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14th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods | (smr 2014)
Go to day
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08:00 - 08:50
REGISTRATION and ADMINISTRATIVE FORMALITIES
Location: Leonardo da Vinci Building, Lobby - 08:00 REGISTRATION and ADMINISTRATIVE FORMALITIES 50'
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08:50 - 09:00
Welcoming Remarks
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08:50
Welcoming Remarks
10'
Speaker: K.R. Sreenivasan ICTP Director, and Organizers
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08:50
Welcoming Remarks
10'
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09:00 - 09:35
Bridging the size gap between density-functional and many-body perturbation theory
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09:00
Bridging the size gap between density-functional and many-body perturbation theory
35'
Speaker: Geoffrey Stenuit (CNR-INFM Democritos, Trieste, Italy)
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09:00
Bridging the size gap between density-functional and many-body perturbation theory
35'
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09:35 - 10:10
Efficient evaluation of dielectric matrices for ab-initio calculations of excited state properties and correlation energies
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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)
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09:35
Efficient evaluation of dielectric matrices for ab-initio calculations of excited state properties and correlation energies
35'
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10:10 - 10:45
Efficient and accurate calculation of exact exchange and RPA correlation energies in ACFD theory
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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)
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10:10
Efficient and accurate calculation of exact exchange and RPA correlation energies in ACFD theory
35'
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10:45 - 11:30
Coffee Break + Registration
- 10:45 Coffee Break + Registration 45'
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11:30 - 12:05
Correlation in electronic excitations
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11:30
Correlation in electronic excitations
35'
Speaker: Lucia Reining (École Polytechnique, Palaiseau, France)
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11:30
Correlation in electronic excitations
35'
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12:05 - 12:40
Electron correlation in graphene: band structure and electron-phonon interaction from GW
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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)
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12:05
Electron correlation in graphene: band structure and electron-phonon interaction from GW
35'
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12:40 - 14:40
Lunch
- 12:40 Lunch 2h0'
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14:40 - 15:15
First-principles electrochemistry
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14:40
First-principles electrochemistry
35'
Speaker: Ismaila Dabo (INRIA and Université Paris-Est, France)
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14:40
First-principles electrochemistry
35'
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15:15 - 15:50
Ab-initio random structure searching: A window on structure space
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15:15
Ab-initio random structure searching: A window on structure space
35'
Speaker: Chris Pickard (St. Andrews, UK)
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15:15
Ab-initio random structure searching: A window on structure space
35'
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15:50 - 16:35
Coffee Break + Registration
- 15:50 Coffee Break + Registration 45'
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16:35 - 17:10
Quantum Monte Carlo simulations of behavior at extreme conditions
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16:35
Quantum Monte Carlo simulations of behavior at extreme conditions
35'
Speaker: Ron Cohen (Carnegie Institution, USA)
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16:35
Quantum Monte Carlo simulations of behavior at extreme conditions
35'
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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'
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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'
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18:30
Poster session / free discussions
2h30'
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08:00 - 08:50
REGISTRATION and ADMINISTRATIVE FORMALITIES
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08:50 - 09:35
Welcoming Remarks and Presentation of the Award
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08:50
Welcoming Remarks and Presentation of the Award
45'
Speaker: K.R. Sreenivasan (ICTP Director)
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08:50
Welcoming Remarks and Presentation of the Award
45'
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09:35 - 10:10
LDA+Gutzwiller method for correlated electron systems
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09:35
LDA+Gutzwiller method for correlated electron systems
35'
Speaker: Zhong Fang (Center for Quantum Simulation Sciences, CAS, Beijing, China)
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09:35
LDA+Gutzwiller method for correlated electron systems
35'
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10:10 - 10:55
Coffee Break
- 10:10 Coffee Break 45'
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10:55 - 11:30
Thermal transport at the nanoscale
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10:55
Thermal transport at the nanoscale
35'
Speaker: Davide Donadio (UC Davis, USA)
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10:55
Thermal transport at the nanoscale
35'
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11:30 - 12:05
First-principles studies of single-molecule junction conductance: Links, length, and switching
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11:30
First-principles studies of single-molecule junction conductance: Links, length, and switching
35'
Speaker: Jeff Neaton (Molecular Foundry, LBNL, Berkeley, USA)
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11:30
First-principles studies of single-molecule junction conductance: Links, length, and switching
35'
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12:05 - 14:40
Lunch
- 12:05 Lunch 2h35'
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14:40 - 15:15
