Psi-k - Ab initio (from electronic structure) calculation of complex processes in materials

Electronic Structure:Principles and Applications (ESPA2004)

PROPOSAL FOR THE (PARTIAL) FUNDING BY THE ESF-Ψk PROGRAMME
OF THE WORKSHOP "ESPA2004" TO BE HELD IN VALLADOLID (SPAIN)
from 15 to 17 September 2004.

1. Title and purpose of the workshop, with names and addresses (including email) of the organisers.

TITLE: Electronic Structure:Principles and Applications (ESPA2004)

Purpose: It is intented to consolidate an existent forum of spanish theorist on computational chemical-physics in a more international context by increasing the participation of scientist from other countries. Aside from this general purpose, the present edition of the Workshop will dedicate special attention to the methods and theoretical applications dealing with chemical reactivity studies, as well as to recent advances in DFT, its applications in chemistry and how comparison with experiments behaves. Additionally, other techniques applied in the study of the molecular structure, heterogeneous catalysis, biomolecules, chemistry of transition metal systems, etc...will be addressed.

Organisers:
Antonio Largo
Departamento de Quimica Fisica.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

Luis C. Balbas
Departamento de Fisica Teorica, Atomica y Molecular.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

Inmaculada Martin
Departamento de Quimica Fisica.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

Carmen Barrientos
Departamento de Quimica Fisica.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

Carmen Lavin
Departamento de Quimica Fisica.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

Pilar Redondo
Departamento de Quimica Fisica.
Universidad de Valladolid
47011 Valladolid. Spain.
e-mail:

2. The scientific content and why a workshop would be useful at this time

The spanish theoretical chemistry community has experienced a great advance during the last two decades in Spain. This growing activity has been motivated, in part, by the intense docent and research work of a group of outstanding scientists working in this field at several Universities and Research Centers (CSIC mainly), as well as by the huge increment of computational resources during the same period. On the other hand, the increasing demand in the field of Chemistry, Physics, Biology and Farmacy of computational tools has attracted the development of new hybrid theoretical-experimental approaches. Particularly interesting is the posibility of complementarity between theoretical and experimental studies (spectroscopic, thermodynamic, kinetic, electrochemist, etc...) allowing a more global and deep perspective of the chemical problems. Actually there are more than 25 Universities in Spain where there exist consolidated groups in the various special fields. A list of the research groups involved in the present Workshop, which have confirmed their active participation by the attendance of several of their members, is the following:

To the list above it is expected to add representatives of other Universities, as was the case in previous Workshops of this series. We think that it is interesting to put in contact all these "critical masses" with themselves and, in prority, with the best international groups in the field, in order to enhance the relationships and to make a better performance of all these research potentiality possible.

The format of the Workshop will be of three full days, with morning and evening sesions. Will be given 15 talks, each 50 minutes long, 2 of them given by spanish speakers and the other 13 by foreigner oustanding researchers. Other 6 talks, each 30 minutes long, will be included at charge of joung spanish researchers. Two sessions of posters and two practical sessions ("hands on" modern ab-initio codes) are also included. Informatic resources for mailing and exchange of information (codes, files, works,..) will be available at the workshop place.

3. Tentave list of speakers

We have not yet a definitive list of possible participants which will give a talk, and we prefer include here only
the confirmed speakers.

A) Speakers which have already confirmed to give a talk at ESPA-2004:

B) Here is a list of speakers in the previous workshops

ESPA-2000 (San Sebastian):
ESPA-2002 (Sevilla):


4. The number of participants is planned such as to invite or attract, also their scientific involvement, related experimentalist, code developers etc.., and young scientists in the subject.

It is expected to have at least 150 participants from 15 different countries. This expectation is based on the previous workshops:
- the 1st (Miraflores de la Sierra, Madrid), 82 participants
- the 2nd (ESPA2000, San Sebastian), 110 participants from 10 nations.
- the 3rd (ESPA2002, Sevilla), 150 participants from 15 nations.


5. Plan for a tutorial element and for attracting new researchers into the subject of the workshop.

This workshop intents to be an incentive for the participation of PhD students from the different spanish and european groups, and to do that we will offer grants covering different aspects to attend the workshop.
During the first workshop of this series, held in Miraflores de la Sierra (Madrid-1998), the idea was proposed to elaborate an inter-universitary PhD program following the normative and directives of the Spanish Ministery at that moment. That initiative turned out to be fruitful and became reality when in 1999 the National Spainish PhD program in Theoretical and Computational Chemistry started, involving 12 Universities. The docent content of these courses was developed intensively during four weeks in January-February 1999 at the University Jaume I of Castello. That PhD program has been succesfully continued during the periods 2000/2001 (Valencia), 2001/2002 (Salamanca), and 2002/2003 (Madrid, UCM),increasing the number of participant universities to 18. In the present edition 2002/2003 the coordinator of that PhD courses is Prof. Antonio Largo of the Chemistry-Physics Department of the University of Valladolid.

For the present or past students following these PhD program on Theoretical and Computational Chemistry, the workshop ESPA2004 will constitute an oportunity to known from first hand the more recent tendencies and, for mostly of them, will be the first international workshop that they are going to attend. In the previous ESPA2002 (Sevilla) an amount of 30 PhD students could attend the workshop granted by the organization of the workshop. In the present ESPA2004 we will offer again 30 grants for PhD students on fields related to theoretical computational chemistry and physics. We also will add some practical sesions to run examples of interes within high level computer codes.

We think that, in addition to the specific scientific value of the workshop, this workshop includes a very important educational goal for the formation of new researchers in the field.

6. Budget, expresed in Euro, and how much is applied for from the ESF Ψk Programme.

I. Travel costs for the invited speakers :
500 Euros/person x 21 speakers........10500 Euro
(The estimate average 500 Euros/person take into
account that some speakers come from Spain)

II. Hotel and meals for invited speakers (average 3 days):
400 Euros/person x 21 speakers.........8400 Euro

III. General organization costs :

a) Documentation for the participants:
18 Euros/participant x 150 participants..2700 Euro
b) Lunch, coffee-breaks, other general costs(*):
30 Euros/participant x 150 participants..4500 Euro
c) Rent of Congress Palace:
1290 Euros/day x 3 days..................3870 Euro
(*) Edition of communications book, audio-video media,
loading gestion, local transport,...

IV. Grants for PhD students:
180 Euros/grant x 30 grants...............5400 Euro

TOTAL COST...............................35370 Euro
AMOUNT APPLIED FOR FROM THE ESF Ψk Programme: 9000 Euro

The regitration fee will be about 180 Euro for students and 250 Euro
for other participants (except for invited speakers).

7. Other organisations which will be applied to co-sponsorship and additional funding.

a) Spanish Ministery for Science and Technology: Programme "Acciones Especiales" for organization of congress, workshops, conferences. Average finantial support 12000 Euro
b) Local Government of "Castilla y Leon" region: average 1500 Euro
c) University of Valladolid: help for workshops maximum 1200 Euro


8. Where it is hoped the workshop will be held.

In the Palace of Congress of Valladolid, belonging to the University of Valladolid and the Government of "Castilla y Leon". This place offers good quality, conference-rooms, audio-video facilities, pannels for posters, computer room, technical assistance, catering services, etc...

9. We have no specific plans for participation of USA organizations, but some individuals will be among the speakers.