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KITP Conference: From Basic Concepts to Real Materials (November 2-6, 2009)
Coordinators: Claudia Ambrosch-Draxl, Matthias Scheffler

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Monday, November 02, 2009

Keynote Talks are 45 min + 15 min Discussion
Invited Talks are 30 min + 10 min Discussion
Contributed Talks are 15 min + 5 min Discussion

Morning Session Chair: Claudia Ambrosch-Draxl (Univ. Leoben)

8:50am Martin Einhorn
(KITP Deputy Director)
Welcome [Podcast][Aud][Cam]
9:00am Angel Rubio
(EHU, Spain)
Challenges and Perspectives from (TD) Density Functional Theory: From Low-Dimensional Structures to Real Material [Slides][Podcast][Aud][Cam]
10:00am John Perdew
(Tulane Univ.)
Improving Density Functionals for Solids [Slides][Podcast][Aud][Cam]
10:40am MORNING BREAK
11:10am David Langreth
(Rutgers)
Van der Waals Interactions in Density Functional Theory [Slides][Podcast][Aud][Cam]
11:50am Alexandre Tkatchenko
(MPG)
Accurate Van der Waals Interactions from Ground-State Electron Density[Slides][Podcast][Aud][Cam]
12:10pm Carsten Ullrich
(Univ. Missouri)
Infrared Optical Response of Ferromagnetic Semiconductors: Interplay Between Impurity Scattering and Dynamical Many-Body Effects[Slides][Podcast][Aud][Cam]
12:30pm LUNCH BREAK

Afternoon Session Chair: Martin Head-Gordon (UC Berkeley)

2:00pm Donald Truhlar
(Univ. Minnesota)
The Minnesota Density Functionals [Podcast][Aud][Cam]
2:40pm Andreas Knorr
(Univ. Berlin)
Theory of Ultrafast Interactions on Nanoscales: Combining Density Matrix and Density Functional Theory [Slides][Podcast][Aud][Cam]
3:20pm AFTERNOON BREAK
3:50pm Stefan Bluegel
(FZ-Juelich)
Spin-Excitations from Density-Functional Theory and Beyond[Podcast][Aud][Cam]
4:10pm M. Xavier Gonze
(Univ. C. Louvain)
The ABINIT Project : Software Engineering Techniques Meet Simulation of Materials and Nanosystems [Slides][Podcast][Aud][Cam]
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

Morning Session Chair: Kieron Burke (UC Irvine)

9:00am Kieron Burke
(UC Irvine)
Electron Transport at the Molecular Scale: A Biased Overview [Slides][Podcast][Aud][Cam]
9:40am Latha Venkataraman
(Columbia Univ.)
Single Molecule Junctions: Transport and Mechanics [Slides][Podcast][Aud][Cam]
10:20am MORNING BREAK
10:50am Peter Puschnig
(Univ. Leoben)
Reconstruction of Molecular Orbitals from Photoemission Data [Slides][Podcast][Aud][Cam]
11:30am Rex Godby
(Univ. of York)
Quantum Transport Beyond the Independent-Electron Approximation[Slides][Podcast][Aud][Cam]
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)

2:00pm Eberhard Gross
(MPI)
Time-Dependence and Optimal Control of Quantum Transport [Slides][Podcast][Aud][Cam]
2:40pm John Tully
(Yale Univ.)
Dynamics at Metal Surfaces: Electronic Excitations [Slides][Podcast][Aud][Cam]
3:20pm AFTERNOON BREAK
3:50pm Wei Ku
(BNL)
Recent Theoretical Development for Local Excitations in Correlated Charge-Transfer Insulators[Slides][Podcast][Aud][Cam]
4:10pm Hans Lueth
(IBN)
Electronic Structure and Transport in Semiconductor Nanostructures: Experiments and Theoretical Challenges [Slides][Podcast][Aud][Cam]
5:10pm SHUTTLE TO BWSCI

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Wednesday, November 04, 2009

Morning Session Chair: Giulia Galli (UC Davis)

9:00am Lucia Reining
(EPT)
Many-Body Perturbation Theory: Approaches and Applications, Limitations and Good News [Podcast][Aud][Cam]
10:00am Mark van Schilfgaarde
(ASU)
Quasiparticle Self-Consistent GW Approximation Applied to Magnetic Systems [Slides][Podcast][Aud][Cam]
10:40am MORNING BREAK
11:10am Tony Heinz
(Columbia Univ.)
Optical Spectroscopy of Graphene [Podcast][Aud][Cam]
11:50am Patrick Rinke
(UCSB)
When Many-Body Matters: The CO Adsorption Puzzle and Optical Properties of Color Centers [Slides][Podcast][Aud][Cam]
12:30pm LUNCH BREAK