Fermion Quantum Monte Carlo in slater determinant
spaces: A game of life, death and annihilation
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14:40
Fermion Quantum Monte Carlo in slater determinant
spaces: A game of life, death and annihilation
35'
Speaker: Ali Alavi (Cambridge, UK)
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14:40
Fermion Quantum Monte Carlo in slater determinant
spaces: A game of life, death and annihilation
35'
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15:15 - 15:50
Explicitly correlated ab initio methods for metals
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15:15
Explicitly correlated ab initio methods for metals
35'
Speaker: Beate Paulus (Freie Universität Berlin, Germany)
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15:15
Explicitly correlated ab initio methods for metals
35'
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15:50 - 16:35
Coffee Break
- 15:50 Coffee Break 45'
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16:30 - 17:05
Constrained DFT for electron transfer and reaction barrier heights
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16:30
Constrained DFT for electron transfer and reaction barrier heights
35'
Speaker: Troy Van Voorhis (MIT, Cambridge, USA)
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16:30
Constrained DFT for electron transfer and reaction barrier heights
35'
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17:10 - 17:45
Efficient first-principles van der Waals density functional forces
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17:10
Efficient first-principles van der Waals density functional forces
35'
Speaker: Jose Soler (Universidad Autónoma de Madrid, Spain)
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17:10
Efficient first-principles van der Waals density functional forces
35'
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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'
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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'
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18:30
Poster session / free discussions
2h30'
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08:50 - 09:35
Welcoming Remarks and Presentation of the Award
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08:50 - 09:00
Introduction of Keynote Speaker
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08:50
Introduction of Keynote Speaker
10'
Speaker: Organizers
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08:50
Introduction of Keynote Speaker
10'
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09:00 - 09:50
Exploiting the Electronic, Thermal, and Mechanical Properties of Carbon and BN Nanostructures
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)
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09:00
Exploiting the Electronic, Thermal, and Mechanical Properties of Carbon and BN Nanostructures
50'
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09:50 - 10:25
Band offsets from many-body perturbation theory
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09:50
Band offsets from many-body perturbation theory
35'
Speaker: Gian-Marco Rignanese (Univ. Catholique de Louvain, Belgium)
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09:50
Band offsets from many-body perturbation theory
35'
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10:25 - 11:00
Energy gaps in graphene superstructures
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10:25
Energy gaps in graphene superstructures
35'
Speaker: Young-Woo Son (KIAS, Seoul, Korea)
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10:25
Energy gaps in graphene superstructures
35'
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11:00 - 11:45
Coffee Break
- 11:00 Coffee Break 45'
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11:45 - 12:20
Towards an error-controlled multi-scale catalysis modeling
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11:45
Towards an error-controlled multi-scale catalysis modeling
35'
Speaker: Karsten Reuter (FHI-MPG, Berlin, Germany)
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11:45
Towards an error-controlled multi-scale catalysis modeling
35'
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12:20 - 12:55
Computational investigation of DNA derivatives for nano-electronics
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12:20
Computational investigation of DNA derivatives for nano-electronics
35'
Speaker: Rosa di Felice (INFM-CNR, Modena, Italy)
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12:20
Computational investigation of DNA derivatives for nano-electronics
35'
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12:55 - 14:40
Lunch
- 12:55 Lunch 1h45'
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14:40 - 15:15
DFT studies of FeAs superconductors
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14:40
DFT studies of FeAs superconductors
35'
Speaker: Lilia Boeri (MPI-FKF, Stuttgart, Germany)
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14:40
DFT studies of FeAs superconductors
35'
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15:15 - 15:50
Hydrogen superconductivity and other superconductors
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15:15
Hydrogen superconductivity and other superconductors
35'
Speaker: Gianni Profeta (Università degli Studi dell'Aquila, Italy)
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15:15
Hydrogen superconductivity and other superconductors
35'
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15:50 - 16:35
Coffee Break
- 15:50 Coffee Break 45'
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16:35 - 17:10
Ab-initio pseudopotential calculations of the orbital magnetization
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16:35
Ab-initio pseudopotential calculations of the orbital magnetization
35'
Speaker: Davide Ceresoli (MIT, Cambridge, USA)
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16:35
Ab-initio pseudopotential calculations of the orbital magnetization
35'
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17:10 - 17:45
Quantum protons in hydrogen bonded systems
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17:10
Quantum protons in hydrogen bonded systems
35'
Speaker: Roberto Car (Princeton U., Princeton, USA)
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17:10
Quantum protons in hydrogen bonded systems
35'
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17:45 - 17:55
Concluding Remarks
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17:45
Concluding Remarks
10'
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17:45
Concluding Remarks
10'
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08:50 - 09:00
Introduction of Keynote Speaker