[Freeon-users] Course: Linear Scaling Quantum Mechanics

[Jose R. Valverde]

Dear friends, at last I found time to prepare the announcement for
the course on Linear Scaling Methods in Quantum Mechanics. It is
conceived as a practical, hands-on course on *how to use* the tools,
not on the mathematical intricacies -which I think would have less
appeal.

In the end I settled for covering several tools, not just FreeON,
mainly because I'd like first to solve a few practical issues
(I was close to, but then the trip to Uppsala, the courses on
Biostatistics, Phylogeny, and the course and Workshop on Metagenomics,
and now an UNESCO course on NGS in Kenya, kept me for rounding it
off). Hopefully I will get the final work done in the meantime and
then I'll feel confident on producing a FreeON-only course next
(I am considering one using FreeON on the Grid).

Meanwhile, I hope you don't mind if I send the announcement to the
list. It's gonna be a hands-on tutorial introduction on how to use 
the different tools, relying on GUIs as much as possible.

- ---------------------- 8< cut here 8< ------------------------- -

        The CYTED network on Free Software for Life and Health 
(510RT0391, FreeBIT) is happy to announce an upcoming course on 
Computational Quantum Mechanics. The course is aimed mainly at 
scientists in the Life and Health sciences, but may be of interest 
to other scientists from e. g. Nanotechnology, Physics or Chemistry.

        Please, help us spread the announcement to potentially
interested scientists.

        The full announcement follows and the course poster (PDF)
is attached.

- ---------------------------------------------------------------
            LINEAR SCALING METHODS IN QUANTUM MECHANICS
            ===========================================

        LSM                 Linear Scaling Methods
            CQC                 Computational Quantum Chemistry
                LSH                 Life and Health Sciences

This is a hands-on, practical introductory course on the use of novel 
Linear Scaling Methods in Quantum Mechanics, with a special emphasis 
towards their application in the Life and Health Sciences for modeling
large systems like protein-drug interactions.


DATE AND VENUE

The course will take place at the education room in CNB/CSIC, Madrid,
Spain.

    Address: Centro Nacional de Biotecnologia, CSIC
             National Biotechnology Center, CSIC
             Campus U. Autonoma, C/Darwin, 3
             28049, Madrid, SPAIN.

Date:
    November 19-23, 2012

Times:
    9:00 to 17:00h


INTRODUCTION

Novel Linear Scaling Methods allow us to simulate systems with thousands
of atoms using Quantum Mechanics methods. These developments enable 
unprecedented study of large molecular systems in Physics, Chemistry,
Nanotechnolgy and, most specially, the Life and Health Sciences.

This course will take a hands-on approach with minimal mathematical
coverage (though we will enumerate the main literature) to introduce 
common tools and techniques related to modern Linear Scaling methods in
Quantum Mechanics, building on examples derived from the Life and 
Health Sciences.

Note that we will exclusively make use of free software for this course,
with the main goal of ensuring you can bring back with you, and apply, 
any and all knowledge acquired during the course.


TARGET AUDIENCE

This is a course aimed to practitioners of Molecular Simulations, with
special emphasis in the Life and Health Sciences. The main targets for
this course are therefore scientists, post-docs or PhD students working
in computer-assisted molecular simulations, primarily in the Life and
Health Sciences, but may also appeal to scientists working in Computational 
Quantum Chemistry, Nanotechnology and in theoretical Quantum Physics.


COURSE SYLLABUS

    Day 1:  Introduction
            UNIX/LINUX
            CQM
            LSM in CQM      
            Visualization

    Day 2:  Semi-empirical Quantum Mechanics
            Gabedit
            OpenMOPAC
    
    Day 3:  Density Functional Theory
            GDIS
            SIESTA
            
    Day 4:  Classical QM
            ErgoSCF
            FreeON
    
    Day 5:  Quantum Dynamics
            Gabedit/MOPAC
            FreeON
            SIESTA



REQUISITES

Participants should be familiar with the basic techniques used in Molecular
Simulations. As we will use a practical approach with minimal theoretical
content, participants do not need in-depth knowledge of Quantum Mechanics,
but familiarity with the basic concepts (at least at a sophomore level) is 
advisable.

We will provide a USB key with a virtual machine containing demonstrated 
software,
but participants are advised to bring their own laptop to the course, although
we could provide access to old laptops to be used as terminals if needed.



MORE INFORMATION

Visit the course web page: 

http://www.free-bit.org/freebit-activities/freebit-meetings/Linear-scaling-quantum-2012

or contact the course organizer, Jose R Valverde (jrvalverde @ cnb . csic . es)


INSCRIPTION

The course is being sponsored by CYTED through the Network for Free Software 
in the Life and Health Sciences, as such there are NO INSCRIPTION COSTS, but
registration is limited to 15 participants to ensure quality. Please, do not 
apply if you are not serious about coming as you would be leaving other 
interested participants out.

    Limit:  15 participants

    Cost:   Zero. Nil. Niente. Nada. (covered by CYTED)

    Deadline for application:   September, 30, 2012.

    Procedure: send an e-mail before the deadline using
    
        To:         address@hidden
        Subject:    2012-CNB-LSCQM
        Text:
    
        Full name:
        Institution:
        Short CV (1 paragraph):
        Interest:
        Will bring own laptop (y/n)?

Please, note that while we have funds to cover inscription costs, we do NOT
have funds to cover travel/accommodation expenses.


-- 
                        EMBnet/CNB
                Scientific Computing Service
        Solving all your computer needs for Scientific
                        Research.

                http://bioportal.cnb.csic.es
                  http://www.es.embnet.org

Poster.pdf
Description: Adobe PDF document