From Basic Concepts to Real Materials (Conference)Coordinators: Claudia Ambrosch-Draxl, Matthias SchefflerNovember 2, 2009 - November 6, 2009 |
Monday, November 02, 2009 |
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Keynote Talks are 45 min + 15 min Discussion
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Morning Session Chair: Claudia Ambrosch-Draxl (Univ. Leoben) |
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| 8:50am | Martin Einhorn (KITP Deputy Director) |
Welcome |
| 9:00am | Angel Rubio (EHU, Spain) |
Challenges and Perspectives from (TD) Density Functional Theory: From Low-Dimensional Structures to Real Material |
| 10:00am | John Perdew (Tulane Univ.) |
Improving Density Functionals for Solids |
| 10:40am | MORNING BREAK | |
| 11:10am | David Langreth (Rutgers) |
Van der Waals Interactions in Density Functional Theory |
| 11:50am | Alexandre Tkatchenko (MPG) |
Accurate Van der Waals Interactions from Ground-State Electron Density [abstract] |
| 12:10pm | Carsten Ullrich (Univ. Missouri) |
Infrared Optical Response of Ferromagnetic Semiconductors: Interplay Between Impurity Scattering and Dynamical Many-Body Effects [abstract] |
| 12:30pm | LUNCH BREAK | |
Afternoon Session Chair: Martin Head-Gordon (UC Berkeley) |
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| 2:00pm | Donald Truhlar (Univ. Minnesota) |
The Minnesota Density Functionals |
| 2:40pm | Andreas Knorr (Univ. Berlin) |
Theory of Ultrafast Interactions on Nanoscales: Combining Density Matrix and Density Functional Theory |
| 3:20pm | AFTERNOON BREAK | |
| 3:50pm | Stefan Bluegel (FZ-Juelich) |
Spin-Excitations from Density-Functional Theory and Beyond [abstract] |
| 4:10pm | M. Xavier Gonze (Univ. C. Louvain) |
The ABINIT Project : Software Engineering Techniques Meet Simulation of Materials and Nanosystems |
| 4:50pm | RECEPTION | POSTER SESSION |
| 6:00pm | SPECIAL EVENTS DINNER | KITP Courtyard |
| 8:00pm | SHUTTLE TO BWSCI | |
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Tuesday, November 03, 2009 |
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Morning Session Chair: Kieron Burke (UC Irvine) |
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| 9:00am | Kieron Burke (UC Irvine) |
Electron Transport at the Molecular Scale: A Biased Overview |
| 9:40am | Latha Venkataraman (Columbia Univ.) |
Single Molecule Junctions: Transport and Mechanics |
| 10:20am | MORNING BREAK | |
| 10:50am | Peter Puschnig (Univ. Leoben) |
Reconstruction of Molecular Orbitals from Photoemission Data |
| 11:30am | Rex Godby (Univ. of York) |
Quantum Transport Beyond the Independent-Electron Approximation [abstract] |
| 11:50am | Massimiliano Di Ventra (UCSD) |
Stochastic TDCDFT: A Functional Theory of Open Quantum Systems |
| 12:30pm | LUNCH BREAK | |
Afternoon Session Chair: Philip Allen (SUNY/BNL) |
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| 2:00pm | Eberhard Gross (MPI) |
Time-Dependence and Optimal Control of Quantum Transport |
| 2:40pm | John Tully (Yale Univ.) |
Dynamics at Metal Surfaces: Electronic Excitations |
| 3:20pm | AFTERNOON BREAK | |
| 3:50pm | Wei Ku (BNL) |
Recent Theoretical Development for Local Excitations in Correlated Charge-Transfer Insulators [abstract] |
| 4:10pm | Hans Lueth (IBN) |
Electronic Structure and Transport in Semiconductor Nanostructures: Experiments and Theoretical Challenges |
| 5:10pm | SHUTTLE TO BWSCI | |
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Wednesday, November 04, 2009 |
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Morning Session Chair: Giulia Galli (UC Davis) |
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| 9:00am | Lucia Reining (EPT) |
Many-Body Perturbation Theory: Approaches and Applications, Limitations and Good News |
