5th School & Workshop on "Time-Dependent Density-Functional Theory: Prospects and Applications"

January 4th 2012 to January 18th 2012

Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/)

http://benasque.org/2012tddft/

Organizers:

E. K. U. Gross,
Max-Planck-Institut für Mikrostrukturphysik,
Weinberg 2, D - 06120 Halle, Germany
Phone: +49 3455582763
Mail: hardy_+_mpi-halle.de

M. A. L. Marques,
Laboratoire de Physique de la Matiére Condensé et des Nanostructures (LPMCN)
Université Lyon I, UMR CNRS 5586, Bâtiment Brilloin
Domaine scientifique de la DOUA, Villeurbanne F-69622, France
Mail: marques_+_tddft.org

F. Nogueira,
Dep. de Física, Faculdade de Ciencias e Tecnologia
Universidade de Coimbra and Centro de Física Computacional
Rua Larga, 3004-516 Coimbra, Portugal
Phone: +351-239410114
Mail: fnog_+_teor.fis.uc.pt
http://nautilus.fis.uc.pt/~fnog/

A. Rubio,
Dpto. Fisica de Materiales, Facultad de Quimicas U. Pais Vasco,
Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC)
Apdo. 1072, 20018 San Sebastian/Donostia, Spain
Phone: +34-943018292
Mail: arubio_+_ehu.es

A. Castro
Institute for Biocomputation and Physics of Complex Systems (BIFI),
Universidad de Zaragoza,
Edificio I+D, Calle Mariano Esquillor s/n
50018 Zaragoza, Spain
Phone: +34 976761000 ext 5354
Mail: acastro_+_bifi.es

Summary:

This proposed School & Workshop is the fifth of a very successful
series that started in 2004. The positive response to this first
event, also held in the “Centro de Ciencias de Benasque Pedro
Pascual”, from August 28th to September 12th 2004, encouraged the
organization of the sequels in the same place with an approximate
periodicity of two years (2006, 2008 and 2010). The purpose has in all
occasions been to (1) make a very intense introduction to both the
theory, the practice, and the numerical implementation of
time-dependent density-functional theory (TDDFT), mainly (but not
exclusively) oriented to young scientists willing to initiate or
strengthen their knowledge and skills on TDDFT, followed by (2) a
workshop on the subject in which all the main aspects are to be
covered by the leading experts. All the students of the school are
expected to participate in the workshop, in order to learn about the
state-of-the-art of the subject, after being exposed to the
fundamentals.

Since TDDFT is a rapidly evolving field of Science, the precise
content of both school and workshop have changed over the years –
although the format of the events has been largely unaltered. In this
occasion, for example, we plan to increase our attention on the
implementation of the density- functional based methods on the
increasingly parallel (and powerful) high performance computing
facilities – the step towards the so-called “petascale” computing.

In all occasions there has been a very large number of applicants for
the school, that has increased every edition to become more than
150. This is not only a testimony of the strong pulse of the
scientific field itself, but also of the good quality of the
school. Since we want to maximize the learning experience of the
students via a close interaction with the teachers (and also due to
the logistic limitations imposed by the hands-on tutorial), the
participants of the school will not exceed 50, as it has been in
previous editions. The total number of participants in the full School
& Workshop has been close to 110 in all occasions. It is worth
mentioning that participants came from all over the world, making this
series of schools and workshops a truly global event.

The quality of the scientific work presented in the first edition
prompted the organizers to edit a Springer Lecture Notes book with the
contributions of both speakers and teachers of the workshop and the
school, respectively. The book was carefully edited to provide a
comprehensive survey of the subject (TDDFT and related methods),
maintaining a pedagogical style. A copy of this book was then offered
to all participants in the 3rd and 4th event, and served as basic
course material for the school. In this occasion, a new book is being
prepared in advance, and it will be distributed to the participants of
this 5th School & Workshop. The need for an update of the text is due
to the fast evolving nature of the subject.

