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Category: List of Bases 2010 2010 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Cosponsor(s):

Psi-k Network, CECAM and DEMOCRITOS CNR-IOM

Start Time:

17 May 2010 at 08:30

Ends On:

28 May 2010

Location:

Trieste - Italy

Venue:

LB (Main Lecture Hall)

Organizer(s):

Directors: A. Foster, N. Marzari, S. Scandolo.

Description:

The development of materials and devices at the nanoscale presents great challenges, from synthesis to assembly to characterization. Ever more often, progress takes place by complementing experimental work with computational modelling, harnessing the predictive power and atomic resolution of quantum simulations to describe molecular architectures exactly at those scales - hundreds of thousands of atoms - where the most promising and undiscovered properties are to be engineered.

The College will consist of lecture cycles on the fundamentals of nanoscience and nanotechnology, and on the appropriate methodologies and algorithms needed to characterize or predict properties; this activity will be partnered by keynote experimental lectures, outlining the most promising and fascinating challenges lying ahead, and by two brief tutorials on modeling structural, electronic and optical properties from first-principles (SIESTA, Quantum-ESPRESSO).


TOPICS TO BE COVERED:

1) electronic properties at the nanoscale;
2) chemistry at the nanoscale;
3) optical properties at the nanoscale;
4) electronic and thermal transport at the nanoscale;
5) mechanical properties at the nanoscale;
6) control and assembly of nanoscale structures;
7) biological, inorganic/organic and biomimetic materials.


PARTICIPATION
Scientists and students from all countries that are members of the United Nations, UNESCO or IAEA may attend the activity. As it will be conducted in English, participants must have an adequate working knowledge of this language. Although the main purpose of the Centre is to help researchers from developing countries through a programme of training activities within a framework of international cooperation, a number of students and post-doctoral scientists from developed countries are also expected and welcome to attend.

As a rule, travel and subsistence expenses of the participants are borne by their home institutions. However, limited funds are available for some participants. Support is available only to those attending the entire activity. Every effort should be made by candidates to secure support for their fare (or at least half-fare). There is no registration fee for attending the activity.

Material:

Monday, 17 May 2010 ELECTRONIC (I)

Chairperson: S. SCANDOLO

17 May 2010
08:30
09:45
Registration and Administrative Matters - Leonardo Building, main entrance level, ground floor
01h15'
09:45
10:00
Opening Remarks
15'
Professor Fernando QUEVEDO
ICTP Director
10:00
11:00
Electronic structure: Yesterday, Today and Tomorrow
01h00'
R.M. MARTIN
Univ. of Illinois at Urbana Champaign, USA
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Computational science as nanotechnology pillar
01h00'
R. NIEMINEN
Helsinki Univ. of Technology, Espoo, Finland
12:30
14:00
Lunch break
01h30'
14:00
15:00
Magnetism at the nanoscale - Part I
01h00'
S. BLUEGEL
Quantum Theory of Materials, IFF, Juelich, Germany
15:00
16:00
Examples of electronic properties DFT and TD-DFT calculations. Explicit many-body methods.
01h00'
R.M. MARTIN
Univ. of Illinois at Urbana Champaign, USA
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Variational principles, the Hellmann-Feynman theorem, density functional theory
01h00'
S. BARONI
SISSA & DEMOCRITOS, Trieste, Italy
Tuesday, 18 May 2010 CHEMISTRY (I)

Chairperson: Morning: S. FABRIS Afternoon: A. MORGANTE

18 May 2010
09:00
10:00
Stability of metal nanoclusters - shells of atoms and electrons
01h00'
H. HAKKINEN
Nanoscience Center, Univ. Jyvaskyla, Finland
10:00
11:00
From supported clusters to nanocatalysis - Part I
01h00'
G. PACCHIONI
Material Sciences, Univ. Milano-Bicocca, Italy
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Dynamics of nanoclusters on surfaces studied by fast scanning STM
01h00'
F. BESENBACHER
iNANO, Univ. Aarhus, Denmark
12:30
14:00
Lunch break
01h30'
14:00
15:00
Chemically passivated gold nanoclusters - building blocks of nano-matter?
01h00'
H. HAKKINEN
Nanoscience Center, Univ. Jyvaskyla, Finland
15:00
16:00
From supported clusters to nanocatalysis - Part II
01h00'
G. PACCHIONI
Material Sciences, Univ. Milano-Bicocca, Italy
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Calculation of mechanical and electro-mechanical properties of materials.
01h00'
R.M. MARTIN
Univ. of Illinois at Urbana Champaign, USA
19:00
20:30
Welcome Reception Cafeteria Terrace Leonardo Building
01h30'
Wednesday, 19 May 2010 MECHANICAL/ASSEMBLY