| 10:00am | Mark van Schilfgaarde (ASU) |
Quasiparticle Self-Consistent GW Approximation Applied to Magnetic Systems |
| 10:40am | MORNING BREAK | |
| 11:10am | Patrick Rinke (UCSB) |
When Many-Body Matters: The CO Adsorption Puzzle and Optical Properties of Color Centers |
| 11:50am | Tony Heinz (Columbia Univ.) |
Optical Spectroscopy of Graphene |
| 12:30pm | LUNCH BREAK | |
Afternoon Session Chair: John Rehr (Univ. Washington) |
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| 2:00pm | Ferdi Aryasetiawan (Chiba Univ.) |
Effective Coulomb Interaction and Downfolded Self-Energy of Many-Electron Systems |
| 2:40pm | Pina Romaniello (Ecole Polytechnique) |
The Self-Energy Beyond GW: Local and Non-Local Vertex Corrections |
| 3:00pm | AFTERNOON BREAK | |
| 3:30pm | Audrius Alkauskas (EPFL/CIME) |
G0W0-RPA Study of the Momentum-Dependent Loss Function of Bulk Ag [abstract] |
| 3:50pm | Giovanni Vignale (Univ. Missouri) |
Continuum Mechanics for Quantum Many-Body Systems [abstract] |
| 4:30pm | Eli Rotenberg (LBNL) |
The Spectral Function of Graphene by ARPES: Plasmons, Friction, Defects |
| 5:10pm | RECEPTION | |
| 6:00pm | SPECIAL EVENTS DINNER | KITP Courtyard |
| 8:00pm | SHUTTLE TO BWSCI | |
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Thursday, November 05, 2009 |
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Morning Session Chair: Lubos Mitas (NCSU) |
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| 9:00am | Silke Biermann (EPT, CPHT) |
Materials Design using Correlated Materials? -- A Dynamical Mean Field View |
| 10:00am | Gabriel Kotliar (Rutgers) |
Towards First Principles Electronic Structure Method Based on Dynamical Mean Field Theory: What Can we Currently Do and What Needs to be Done to Make it Happen |
| 10:40am | MORNING BREAK | |
| 11:10am | Martin Head-Gordon (UC Berkeley) |
Quantum Chemistry: Standard Methods and New Frontiers in Wave Function Theory |
| 12:10pm | Benjamin Janesko (Rice Univ.) |
Long-Range Nonlocal Correlation in Approximate Density Functionals: RPA and JMP2 |
| 12:50pm | LUNCH BREAK | |
| 2:00pm | GROUP OUTING | *A walk though Santa Barbara with sunset at Stearns Wharf, light dinner, and highlighting downtown arts, culture, and entertainment ($45.00) |
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Friday, November 06, 2009 |
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Session Chair: Matthias Scheffler (Fritz-Haber Inst./UCSB) |
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| 9:00am | Matthew Foulkes (Imperial College) |
Continuum Quantum Monte Carlo Methods: Introduction, Recent Developments, Successes, Failures, and Prospects |
| 10:00am | David Ceperley (UIUC) |
Quantum Monte Carlo for Materials: Recent Progress and Future Prospects |
| 10:40am | MORNING BREAK | |
| 11:10am | Eleonora Luppi (Ecole Polytechnique) |
Nonlinear Optics from First Principles: A Time-Density Functional-Theory Approach [abstract] |
| 11:30am | Paolo Umari (SISSA/ISAS) |
GW Quasi-Particle Spectra from Occupied States Only [abstract] |
| 11:50am | Steven Louie (UC Berkeley) |
Many-Body Perturbation Theory Approach to Excitations in Solids and Nanostructures from First Principles |
| 12:30pm | CONCLUSIONS | |
| 12:35pm | LUNCH BREAK | |
| 2:00pm | CONFERENCE END | Shuttle Available to BWSCI. *Also available to SB Airport and SB Airbus (See Jocelyn to sign up.) |
ABSTRACTS/POSTER PRESENTATIONS |
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| A.Z. Ziauddin Ahmed (Univ. of Dhaka) |
Calculation of the Electrical Resistivity of Amorphous Metals: A New Approach [abstract] | |
| Philip Allen (SUNY/BNL) |
Solar Hydrogen -- Theoretical Modeling of Photocatalytic Water Oxidation [abstract] | |