Location/Timing:

We plan to organize this event at the “Centro de Ciencias de Benasque
Pedro Pascual”, Benasque, Spain (http://benasque.org/), from January
4th, 2012 to January 18th, 2012. Benasque is a beautiful town in the
heart of the Pyrenees. The school will take place from Janary 4th (Day
0 - arrival of students for the school) to January 13th, and the
workshop will start January 13th (arrival of participants to the
workshop) and finish on January 18th (departure of all participants).

Participants:

The call for participation will be mainly directed to students and
scientists specialized on computational physics, quantum chemistry and
biophysics. We will limit the number of students to the school to 40
and participants to the workshop to less than 100, in order to ensure
a maximum interaction between all the scientists
participating. Attendance of graduate students and post-docs will be
strongly encouraged through the inclusion of short contributed talks
and a poster session. Furthermore, we will award to PhD students who
present an outstanding poster short oral presentations.

Applications/Support:
--------------------

All persons who wish to participate should fill out the application
form at:

http://benasque.org/2012tddft/

In the comments section, please indicate if you wish to participate in
the Summer Summer School or in the Workshop (or in both).

School only:

As we have a very limited number of places for the school, students
will be selected from among an open pool of applicants who have
demonstrated a strong interest in computational sciences, applied to
chemistry, physics, materials science and biology. Therefore, in order
that we can make a reasonable selection, we ask that *all* candidates
include in the comments section the following information:

*) Date of birth, gender
*) Motivation/Why they want to come (just a couple of lines is enough)
*) What is their current and previous positions (if PhD or Post-doc
   state your supervisor).

We will *not* accept applications that do not include this
information. Furthermore, we will give priority to students willing to
participate in both the Summer School and the Workshop.

We also have a certain number of grants available that cover traveling
and part of the stay in Benasque. If you want to apply for a grant,
please indicate explicitly that you wish to be supported in the
comments section, and explain why (just a couple of lines is enough).

For participants coming from the USA, please check the following
address for support:

http://www.mcc.uiuc.edu/

Tentative program for the School:

The school will be attended by a maximum of around 50 students, and
will last 9 days, with theoretical sessions (mostly) in the mornings
and practical (tutorial) sessions in the afternoons. The theoretical
sessions will consist of four 45m lectures (including discussions) per
day. The practical sessions will last for 3 hours per day and a
computer will be allocated for every two students. This will allow the
students to have some time every day for studying and talking to the
teachers. The program of the school starts with basic TDDFT, then
continues with more complex theoretical and numerical aspects of
TDDFT, and ends with an outline of some of its many
applications. Basic knowledge on ground state DFT calculations is
required. Also during the school we will address other approaches to
describe excited state properties based on either man y-body
perturbation theory or quantum-chemistry schemes.

The preliminary program is:

04/01     a:    Registration

05/01     m:    TDDFT (2 x 45m, T)
                      Overview of spectroscopies (45m, T)
                      Many-Body - GW (45m, T)
               a:    Introduction to the practical classes
                      Introduction to the codes

06/01     m:    Overview of spectroscopies (45m, T)
                      TDDFT (45m, T)
                      Many-Body - GW (45m, T)
                      Many-Body - BSE (45m, T)
               a:    Basic TDDFT code I (3h, P)

07/01     m:    TDDFT (45m, T)
                      Overview of spectroscopies (45m, T)
                      Propagation schemes (45m, T)
                      Many-Body - BSE (45m, T)
               a:    Basic TDDFT code II (3h, P)

08/01     m:    Advanced TDDFT (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      Overview of spectroscopies (45m, T)
                      TDDFT as a tool in chemistry (45m, T)
               a:    Basic TDDFT code III (3h, T)

09/01     Free day

10/01     m:    TDDFT as a tool in chemistry (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      Advanced TDDFT (45m, T)
                      Current DFT (45m, T)
               a:    OCTOPUS I (3h, P)
                      POSTER SESSION