Chairperson: Morning: N. MARZARI Afternoon: H. AKBARZADEH

19 May 2010
09:00
10:00
Metal nanocontacts: Physics, theory, simulation
01h00'
E. TOSATTI
SISSA, Trieste, Italy
10:00
11:00
Control and assembly of nanoscale structures
01h00'
D. TOMANEK
Physics & Astronomy, Michigan State Univ., East Lansing, MI, USA
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Nanofriction: Physics, theory, simulation
01h00'
E. TOSATTI
SISSA, Trieste, Italy
12:30
14:00
Lunch break
01h30'
14:00
15:00
Control and assembly of nanoscale structures - Part II
01h00'
D. TOMANEK
Physics & Astronomy, Michigan State Univ., East Lansing, MI, USA
15:30
16:30
SIESTA TUTORIAL
01h00'
P. ORDEJON and J.A. TORRES
CIN2 Barcelona / Univ. Madrid, Spain
Location: INFOLAB and EKLUND Lab., lower level 1, Adriatico
16:30
16:45
Coffee break
15'
16:45
18:30
continuation of SIESTA TUTORIAL
01h45'
P. ORDEJON and J.A. TORRES
CIN2 Barcelona / Univ. Madrid, Spain
Thursday, 20 May 2010 ELECTRONIC (2)

Chairperson: Morning: M. PERESSI Afternoon: R. RESTA

20 May 2010
09:00
10:00
Dielectric properties of materials, solids and nanostructures from first principles - Part I
01h00'
G. GALLI
Univ. of California at Davis, Chemistry, CA, USA
10:00
11:00
Nanostructured carbon and complex oxides
01h00'
R. NIEMINEN
Helsinki Univ. of Technology, Espoo, Finland
11:00
11:30
Coffee/tea break
30'
11:30
12:30
New concepts in molecular and energy transport within carbon nanotubes: thermopower waves, stochastically resonant ion channels, and single molecule biosensors
01h00'
M. STRANO
MIT, Chemical Engg., Cambridge, MA, USA
12:30
14:00
Lunch break
01h30'
14:00
15:00
Magnetism at the nanoscale - Part II
01h00'
S. BLUEGEL
Quantum Theory of Materials, IFF, Juelich, Germany
15:00
16:00
Dielectric properties of materials, solids and nanostructures from first principles - Part II
01h00'
G. GALLI
Univ. California at Davis, Chemistry, Davis, CA, USA
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Response functions and lattice vibrations from density-functional perturbation theory
01h00'
S. BARONI
SISSA & DEMOCRITOS, Trieste, Italy
17:30
18:30
POSTER SESSION
01h00'
Friday, 21 May 2010 CHEMISTRY (2)

Chairperson: Morning: G. SCOLES

21 May 2010
09:00
10:00
Get Real! Multi-scale modeling from first principles of materials properties and function
01h00'
M. SCHEFFLER
Theory Department, FHI, Berlin, Germany
10:00
11:00
From supported clusters to nanocatalysis - Part III
01h00'
G. PACCHIONI
Material Sciences, Univ. Milano-Bicocca, Italy
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Catalytic properties of nanoscale gold
01h00'
H. HAKKINEN
Nanoscience Center, Univ. Jyvaskyla, Finland
12:30
14:00
Lunch break
01h30'
14:00
14:10
DIRAC MEDAL CEREMONY Welcome Address
10'
F. QUEVEDO
ICTP Director
14:10
14:30
DIRAC MEDAL CEREMONY Introductory Remarks
20'
E. TOSATTI
SISSA, Trieste, Italy
14:30
15:15
Dirac Medal

Quantum mechanics in a glass of water
45'
Roberto CAR
Princeton Univ., Princeton, U.S.A.
15:15
16:00
Dirac Medal

Coloring the noise or cheating one's way to quantum effects
45'
Michele PARRINELLO
ETH, Zurich, Switzerland
Monday, 24 May 2010 OPTICAL (I)

Chairperson: MORNING: S. SCANDOLO AFTERNOON: N.MARZARI

24 May 2010
09:00
10:00
Applications of GW
01h00'
P. UMARI
DEMOCRITOS, Trieste, Italy
10:00
11:00
Computational Photonics: Band structures and dispersion relations
01h00'
S. JOHNSON
MIT, Applied Mathematics, Cambridge, MA, USA
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Time-dependent density functional theory and its applications to linear and non-linear optical properties
01h00'
R. GEBAUER
ICTP, Trieste, and Democritos, Trieste, Italy
12:30
14:00
Lunch break
01h30'
14:00
15:00
Computational Photonics: Cavities and resonant devices
01h00'
S. JOHNSON
MIT, Applied Mathematics, Cambridge, MA, USA
15:00
16:00
Theory of GW
01h00'
L. MARTIN-SAMOS
DEMOCRITOS, Trieste, Italy
16:00
16:30
Coffee/tea break
30'
16:30
17:30
At the fifth rung of Jacob's ladder: A discussion of exact exchange plus local- and nonlocal-density approximations to the correlation functional
01h00'
M. SCHEFFLER
Theory Department, FHI, Berlin, Germany
Tuesday, 25 May 2010 OPTICAL (II)

