Important Dates
March 1, 2011	On-line registration begins
March 30, 2011	Call for abstracts
August 15, 2011	Early registration fee deadline
October 15, 2011	Abstract Submission Deadline
December 3, 2011	Two-day workshops begin
December 4, 2011	Inaugural Session
Contact
Quitel 2011 e-mail: quitel.2011@gmail.com Dr. Gabriel Merino (Chair) Departamento de Química División de Ciencias Naturales y Exactas Universidad de Guanajuato e-mail: gabriel.merino2@gmail.com Dr. Alberto Vela (Co-Chair) Departamento de Química Centro de Investigación y de Estudios Avanzados e-mail: avela@cinvestav.mx

Workshop ADF Quitel, Riviera Maya, December 3-4 2011
Tentative schedule
First day (Sat 3 Dec), morning session
9.00-9.30	Arrival / Installing ADF on laptops
9.30-10.00	Presentation I: the program package • Overview ADF, BAND, QUILD, (ReaxFF) • New features in ADF2010/2011
10.00-10.15	Demonstration ADF-GUI part I: • Basics
10.15-11.00	Hands-on session I: • Basics, standard GUI tutorials, easy exercises material
11.00-11.30	Coffee break
11.30-12.00	Presentation II: DFT • Principles Density Functional Theory • Accuracy of density functionals
12.00-12.15	Recent examples with ADF
12.15-14.00	Hands-on session II: • Easy/medium exercises material
14.00-15.30	Lunch
First day (Sat 3 Dec), afternoon session
16.00-16.30	Presentation III: features ADF • Fragment approach • Relativistic corrections, basis sets (complete periodic table)
16.30-16.45	Demonstration ADF-GUI part II: • New features in latest version
16.45-18.15	Hands-on session III: • Own examples, medium/difficult exercises material
18.15-18.30	Questions&Answers
Second day (Sun 4 Dec), morning session
9.00-9.30	Presentation IV: calculation of properties
9.30-11.00	Hands-on session IV: • Own examples, medium/difficult exercises material
11.00-11.30	Coffee break
11.30-12.00	Presentation V: models for chemical environment • Multi-scale (QM/MM, QM/QM) schemes (DRF, ReaxFF, DFTB, Mopac, UFF, ..) • Frozen-density embedding • Molecular dynamics, metadynamics
2.00-13.45	Hands-on session V: • Chemical environment exercises material, own examples
13.45-14.00	Q&A, Closing

Note: Lectures in yellow; practical work in orange

For the practical work, participants will use their own laptops to run the calculations. Before coming to the short-course, attendants are kindly requested to download the demo version of the code from the CRYSTAL web site (both Linux and Windows versions are available). Installation of the demo version will be also possible during the 1st day during lunch time from CD-rom.

For Linux OS, participants must download also official scripts to run the code (link) and auxiliary programs to plot band structure, DOSs and charge density maps: Crgra2006.

For Windows, a simple GUI is available to run the code. Auxiliary programs are also provided with the GUI. A postscript viewer must be installed on your laptop. We suggest you to download and install ghostscript and ghostview (link).

Participants are kindly invited to download visualization tools which will be shown during the short-course:

    

Tentative schedule
First day (Sat 3 Dec)
9.00-9.55	Translation symmetry, Space groups, Bloch functions, Fermi energy
9.55-10.50	Hamiltonians and Basis sets
Coffee Break
11.10-12.05	Total energy and energy derivatives. Geometry optimization of solids
12.05-12.55	The structure of CRYSTAL code
Lunch
14.30-16.15	Crystal Input/Output. Basis features (30 min). How to run the code & visualization tools (15 min). Single point energy calculations and related keywords (60 min).
Coffee Break
16.30-18.30	Single point energy calculations and related keywords-cont. (30 min). Geometry optimization (30 min).
Second day (Sun 4 Dec)
9.00-9.55	Lattice dynamics and related properties
9.55-10.50	One-electron properties. Spin polarized solutions. Spin densities and related properties.
Coffee Break
11.10-12.05	Vibrational frecuencies calculations.
12.05-12.55	One-electron properties: band structure, DOSs, charge density.
Lunch

Lectures will be given on basic topic related to solid state chemistry (Translational symmetry in crystals, Bloch functions, Fermi energy) and ab-initio modeling (Hamiltonians and basis sets) followed by more specific lectures related to the CRYSTAL09 code and basic type of calculations. Practical work will be based on the CRYSTAL tutorials available at the CRYSTAL web site. In particular, guided exercises will be taken from the Introductory tutorials to CRYSTAL.