11/01     m:    TDDFT as a tool in chemistry (45m, T)
                      Optimal control theory (45m, T)
                      Current DFT (45m, T)
                      Models for time-dependent phenomena (45m, T)
               a:    OCTOPUS II (3h, P)
                      POSTER SESSION

12/01     m:    TDDFT vs. Many-Body (45m, T)
                      TDDFT as a tool in chemistry (45m, T)
                      TDDFT as a tool in biophysics (45m, T)
                      Advanced TDDFT (45m, T)
               a:    YAMBO I (3h, P)
                      POSTER SESSION

13/01     m:    TDDFT vs. Many-Body (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      TDDFT as a tool in biophysics (45m, T)
                      Current DFT (45m, T)
               a:    YAMBO II (3h, P)
                      Final Remarks
                      Talks on Popular Science


Tentative program for the Workshop:

The 4 day workshop will start January 14, 2010 in the afternoon and
will end January 18 in the morning. It will include both invited talks
on key aspects of TDDFT (45m each), contributed talks (30m) and a
poster session. The topics will include:

* Foundations of TDDFT, new developments and challenges

* Experimental challenges

* TD-DMFT, optimal control theory and strong laser fields.

* Excited state dynamics and chemical reactivity

* Molecular Transport, open quantum systems

* Applications: nanotubes, quantum dots, nanostructures, solids and surfaces

* Biological applications

* Computational: Towards Thousands of Atoms
5th School & Workshop on "Time-Dependent Density-Functional Theory: Prospects and Applications"

January 4th 2012 to January 18th 2012

Centro de Ciencias de Benasque Pedro Pascual (Benasque, Spain; http://benasque.org/)

http://benasque.org/2012tddft/

Organizers:

E. K. U. Gross,
Max-Planck-Institut für Mikrostrukturphysik,
Weinberg 2, D - 06120 Halle, Germany
Phone: +49 3455582763
Mail: hardy_+_mpi-halle.de

M. A. L. Marques,
Laboratoire de Physique de la Matiére Condensé et des Nanostructures (LPMCN)
Université Lyon I, UMR CNRS 5586, Bâtiment Brilloin
Domaine scientifique de la DOUA, Villeurbanne F-69622, France
Mail: marques_+_tddft.org

F. Nogueira,
Dep. de Física, Faculdade de Ciencias e Tecnologia
Universidade de Coimbra and Centro de Física Computacional
Rua Larga, 3004-516 Coimbra, Portugal
Phone: +351-239410114
Mail: fnog_+_teor.fis.uc.pt
http://nautilus.fis.uc.pt/~fnog/

A. Rubio,
Dpto. Fisica de Materiales, Facultad de Quimicas U. Pais Vasco,
Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center (DIPC)
Apdo. 1072, 20018 San Sebastian/Donostia, Spain
Phone: +34-943018292
Mail: arubio_+_ehu.es

A. Castro
Institute for Biocomputation and Physics of Complex Systems (BIFI),
Universidad de Zaragoza,
Edificio I+D, Calle Mariano Esquillor s/n
50018 Zaragoza, Spain
Phone: +34 976761000 ext 5354
Mail: acastro_+_bifi.es

Summary:

This proposed School & Workshop is the fifth of a very successful
series that started in 2004. The positive response to this first
event, also held in the “Centro de Ciencias de Benasque Pedro
Pascual”, from August 28th to September 12th 2004, encouraged the
organization of the sequels in the same place with an approximate
periodicity of two years (2006, 2008 and 2010). The purpose has in all
occasions been to (1) make a very intense introduction to both the
theory, the practice, and the numerical implementation of
time-dependent density-functional theory (TDDFT), mainly (but not
exclusively) oriented to young scientists willing to initiate or
strengthen their knowledge and skills on TDDFT, followed by (2) a
workshop on the subject in which all the main aspects are to be
covered by the leading experts. All the students of the school are
expected to participate in the workshop, in order to learn about the
state-of-the-art of the subject, after being exposed to the
fundamentals.

