14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

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14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 2014)

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Thursday, 8 January 2009
- 08:00 - 08:50 REGISTRATION and ADMINISTRATIVE FORMALITIES
  
  Location: Leonardo da Vinci Building, Lobby
  - 08:00 REGISTRATION and ADMINISTRATIVE FORMALITIES 50'
- 08:50 - 09:00 Welcoming Remarks
  - 08:50 Welcoming Remarks 10'
    
    Speaker: K.R. Sreenivasan ICTP Director, and Organizers
- 09:00 - 09:35 Bridging the size gap between density-functional and many-body perturbation theory
  - 09:00 Bridging the size gap between density-functional and many-body perturbation theory 35'
    
    Speaker: Geoffrey Stenuit (CNR-INFM Democritos, Trieste, Italy)
- 09:35 - 10:10 Efficient evaluation of dielectric matrices for ab-initio calculations of excited state properties and correlation energies
  - 09:35 Efficient evaluation of dielectric matrices for ab-initio calculations of excited state properties and correlation energies 35'
    
    Speaker: Giulia Galli (UC Davis, USA)
- 10:10 - 10:45 Efficient and accurate calculation of exact exchange and RPA correlation energies in ACFD theory
  - 10:10 Efficient and accurate calculation of exact exchange and RPA correlation energies in ACFD theory 35'
    
    Speaker: Huy-Viet Nguyen (Hanoi National University of Education, Viet Nam and SISSA, Trieste, Italy)
- 10:45 - 11:30 Coffee Break + Registration
  - 10:45 Coffee Break + Registration 45'
- 11:30 - 12:05 Correlation in electronic excitations
  - 11:30 Correlation in electronic excitations 35'
    
    Speaker: Lucia Reining (École Polytechnique, Palaiseau, France)
- 12:05 - 12:40 Electron correlation in graphene: band structure and electron-phonon interaction from GW
  - 12:05 Electron correlation in graphene: band structure and electron-phonon interaction from GW 35'
    
    Speaker: Claudio Attaccalite (U. del Pais Vasco, San Sebastian, Spain)
- 12:40 - 14:40 Lunch
  - 12:40 Lunch 2h0'
- 14:40 - 15:15 First-principles electrochemistry
  - 14:40 First-principles electrochemistry 35'
    
    Speaker: Ismaila Dabo (INRIA and Université Paris-Est, France)
- 15:15 - 15:50 Ab-initio random structure searching: A window on structure space
  - 15:15 Ab-initio random structure searching: A window on structure space 35'
    
    Speaker: Chris Pickard (St. Andrews, UK)
- 15:50 - 16:35 Coffee Break + Registration
  - 15:50 Coffee Break + Registration 45'
- 16:35 - 17:10 Quantum Monte Carlo simulations of behavior at extreme conditions
  - 16:35 Quantum Monte Carlo simulations of behavior at extreme conditions 35'
    
    Speaker: Ron Cohen (Carnegie Institution, USA)
- 17:30 - 18:15 Poster setup at Adriatico Guest House (Lower level 1)
  
  Location: Adriatico Guest House (Lower Level 1)
  - 17:30 Poster setup at Adriatico Guest House (Lower level 1) 45'
- 18:30 - 21:00 Poster session / free discussions
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Informal buffet for all participants during the poster session
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  Location: Adriatico Guest House (Lower Level 1)
  - 18:30 Poster session / free discussions 2h30'
Friday, 9 January 2009
- 08:50 - 09:35 Welcoming Remarks and Presentation of the Award
  - 08:50 Welcoming Remarks and Presentation of the Award 45'
    
    Speaker: K.R. Sreenivasan (ICTP Director)
- 09:35 - 10:10 LDA+Gutzwiller method for correlated electron systems
  - 09:35 LDA+Gutzwiller method for correlated electron systems 35'
    
    Speaker: Zhong Fang (Center for Quantum Simulation Sciences, CAS, Beijing, China)
- 10:10 - 10:55 Coffee Break
  - 10:10 Coffee Break 45'
- 10:55 - 11:30 Thermal transport at the nanoscale
  - 10:55 Thermal transport at the nanoscale 35'
    
    Speaker: Davide Donadio (UC Davis, USA)
- 11:30 - 12:05 First-principles studies of single-molecule junction conductance: Links, length, and switching
  - 11:30 First-principles studies of single-molecule junction conductance: Links, length, and switching 35'
    
