminar by Prof. Ali Alavi

Friday January 15 at 11.00 in SP C0.110

Prof. Alavi is director at the Max Planck Institute for Solid State Research (Stuttgart, Germany). He is also affiliated (as Professor) with Cambridge University (UK).

The title of the seminar is:
Solving Quantum Chemical problems using Quantum Monte Carlo algorithms

The abstract of the seminar is:
In quantum chemistry there are a host of methods dealing with the strongly-correlated electron correlation problem: these range from Full Configuration Interaction (FCI), to the Multi-configurational Self-consistent field (MS-SCF), and perturbation theory. In general, these methods have a strong exponential scaling, both in terms of CPU time and worse still, in terms of CPU memory, which strongly limits applicability, generally to a few electrons (fewer than 20) in a few orbitals (fewer than 20). We have developed a new class of Quantum Monte Carlo algorithms, based on a walker representation in Hilbert space, which can be used to solve many of these problems. I will describe these algorithms, including how to compute the reduced density matrices necessary for the calculation of properties, and orbital rotations for the MCSCF procedures. I will show examples of the methodology to an Fe-porphyrin, and discuss future perspectives in applications extending the method to hundreds of atoms.

The lecture is open to everybody.