| Heiko Appel (UCSD) |
Stochastic Quantum Molecular Dynamics [abstract] | |
| Arjan Berger (Ecole Polytechnique) |
GW Without Empty States [abstract] | |
| Tom Berlijn (SUNY/BNL) |
Wannier Function Based First Principles Method for Disordered Systems [abstract] | |
| Volker Blum (MPG) |
Density Functional Theory and Beyond with FHI-Aims: Concepts and Applications [abstract] | |
| Kieron Burke (UC Irvine) |
Adiabatic Connection Based on Strictly-Correlated Electrons [abstract] | |
| Kieron Burke (UC Irvine) |
Partition Density Functional Theory [abstract] | |
| Kieron Burke (UC Irvine) |
Semiclassical Origins of Density Functional Theory [abstract] | |
| Kieron Burke (UC Irvine) |
Using Hydrogenic Orbitals to Improve DFT [abstract] | |
| Federico Iori (Ecole Polytechnique) |
A Strong Correlation Study: The Paradigmatic Case of V2O3 [abstract] | |
| Lars Ismer (UCSB) |
First Principles Based Stability Analysis of the Helix-Protein - The Role of Harmonic and Anharmonic Vibrations at Finite Temperatures [abstract] | |
| Hong Jiang (Peking Univ.) |
Localized and Itinerant States in D- and F-Electron Systems United by GW@LDA+U [abstract] | |
| Ken Jordan (Univ. Pittsburgh) |
Analysis of the Performance of Density Functional Theory for Describing the Interactions in the Water Hexamer [abstract] | |
| Anatole von Lilienfeld (Sandia Nat'l Lab) |
Alchemical Ab Initio Paths and Accurate Gradients in Chemical Compound Space [abstract] | |
| Franca Manghi (Univ. Modena) |
Many Body Effects in X-ray Absorption and Dichroism [abstract] | |
| Sergei Manzhos (Univ. Tokyo) |
Using Dimensionality Reduction to Build a Potential Energy Surface for N2O/Cu(100) from Extremely Sparse Ab Initio Data [abstract] | |
| Sergei Manzhos (Univ. Tokyo) |
A General Method to Compute Vibrational Spectra from Discrete Samples of the Potential Energy Surface and Using a Flexible Basis [abstract] | |
| Ann Mattsson (Sandia Nat'l Lab) |
The Subsystem Functional Scheme: The Armiento-Mattsson 2005 (AM05) Functional and Beyond [abstract] | |
| Weine Olovsson (Kyoto Univ.) |
Core-Excitonic Effects in X-Ray Absorption Near-Edge Structure (XANES) Using the Bethe-Salpeter Equation [abstract] | |
| Peter Puschnig (Univ. Leoben) |
Application of the Bethe-Salpeter Equation to the Optical Properties of Organic Semiconductors and Hybrids with Carbon Nanotubes | |
| Lorenz Romaner (Univ. Leoben) |
Density Functional Theory Including Van der Waals Interactions: Application to Coinage Metals and Metal-Organic Hybrid Systems [abstract] | |
| Stephan Sagmeister (Univ. Leoben) |
Electron-Hole Pairs in Band-Gap Materials: Many-Body Perturbation Theory versus TDDFT [abstract] | |
| Andre Schleife (Univ. Jena) |
Influence of Free Electrons on Excitons and Optical Properties of the Group-II Oxides ZnO and MgO [abstract] | |
| Marius Stan (LANL) |
Models and Simulations of Real Materials [abstract] | |
| Jianwei Sun (Tulane Univ.) |
Optimal Non-Selfconsistent DFT Calculations: GGA and Meta-GGA Adsorption Energies of CO on Pt(111) [abstract] | |
| Yoshitaka Tateyama (NIMS) |
All-Electron Calculation of Nonadiabatic Couplings from TDDFT: Probing with the Hartree-Fock Exact Exchange [abstract] | |
| Timo Thonhauser (Wake Forest Univ.) |
A van der Waals DFT Approach to Modeling Water [abstract] | |
| Marco Vanin (DTU) |
A Self-Consistent van der Waals Density Functional Study of Adsorption on Metal Surfaces [abstract] | |
| Claudio Verdozzi (Lund Univ.) |
Real-Time Dynamics of Strongly Correlated Model Systems via TDDFT | |
| Shiwei Zhang (College of William and Mary) |
The Phaseless Auxiliary-Field Quantum Monte Carlo Method: From Models to Real Materials [abstract] | |
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