Since TDDFT is a rapidly evolving field of Science, the precise
content of both school and workshop have changed over the years –
although the format of the events has been largely unaltered. In this
occasion, for example, we plan to increase our attention on the
implementation of the density- functional based methods on the
increasingly parallel (and powerful) high performance computing
facilities – the step towards the so-called “petascale” computing.

In all occasions there has been a very large number of applicants for
the school, that has increased every edition to become more than
150. This is not only a testimony of the strong pulse of the
scientific field itself, but also of the good quality of the
school. Since we want to maximize the learning experience of the
students via a close interaction with the teachers (and also due to
the logistic limitations imposed by the hands-on tutorial), the
participants of the school will not exceed 50, as it has been in
previous editions. The total number of participants in the full School
& Workshop has been close to 110 in all occasions. It is worth
mentioning that participants came from all over the world, making this
series of schools and workshops a truly global event.

The quality of the scientific work presented in the first edition
prompted the organizers to edit a Springer Lecture Notes book with the
contributions of both speakers and teachers of the workshop and the
school, respectively. The book was carefully edited to provide a
comprehensive survey of the subject (TDDFT and related methods),
maintaining a pedagogical style. A copy of this book was then offered
to all participants in the 3rd and 4th event, and served as basic
course material for the school. In this occasion, a new book is being
prepared in advance, and it will be distributed to the participants of
this 5th School & Workshop. The need for an update of the text is due
to the fast evolving nature of the subject.

Location/Timing:

We plan to organize this event at the “Centro de Ciencias de Benasque
Pedro Pascual”, Benasque, Spain (http://benasque.org/), from January
4th, 2012 to January 18th, 2012. Benasque is a beautiful town in the
heart of the Pyrenees. The school will take place from Janary 4th (Day
0 - arrival of students for the school) to January 13th, and the
workshop will start January 13th (arrival of participants to the
workshop) and finish on January 18th (departure of all participants).

Participants:

The call for participation will be mainly directed to students and
scientists specialized on computational physics, quantum chemistry and
biophysics. We will limit the number of students to the school to 40
and participants to the workshop to less than 100, in order to ensure
a maximum interaction between all the scientists
participating. Attendance of graduate students and post-docs will be
strongly encouraged through the inclusion of short contributed talks
and a poster session. Furthermore, we will award to PhD students who
present an outstanding poster short oral presentations.

Applications/Support:
--------------------

All persons who wish to participate should fill out the application
form at:

http://benasque.org/2012tddft/

In the comments section, please indicate if you wish to participate in
the Summer Summer School or in the Workshop (or in both).

School only:

As we have a very limited number of places for the school, students
will be selected from among an open pool of applicants who have
demonstrated a strong interest in computational sciences, applied to
chemistry, physics, materials science and biology. Therefore, in order
that we can make a reasonable selection, we ask that *all* candidates
include in the comments section the following information:

*) Date of birth, gender
*) Motivation/Why they want to come (just a couple of lines is enough)
*) What is their current and previous positions (if PhD or Post-doc
   state your supervisor).

We will *not* accept applications that do not include this
information. Furthermore, we will give priority to students willing to
participate in both the Summer School and the Workshop.

We also have a certain number of grants available that cover traveling
and part of the stay in Benasque. If you want to apply for a grant,
please indicate explicitly that you wish to be supported in the
comments section, and explain why (just a couple of lines is enough).

For participants coming from the USA, please check the following
address for support:

http://www.mcc.uiuc.edu/

Tentative program for the School:

The school will be attended by a maximum of around 50 students, and
will last 9 days, with theoretical sessions (mostly) in the mornings
and practical (tutorial) sessions in the afternoons. The theoretical
sessions will consist of four 45m lectures (including discussions) per
day. The practical sessions will last for 3 hours per day and a
computer will be allocated for every two students. This will allow the
students to have some time every day for studying and talking to the
teachers. The program of the school starts with basic TDDFT, then
continues with more complex theoretical and numerical aspects of
TDDFT, and ends with an outline of some of its many
applications. Basic knowledge on ground state DFT calculations is
required. Also during the school we will address other approaches to
describe excited state properties based on either man y-body
perturbation theory or quantum-chemistry schemes.

