Re: [Freeon-users] Course: Linear Scaling Quantum Mechanics

[Matt Challacombe]

Dear Jose,

I have to give a summer school presentation that is probably not as
detailed your
course in the next month or so.  I'm happy to add content.  Probably my efforts
will be oriented towards transition state calculations for large
floppy problems.
If you have content already sorted, great.  If not, leave me a couple
of hooks and
I'd be happy to try and add some.

Best, Matt

On Wed, Aug 8, 2012 at 9:45 AM, Jose R. Valverde <address@hidden> wrote:
> 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