Chairperson: N. BINGGELI

25 May 2010
09:00
10:00
Electronic-structure and transport in nanostructures based on Wannier functions
01h00'
N. MARZARI
MIT, Cambridge, USA and Univ. of Oxford, Materials Modelling Lab. Oxford, UK
10:00
11:00
Computational Photonics: Forces and quantum fluctuations
01h00'
S. JOHNSON
MIT, Applied Mathematics, Cambridge, MA, USA
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Electric transport in carbon nanotubes and graphene at high field - Parti I
01h00'
F. MAURI
IMPMC, Univ. Pierre et Marie Curie, Paris, France
12:30
14:00
Lunch break
01h30'
14:00
15:00
A computationally efficient approach to the computation of TDDFT spectra in complex systems
01h00'
R. GEBAUER
ICTP, Trieste and Democritos, Trieste, Italy
15:30
16:30
QE TUTORIAL
01h00'
R. GEBAUER and P. UMARI
ICTP, Trieste and Democritos, Trieste, Italy
16:30
16:45
Coffee/tea break
15'
16:45
17:45
continuation of QE TUTORIAL
01h00'
R. GEBAUER and P. UMARI
ICTP, Trieste and Democritos, Trieste, Italy
Wednesday, 26 May 2010 TRANSPORT

Chairperson: A. GOLDONI

26 May 2010
09:00
10:00
Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I
01h00'
A.-P. JAUHO
DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark
10:00
11:00
Electric transport in carbon nanotubes and graphene at high field - Part II
01h00'
F. MAURI
IMPMC, Univ. Pierre et Marie Curie, Paris, France
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Electronics and mechanics of single molecule circuits
01h00'
L. VENKATARAMAN
Applied Physics & Mathematics, Columbia Univ., New York, USA
12:30
14:00
Lunch break
01h30'
14:00
15:00
Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part II
01h00'
A.-P. JAUHO
DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark
15:00
16:00
Electric transport in carbon nanotubes and graphene
01h00'
Ph. KIM
Physics, Columbia Univ., New York, USA
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Nanowires and nanopatterned graphene - Computational methods and physical phenomena - Part I
01h00'
A.-P. JAUHO
DTU Nanotech, Micro-and Nanotechnology, Lyngby, Denmark
17:30
18:30
Poster Session
01h00'
Thursday, 27 May 2010 MECHANICAL / ASSEMBLY

Chairperson: Morning: N. MARZARI Afternoon: M. PRATO

27 May 2010
09:00
10:00
Mechanical properties at the nanoscale - Part I (tentative)
01h00'
P. GUMBSCH
Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg, Germany
10:00
11:00
Self-assembly at the nanoscale - Part I (tentative)
01h00'
D. FRENKEL
Univ. Cambridge, Chemistry, U.K.
11:00
11:30
Coffee/tea break
30'
11:30
12:30
Self-assembly of thiols on the (111) surface of gold: From structure determination to medical applications
01h00'
G. SCOLES
SISSA, Trieste, Italy
12:30
14:00
Lunch break
01h30'
14:00
15:00
Self-assembly at the nanoscale - Part II (tentative)
01h00'
D. FRENKEL
Univ. Cambridge, Chemistry, U.K.
15:00
16:00
Mechanical properties at the nanoscale - Part II (tentative)
01h00'
P. GUMBSCH
Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg, Germany
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Self-assembly at the nanoscale - Part III (tentative)
01h00'
D. FRENKEL
Univ. Cambridge, Chemistry, U.K.
19:00
20:15
Performance by the Choir of the Trieste Conservatory "G.Tartini"
01h15'
Friday, 28 May 2010 BIOLOGY

Chairperson: Morning: S. SCANDOLO Afternoon: N. MARZARI

28 May 2010
09:00
10:00
Computational methods for the determination of protein structure and dynamics - Part I
01h00'
M. VENDRUSCOLO
Univ. Cambridge, Chemistry, U.K.
10:00
11:00
QM and hybrid QM-MM simulation of biomolecules - Part I
01h00'
D. ESTRIN
CONICET, INQUIMAE, Buenos Aires, Argentina
11:00
11:30
Coffee/tea break
30'
11:30
12:30
QM and hybrid QM-MM simulation of biomolecules - Part II
01h00'
D. ESTRIN
CONICET, INQUIMAE, Buenos Aires, Argentina
12:30
14:00
Lunch break
01h30'
14:00
15:00
QM and hybrid QM-MM simulation of biomolecules - Part III
01h00'
D. ESTRIN
CONICET, INQUIMAE, Buenos Aires, Argentina
15:00
16:00
Computational methods for the determination of protein structure and dynamics - Part II
01h00'
M. VENDRUSCOLO
Univ. Cambridge, Chemistry, U.K.
16:00
16:30
Coffee/tea break
30'
16:30
17:30
Computational methods for the determination of protein structure and dynamics - Part III
01h00'
M. VENDRUSCOLO
Univ. Cambridge, Chemistry, U.K.
17:30
18:00
CLOSING REMARKS
30'
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