Start Time:

13 January 2011 at 08:00

Ends On:

15 January 2011

Location:

Trieste - Italy

Venue:

LB (Main Lecture Hall) (+ AGH Giambiagi and Denardo LHs for poster sessions)

Organizer(s):

Directors: Lucia Reining, Ivo Souza, Stefano Fabris; R. Gebauer (Local Organiser)

Description:

This Workshop will follow the series started in Oxford, U.K. (1983) and continued in Braunschweig, Germany (1984) and in Trieste, Italy (1987, 1989, 1991, 1993, 1995, 1997, 1999, 2001, 2003, 2005, 2007 and 2009).

Following the tradition of the previous meetings, the Workshop will be devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems.

The activity will be held at the Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy from 13 to 15 January 2011 with the co-sponsorship of the International School for Advanced Studies (SISSA), the CNR-IOM DEMOCRITOS Simulation Center, Psi-K, CECAM, NFFA and APCTP.

As in previous events of this series, the Workshop will consist of invited talks and a contributed poster session, with ample space devoted to discussion.

Theory and Methods:
Density-Functional Theory beyond LDA
Time Dependent DFT
Many-Body Techniques for Real Materials
Quantum Monte Carlo
Ab-initio Molecular Dynamics
Large-Scale and Multiscale Simulations
Activated Processes
Electronic Transport
Response to External Fields
Simulations in Realistic Environments

Applications:
Nanoscience
Biochemistry and Biomaterials
Magnetism and Spintronics
Geophysics
Functional Materials
Surfaces
Spectroscopies
Catalysis and Electrochemistry
Chemical Reactions and Kinetics
Materials Design


INVITED SPEAKERS

- Claudia Ambrosch-Draxl "Many-body effects in photo-emission spectra: The role of electron-phonon coupling"
- E.-J. Baerends "A perspective on density matrix functional theory for ground state and excited state potential energy surfaces"
- Arjan Berger "Ab initio calculations of electronic excitations: collapsing spectral sums"
- Thomas Bligaard "Towards Catalysis Informatics"
- Giovanni Bussi "Stochastic thermostats in classical and ab initio molecular dynamics"
- Klaus Capelle "Filling gaps in our understanding of gaps"
- Wenhui Duan
- Olle Eriksson "Self-consistent ab-initio lattice dynamics (SCAILD); theory and numerical examples"
- Ralph Gebauer "Combining molecular dynamics and time-dependent density functional theory for a better understanding of dye sensitized solar cells"
- Feliciano Giustino "GW calculations for solar energy materials using the self-consistent Sternheimer equation"
- Stefan Goedecker
- Hardy Gross "Exact Factorization of the Complete Electron-Nuclear Wavefunction"
- Bob Jones "Simulations of phase change materials: Order-disorder phase transitions in nanoseconds"
- Emmanouil Kioupakis "Auger recombination and absorption loss processes in nitride light emitters from first principles"
- Georg Kresse "Total energies from diagrammatic techniques: RPA, MP2, and coupled cluster"
- Stefan Kurth "Dynamical Coulomb blockade and the derivative discontinuity: a not-so-steady state"
- Yanming Ma
- Neepa Maitra "Charge Transfer and Other Challenges in TDDFT"
- Joel Moore "New Topologically Ordered Phases Of Condensed Matter"
- Warren Pickett "Mott Transition in MnO and Valence Transition in Yb under Pressure: Predictions from an All-Electron LDA+DMFT Implementation"
- Silvia Picozzi "Multiferroics: Electronic degrees of freedom at play"
- John Rehr "Calculations of Optical Spectra from the UV-Vis to X-rays"
- Dario Rocca "Bethe-Salpeter equation without empty electronic states applied to charge-transfer excitations"
- Alexander Tkatchenko "Towards accurate modeling of van der Waals interactions in complex materials"
- Paolo Umari "GW quasi-particle spectra from occupied states only: application to DNA"
- David Vanderbilt "Orbital magnetoelectric effects and topological insulators"
- Takahiro Yamamoto "Phonon transport of carbon nanotubes in ballistic, diffusive, and localized regimes"
- Oleg Yazyev "Modeling dislocations and grain boundaries in graphene"


CALL FOR CONTRIBUTED POSTERS: During the activity there will be a Poster Session. Abstracts must be submitted to the Workshop Secretary, at the address indicated below. The recommended format for the abstracts (including title, authors and abridged institutions) is 16 cm (wide) by 11 cm (high). Please send file attachments in PDF format by 8 November 2010.


HANDS-ON TUTORIAL ON ELECTRONIC STRUCTURE COMPUTATIONS

A Hands-on Tutorial on Electronic Structure Computations will be organized in the week following the Workshop, January 17-21, 2011. Advanced topics like electronic transport, excitations (TDDFT and GW) and NRM computations will be treated. Students and young postdocs with a proven experience in standard DFT computations may participate in this tutorial. The Tutorial is open only for participants of the Workshop.

Please note that applicants requesting funding and/or visa assistance should complete the online application by 4 October 2010. Those not requiring funding and/or visa assistance can apply by 8 November 2010.

Material:

• Programme (PDF )
• Announcement
• Application Form (expired)
• Book_of_ABSTRACTS
• Final List of Participants
• Free-time activites for participants
• General_Information_for_participants
• group_picture
• POSTER_SESSION_1
• POSTER_SESSION_2
• Pre-arrival information for participants
• Template for abstract (.doc)
• Template for abstract (.tex)