    Speaker: Jeff Neaton (Molecular Foundry, LBNL, Berkeley, USA)
- 12:05 - 14:40 Lunch
  - 12:05 Lunch 2h35'
- 14:40 - 15:15 Fermion Quantum Monte Carlo in slater determinant spaces: A game of life, death and annihilation
  - 14:40 Fermion Quantum Monte Carlo in slater determinant spaces: A game of life, death and annihilation 35'
    
    Speaker: Ali Alavi (Cambridge, UK)
- 15:15 - 15:50 Explicitly correlated ab initio methods for metals
  - 15:15 Explicitly correlated ab initio methods for metals 35'
    
    Speaker: Beate Paulus (Freie Universität Berlin, Germany)
- 15:50 - 16:35 Coffee Break
  - 15:50 Coffee Break 45'
- 16:30 - 17:05 Constrained DFT for electron transfer and reaction barrier heights
  - 16:30 Constrained DFT for electron transfer and reaction barrier heights 35'
    
    Speaker: Troy Van Voorhis (MIT, Cambridge, USA)
- 17:10 - 17:45 Efficient first-principles van der Waals density functional forces
  - 17:10 Efficient first-principles van der Waals density functional forces 35'
    
    Speaker: Jose Soler (Universidad Autónoma de Madrid, Spain)
- 17:45 - 18:30 Poster setup at Adriatico Guest House (Lower Level 1)
  
  Location: Adriatico Guest House (Lower Level 1)
  - 17:45 Poster setup at Adriatico Guest House (Lower Level 1) 45'
- 18:30 - 21:00 Poster session / free discussions
```
Informal buffet for all participants during the poster session
```
  Location: Adriatico Guest House (Lower Level 1)
  - 18:30 Poster session / free discussions 2h30'
Saturday, 10 January 2009
- 08:50 - 09:00 Introduction of Keynote Speaker
  - 08:50 Introduction of Keynote Speaker 10'
    
    Speaker: Organizers
- 09:00 - 09:50 Exploiting the Electronic, Thermal, and Mechanical Properties of Carbon and BN Nanostructures
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Keynote talk in honor of STEVEN LOUIE's 60th Birthday
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  - 09:00 Exploiting the Electronic, Thermal, and Mechanical Properties of Carbon and BN Nanostructures 50'
    
    Speaker: Alex Zettl (UC Berkeley, USA)
- 09:50 - 10:25 Band offsets from many-body perturbation theory
  - 09:50 Band offsets from many-body perturbation theory 35'
    
    Speaker: Gian-Marco Rignanese (Univ. Catholique de Louvain, Belgium)
- 10:25 - 11:00 Energy gaps in graphene superstructures
  - 10:25 Energy gaps in graphene superstructures 35'
    
    Speaker: Young-Woo Son (KIAS, Seoul, Korea)
- 11:00 - 11:45 Coffee Break
  - 11:00 Coffee Break 45'
- 11:45 - 12:20 Towards an error-controlled multi-scale catalysis modeling
  - 11:45 Towards an error-controlled multi-scale catalysis modeling 35'
    
    Speaker: Karsten Reuter (FHI-MPG, Berlin, Germany)
- 12:20 - 12:55 Computational investigation of DNA derivatives for nano-electronics
  - 12:20 Computational investigation of DNA derivatives for nano-electronics 35'
    
    Speaker: Rosa di Felice (INFM-CNR, Modena, Italy)
- 12:55 - 14:40 Lunch
  - 12:55 Lunch 1h45'
- 14:40 - 15:15 DFT studies of FeAs superconductors
  - 14:40 DFT studies of FeAs superconductors 35'
    
    Speaker: Lilia Boeri (MPI-FKF, Stuttgart, Germany)
- 15:15 - 15:50 Hydrogen superconductivity and other superconductors
  - 15:15 Hydrogen superconductivity and other superconductors 35'
    
    Speaker: Gianni Profeta (Università degli Studi dell'Aquila, Italy)
- 15:50 - 16:35 Coffee Break
  - 15:50 Coffee Break 45'
- 16:35 - 17:10 Ab-initio pseudopotential calculations of the orbital magnetization
  - 16:35 Ab-initio pseudopotential calculations of the orbital magnetization 35'
    
    Speaker: Davide Ceresoli (MIT, Cambridge, USA)
- 17:10 - 17:45 Quantum protons in hydrogen bonded systems
  - 17:10 Quantum protons in hydrogen bonded systems 35'
    
    Speaker: Roberto Car (Princeton U., Princeton, USA)
- 17:45 - 17:55 Concluding Remarks
  - 17:45 Concluding Remarks 10'