Start Time:

10 January 2013 at 08:00

Ends On:

12 January 2013

Location:

Trieste - Italy

Venue:

LB (Main Lecture Hall)

Organizer(s):

C. Filippi (The Netherlands), R.M. Martin (USA). ICTP Local Organizer: N. Binggeli

Description:

This Workshop will follow the series started in Oxford, U.K. (1983) and continued in Braunschweig, Germany (1984) and in Trieste, Italy (since 1987, every two years). 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 10 to 12 January 2013 with the co-sponsorship of the International School for Advanced Studies (SISSA), the CNR-IOM DEMOCRITOS Simulation Center, the Consorzio per la Fisica-Trieste, and Psi-k.

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:
* Kristian Thygesen "Atomic-scale design of energy materials"
*Joseph Bennett "New classes of piezoelectrics, ferroelectrics, and antiferroelectrics by first-principles high-throughput materials design"
* Nicola Spaldin "From transition metal oxides to cosmology with electronic structure calculations"
* Raffaele Resta "Field-Lattice Coupling in Flexoelectrics and Magnetoelectrics"
* Hong-jun Xiang "General Model for the Spin-Order Induced Ferroelectric Polarization in Multiferroics"
* Jurg Hutter "Efficient Implementation of Hartree-Fock Exchange, MP2, and RPA"
* Ali Hassanali "Water and its constituent ions: Under the Microscope"
* Bernd Ensing "Recent progress in multiscale molecular dynamics simulation"
* Thomas Miller "Exactly embedded density functional theory or modeling chemical reactions"
* Graham Worth "Treating Non-adiabatic dynamics with the MCTDH method - from grid-based to direct dynamics"
* Ivano Tavernelli "TDDFT-based nonadiabatic dynamics of complex molecular systems in external laser fields"
* Steven Louie "Electronic excitations in solids and nanostructures: GW, GW-BSE, and beyond"
* Lucia Reining "A direct approach to the calculation of many-body Green' s functions: beyond quasiparticles"
* Patrick Rinke "Towards a unified description of ground and excited state properties: RPA vs GW"
* Stefano de Gironcoli "Correlation Energy and Potential from Adiabatic Connection Fluctuation-Dissipation Theory (ACFDT)"
* Andrea Marini "Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-intio approach"
* Michele Casula "Dynamical screening effects from first principles: implications for low-energy models and application to the iron pnictides"
* Eva Pavarini "Mechanism for orbital order in transition-metal oxides"
* Ivan Leonov "Total energy and force calculations for correlated materials"
* George Booth "Towards a determinant space representation of the electronic wavefunction in the solid state"
* Saverio Moroni "Minimum Energy Pathways from Quantum Monte Carlo"
* Shiwei Zhang "Total energy calculations: an auxiliary-field many-body perspective"
* Jeffrey M. McMahon "Predicting the Properties of Ordinary Matter Under Extreme Conditions"
* Marco Bernasconi "Simulation of phase change materials for data storage"
* Andreas Gorling "A new generation of density-functional methods based on the adiabatic-connection dissipation-fluctuation theorem"
* Paola Gori Giorgi "Strong correlation in Kohn-Sham density-functional theory"
* Andrea Ferretti "Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals"
* Julien Toulouse "Combining wave-function and density-functional theories: range-separated hybrids, multiconfigurational hybrids, and double hybrids"



PARTICIPATION: Scientists from all countries that are members of the United Nations, UNESCO or IAEA may attend the Workshop. As the activity will be conducted in English, participants should have an adequate working knowledge of this language. There is no registration fee. Travel and subsistence expenses of participants should be borne by their home institutions. Limited funds are available for some participants who are nationals of, and working in, a developing country, to be selected by the Organizers. However, every effort should be made by candidates to secure at least partial support for their travel expenses.

CALL FOR CONTRIBUTED POSTERS: During the activity there will be one or more poster sessions. If you want to present a poster, please indicate this in the corresponding field of the online registration.

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 14-18, 2013. Advanced topics like electronic transport, excitations (TDDFT and GW) and Quantum Monte Carlo computations will be treated. Students and young postdocs with a proven experience in ab initio electronic structure computations may participate in this tutorial. The Tutorial is open only for participants of the Workshop.

Activity Secretariat:
The Abdus Salam International Centre for Theoretical Physics

miss. S. Fairclough

Strada Costiera 11 
I-34151 Trieste
Italy
Telefax: +39-040-2240585 
Telephone: +39-040-2240555

DEADLINES FOR APPLICATIONS:
7 October 2012 (if requesting funds) and 5 November 2012

smr2440@ictp.it

Material:

• Programme (PDF )
• announcement
• Book of Abstracts
• Conference videos
• Final List of Participants
• Free_time_tour_for_Participants
• General information for participants
• Photo
• Poster abstract template.doc
• Poster abstract template.tex
• Poster announcement
• POSTER_SESSION_1
• POSTER_SESSION_2
• Pre-arrival information for participants