ED 470 * Ecole Doctorale
* Chimie de Paris Sud *

Summer school : Density Functional Theory

mercredi 4 mars 2015.


A summer school dedicated to the theoretical and pratical aspects of density functional theory will be held in Orsay (June 15-20).


The course includes an intensive week of lecturers and student activities directed by :
- Dennis Salahub : Generalities and historic of DFT, Hohenberg and Kohn theorems, Kohn-Sham approach...)
- Andreas Köster : Modern methodologies for solving the KS equations (Resolution of the Identify, variational density fitting, parallelization techniques...). Auxiliary Density Perturbation Theory (ADPT) ; application to the calculation of molecular properties.
- Vladimir Malkin : Calculation of NMR and EPR parameters by DFT.
- Mark Casida : Time-Dependent DFT for simulating electronic spectra.
- Lars Petterson : Inner-shell spectroscopies (NEXAFS, XES)
- Patrizia Calaminici : Ab initio molecular dynamics simulations (Born-Oppenheimer MD, Car-Parrinello MD, thermostats for NVT simulations).
- Isabelle Navizet : DFT/MM approaches (subtractive and additive schemes, embedding techniques, treatments of QM-MM boarders, type of DFT/MM calculations available with deMon2k…) 
- Augusto Oliveira : DFTB (basic theory, self-consistent-charge…)

The practical classes will serve in part to illustrate the theoretical classes by running simple test cases with the programs deMon2k and deMon-nano. Afternoon sessions will be devoted to work on specific projects. Each participant will be proposed to work on one or two projects of his choice, eventually by groups of a few people. The last day will be organized a mini-symposium in Paris during which the participants will have the occasion to present their results.


Download the flyer here.
Check the website here.


Registration is free of charge. The deadline for registration is April 30th. The maximum number of participants will be set to 50.


Local contacts : Aurélien de la Lande (aurelien.de-la-lande@u-psud.fr) and Eve Ranvier (eve.ranvier@u-psud.fr)

 


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