Program

 

 

 

Detailed Program

International Workshop on Density Functional Theory - Present and Future Challenges

14 May Friday

8:00h - Reception
8:15h - Welcome - Hélio A. Duarte
8:30h - Prof. Dennis Salahub - deMon - Quo Vadis
9:10h - Prof. Andreas Koster - Auxiliary Density Perturbation Theory
9:30h - Dr. Gerald Geudtner - Status of the deMon 2k 3.x version

9:50h - Coffee Break

10:20h - Dr. Javier Cuervo - Implementing Path Integrals / Born-Oppenheimer dynamics in deMon
10:40h - Mr. Aurelio Alvarez - Multipole expansion of electron repulsion integrals in the asymptotic limit.
11:00h - Prof. Juliana M. A. S. Morbec - Orbital-polarization terms: from a phenomenological to a firsta-principles description of orbital magnetism in density-functional theory.
11:20h - Ms. Sapana Shedge - Extension of Non-iterative approximation to couple perturbed Kohn-Sham Approach to dipole-quadrupole polarizability.
11:40h - Prof. Sourav Pal - Comparison of the auxiliary density perturbation theory and noniterative approximation to the coupled perturbed Kohn-Sham method: Case Study of the polarizabilities of disubstituted azoarene molecules.

12:00 - 14:30h - Lunch

14:30h - Prof. Willian Rocha - Ligand Exchange Ractions involving Ru(II) complexes in aqueous solution.
14:50h - Prof. Patrizia Calaminici - Transition State Search with deMon-2k.
15:10h - Prof. Gustavo Seabra - QM/MM with SCC-DFTB in AMBER

15:30h - coffee break

16:00h - Prof. Thomas Heine - Computational Studies of nanoporous frameworks and polyoxometalates
16:20h - Dr. Aurelien de La Lande - non-adiabatic rate constants of biochemical processes: the role of electronic decoherence.
16:40h - Prof. Maurício Coutinho - Cryptolepine into DNA: a first principles study using DFT/DCACP and MP2 methods
17:00h - Prof. Yuji Takahata - Accurate claculation of C 1s core electron binding energies of some carbon hydrates and substituted benzenes.
17:20h - Retorno ao Hotel.

15 May - Saturday

8:30h - Prof. Klaus Capelle - Some variations on GGA and a new HyperGGA
9:10h - Prof. Alberto Vela - Physical and Chemical information in the Exchange dimensionless gradient and its role in functional development.
9:30h - Dr. Alexei Arbuznikov - Advances in local hybrid Exchange-correlation functionals: from thermochemistry to response properties.

9:50h - Coffee Break

10:20h - Prof. Mark Casida - The multifaceted problem of Double- and higher-excitations in TDDFT.
10:40h - Ms. Mariana Odashima -Tests of an improved Lieb-Oxford condition in PBE for atoms and molecules.
11:00h - Prof. Sam Trickey - Progress on both fronts of the orbital-free DFT agenda.
11:20h - Prof. Donqing Wei - Computational Chemsitry For Some Real Biological Problems: Personalized Drug Design, Membrane Proteins and Protein-DNA Interations
11:40h - Mr. Javier Carmona - Dynamic Polarizabilities and Hyperpolarizabilities from Time-Dependent Auxiliary Density Perturbation Theory

12:00 - 14:30h - Lunch

14:30h - Prof. Annick Goursot - Molecular dynamics for lipid molecules.
14:50h - Dr. Sandro G. Chiodo - DFT spin-orbit coupling between singlet and triplet excited states.
15:10h - Mr. José M. V. Perez - The discovery of new isomers in sodium heptamers by Born-Oppenheimer molecular dynamics.

15:30h - Coffee Break

16:30h - 17:30h - “Brain Storm” (Present and Future Challenges)- Coordinated by Prof. Dennis Salahub.

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16 May - Sunday

Excursion to Ouro Preto

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X deMon developers workshop

17 May - Monday

8:30h - Prof. A. Koster - Conceptual development of deMon2k.
9:10h - Prof. Thomas Heine - deMon-Nano

9:50h - Coffee Break

10:20h - QM/MM round table (Annick, Bogdan, Rui, Dennis).
11:00h - QM/QM' round table (Thomas, Andrea, Hélio).

12:00 - 14:30h - Lunch

14:30h - Prof. Mark Casida - TD-DFT in deMon

15:10h - Coffee Break

15:30h - Properties round table (NMR, EPR, etc) (Mark, Patrizia).
16:30h - Definition of working groups
17:00h --18:00h Working groups (4 groups).
18:00h - Diner.

18 May - Tuesday

9:00h - Dr. Gerald Geudtner - Programming strategy versus computer architecture - Multiscale calculations.
9:40h - Definition of working groups

10:00h - Coffee Break

10:30h - 12:00h Working groups (4 groups).

12:00:14:30h - Lunch

14:30h - Final report, perspectives and definition of priorities (Coordinator Prof. Dennis Salahub).
15:30h - Discussion about program development, definition of priorities, collaboration, funding.
16:30h - Final Considerations