The preliminary program is:

04/01     a:    Registration

05/01     m:    TDDFT (2 x 45m, T)
                      Overview of spectroscopies (45m, T)
                      Many-Body - GW (45m, T)
               a:    Introduction to the practical classes
                      Introduction to the codes

06/01     m:    Overview of spectroscopies (45m, T)
                      TDDFT (45m, T)
                      Many-Body - GW (45m, T)
                      Many-Body - BSE (45m, T)
               a:    Basic TDDFT code I (3h, P)

07/01     m:    TDDFT (45m, T)
                      Overview of spectroscopies (45m, T)
                      Propagation schemes (45m, T)
                      Many-Body - BSE (45m, T)
               a:    Basic TDDFT code II (3h, P)

08/01     m:    Advanced TDDFT (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      Overview of spectroscopies (45m, T)
                      TDDFT as a tool in chemistry (45m, T)
               a:    Basic TDDFT code III (3h, T)

09/01     Free day

10/01     m:    TDDFT as a tool in chemistry (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      Advanced TDDFT (45m, T)
                      Current DFT (45m, T)
               a:    OCTOPUS I (3h, P)
                      POSTER SESSION

11/01     m:    TDDFT as a tool in chemistry (45m, T)
                      Optimal control theory (45m, T)
                      Current DFT (45m, T)
                      Models for time-dependent phenomena (45m, T)
               a:    OCTOPUS II (3h, P)
                      POSTER SESSION

12/01     m:    TDDFT vs. Many-Body (45m, T)
                      TDDFT as a tool in chemistry (45m, T)
                      TDDFT as a tool in biophysics (45m, T)
                      Advanced TDDFT (45m, T)
               a:    YAMBO I (3h, P)
                      POSTER SESSION

13/01     m:    TDDFT vs. Many-Body (45m, T)
                      Models for time-dependent phenomena (45m, T)
                      TDDFT as a tool in biophysics (45m, T)
                      Current DFT (45m, T)
               a:    YAMBO II (3h, P)
                      Final Remarks
                      Talks on Popular Science


Tentative program for the Workshop:

The 4 day workshop will start January 14, 2010 in the afternoon and
will end January 18 in the morning. It will include both invited talks
on key aspects of TDDFT (45m each), contributed talks (30m) and a
poster session. The topics will include:

* Foundations of TDDFT, new developments and challenges

* Experimental challenges

* TD-DMFT, optimal control theory and strong laser fields.

* Excited state dynamics and chemical reactivity

* Molecular Transport, open quantum systems

* Applications: nanotubes, quantum dots, nanostructures, solids and surfaces

* Biological applications

* Computational: Towards Thousands of Atoms

The updated program with the list of speakers, both for the School and
the Workshop, will be posted in the web page
http://benasque.org/2012tddft/.

Speakers will be encouraged to present their talks in an informal
style, allowing time for discussion. Also, they will be encouraged to
be pedagogical during the first half of the talk, due the mixed
character of the audience. The time for each talk will be divided into
75% for the presentation plus 25% discussion. The characteristics of
the location encourage the scientific discussion beyond the allocated
time for the talks: there is ample office space and discussion
rooms. In our previous experiences, this fact has contributed
considerably to the success of the event.
The updated program with the list of speakers, both for the School and
the Workshop, will be posted in the web page
http://benasque.org/2012tddft/.

Speakers will be encouraged to present their talks in an informal
style, allowing time for discussion. Also, they will be encouraged to
be pedagogical during the first half of the talk, due the mixed
character of the audience. The time for each talk will be divided into
75% for the presentation plus 25% discussion. The characteristics of
the location encourage the scientific discussion beyond the allocated
time for the talks: there is ample office space and discussion
rooms. In our previous experiences, this fact has contributed
considerably to the success of the event.

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