deMon-2k and deMonNano tutorial
IDRIS, Campus Universitaire d'Orsay Rue John Von Neumann Bâtiment 506 BP 167 91403 ORSAY CEDEX FRANCE
REGISTRATIONS ARE NOW CLOSED
Computational biology, materials science, and nanoscience often benefit from quantum chemical modeling giving quantitative information on large and complex systems including, for example, energy changes, accurate microscopic structures, ligand binding energies and spectroscopic parameters. This task demands programs that can perform calculations with a reasonable accuracy in a reasonable amount of time.
The deMon family constitutes a system of programs developed around density-functional theory (DFT) for calculations on atoms, molecules, clusters, and solids.
deMon2k is an efficiently parallelized program for solving the Kohn-Sham equations based on Gaussian-type atomic orbitals.Important features include unique high-performance engine for solving the Kohn-Sham equations (traditional or constrained DFT), Born-Oppenheimer MD simulations module, efficient MPI parallelization, and innovative algorithms for the calculation of molecular properties including, but not limited to, static and dynamics polarisabilities, NMR chemical shifts, EPR, NEXAFS, XES, NQR, IR, and UV-VIS spectra, and various types of population analysis. QM/MM calculations are also possible with either a molecular mechanics module implemented inside deMon2k or using an external interface with CHARMM or AMBER (for example).
deMon-nano provides the next level up in a multi-scale modeling scheme by providing a modern implementation of the density-functional tight-binding (DFTB) approach, including self-consistent charge (SCC), dispersion and polarization corrections, and the treatment of excited states through the DFTB-CI method. Several molecular dynamics approaches (such as Car-Parrinello, path integral and parallel tempering) will soon be available.
The tutorial in mainly intended for young researchers (advanced master and graduate students, post-doc) but more experienced scientists may also apply. Please do not hesitate to contact the organizers for any complementary information.
We do not plan registration fees. Lunches, coffee breaks will be taken in charge by the orgnaizing committe. We will also cover a large part of the hotel fees.
The maximum number of participants will be 35. Deadline for registration is set to May 22th.
The tutorial will end Saturday 20th around 3pm.
The tutorial will be organized at at IDRIS (http://www.idris.fr/eng/) in Orsay (France), near Paris, a few months after the releases of new public versions of the programs (Winter 2014). The tutorial will be divided into two parts, namely (i) a set of theoretical courses emphasizing key concepts needed to understand how to use the programs and (ii) a hands-on part of the course consisting partly of tutorials and partly of group projects on small scientific problems (see below).
The theoretical lectures will take place in the morning and will cover a consistent arrays of topics that are necessary for an efficient use of the programs:
- Generalities and historic of DFT (Hohenberg and Kohn theorems, Kohn-Sham approach...). (Dennis Salahub). Modern methodologies for solving the KS equations (Resolution of the Identify, variational density fitting, parallelization techniques...) (Andreas Köster)
- Auxiliary Density Perturbation Theory (ADPT); application to the calculation of molecular properties (Andreas Köster). Calculation of NMR and EPR parameters by DFT (Vladimir Malkin and Olga Malkina)
- Time-Dependent DFT for simulating electronic spectra (Mark Casida). Inner-shell spectroscopies (NEXAFS, XES) (Lars Pettersson)
- Ab initio molecular dynamics simulations (Born-Oppenheimer MD, Car-Parrinello MD, thermostats for NVT simulations). (Patrizia Calaminici)
- Modeling complex molecular systems:
5.1 DFT/MM approaches (subtractive and additive schemes, embedding techniques, treatments of QM-MM boarders, type of DFT/MM calculations available with deMon2k)…) (Isabelle Navizet)
5.2 DFTB (basic theory, self-consistent-charge…) (Augusto Oliveira)
Every afternoon will start by a 2h practical class during which the participants will learn how to use the programs on simple cases related to the theoretical classes.
The second parts of the afternoons will be devoted to specific projects that will be prepared by the orgnaizers: each participant will be proposed to work on a project of his choice, by groups of a few people (2-3). These projects will deal, for example, with reactivity studies (organic chemistry reactions, homogeneous or heterogenous catalysis, electron transfers...), with the calculations of spectroscopic observables (UV-Vis transitions, NMR, EPR, NQR, IR...), with the analysis of electronic structures (Atom-In-Molecules analyses, Electron Localization Function, Non-Covalent Interactions) or with extensive explorations of the conformation space of molecular aggregates. These different projects will mobilize the various capabilities of the deMon2k and deMon-nano programs. A booklet describing the projects will be sent to the participants before the tutorial takes place (probably in May).
The last day will be organized in Paris a mni-symposium during which the participants will have the opportunity to present the results of their projects.
The tutorial will take place at IDRIS. Each participant will have access to substantial computational ressources provided by the orgnaizers' Labs.
In addition once completing the deMon licence, each participant will receive a USB flash disk with a copy of the deMon programs which (s)he can install on his (her) laptop computers.
Fabien Cailliez ( Université Paris-Sud ) - Organiser
Mark E. Casida ( University of Grenoble ) - Organiser
Tzonka Mineva ( Insitut Charles Gerhardt, 5253 CNRS, Ecole de Chimie de Montpellier ) - Organiser
Jean-Philip PIQUEMAL ( Sorbonne Université ) - Organiser
Eve Ranvier ( Laboratoire de Chimie Physique ) - Organiser
Mathias Rapacioli ( University of Toulouse and CNRS ) - Organiser
Aurélien de la Lande ( CNRS-University of Paris-Sud, Orsay ) - Organiser