Afternoon Session Chair: John Rehr (Univ. Washington)

2:00pm Ferdi Aryasetiawan
(Chiba Univ.)
Effective Coulomb Interaction and Downfolded Self-Energy of Many-Electron Systems [Slides][Podcast][Aud][Cam]
2:40pm Pina Romaniello
(Ecole Polytechnique)
The Self-Energy Beyond GW: Local and Non-Local Vertex Corrections [Slides][Podcast][Aud][Cam]
3:00pm AFTERNOON BREAK
3:30pm Audrius Alkauskas
(EPFL/CIME)
G0W0-RPA Study of the Momentum-Dependent Loss Function of Bulk Ag[Slides][Podcast][Aud][Cam]
3:50pm Giovanni Vignale
(Univ. Missouri)
Continuum Mechanics for Quantum Many-Body Systems[Slides][Podcast][Aud][Cam]
4:30pm Eli Rotenberg
(LBNL)
The Spectral Function of Graphene by ARPES: Plasmons, Friction, Defects [Podcast][Aud][Cam]
5:10pm RECEPTION
6:00pm SPECIAL EVENTS DINNER KITP Courtyard
8:00pm SHUTTLE TO BWSCI

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Thursday, November 05, 2009

Morning Session Chair: Lubos Mitas (NCSU)

9:00am Silke Biermann
(EPT, CPHT)
Materials Design using Correlated Materials? -- A Dynamical Mean Field View [Slides][Podcast][Aud][Cam]
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 [Slides][Podcast][Aud][Cam]
10:40am MORNING BREAK
11:10am Martin Head-Gordon
(UC Berkeley)
Quantum Chemistry: Standard Methods and New Frontiers in Wave Function Theory [Podcast][Aud][Cam]
12:10pm Benjamin Janesko
(Rice Univ.)
Long-Range Nonlocal Correlation in Approximate Density Functionals: RPA and JMP2 [Slides][Podcast][Aud][Cam]
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

Session Chair: Matthias Scheffler (Fritz-Haber Inst./UCSB)

9:00am Matthew Foulkes
(Imperial College)
Continuum Quantum Monte Carlo Methods: Introduction, Recent Developments, Successes, Failures, and Prospects [Slides][Podcast][Aud][Cam]
10:00am David Ceperley
(UIUC)
Quantum Monte Carlo for Materials: Recent Progress and Future Prospects [Slides][Podcast][Aud][Cam]
10:40am MORNING BREAK
11:10am Eleonora Luppi
(Ecole Polytechnique)
Nonlinear Optics from First Principles: A Time-Density Functional-Theory Approach[Slides][Podcast][Aud][Cam]
11:30am Paolo Umari
(SISSA/ISAS)
GW Quasi-Particle Spectra from Occupied States Only[Podcast][Aud][Cam]
11:50am Steven Louie
(UC Berkeley)
Many-Body Perturbation Theory Approach to Excitations in Solids and Nanostructures from First Principles [Podcast][Aud][Cam]
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

A.Z. Ziauddin Ahmed
(Univ. of Dhaka)
Calculation of the Electrical Resistivity of Amorphous Metals: A New Approach
Philip Allen
(SUNY/BNL)
Solar Hydrogen -- Theoretical Modeling of Photocatalytic Water Oxidation
Heiko Appel
(UCSD)
Stochastic Quantum Molecular Dynamics
Arjan Berger
(Ecole Polytechnique)
GW Without Empty States
Tom Berlijn
(SUNY/BNL)
Wannier Function Based First Principles Method for Disordered Systems
Volker Blum
(MPG)
Density Functional Theory and Beyond with FHI-Aims: Concepts and Applications
Kieron Burke
(UC Irvine)
Adiabatic Connection Based on Strictly-Correlated Electrons
Kieron Burke
(UC Irvine)
Partition Density Functional Theory
Kieron Burke
(UC Irvine)
Semiclassical Origins of Density Functional Theory
Kieron Burke
(UC Irvine)
Using Hydrogenic Orbitals to Improve DFT[Poster]
Federico Iori
(Ecole Polytechnique)
A Strong Correlation Study: The Paradigmatic Case of V2O3
Lars Ismer
(UCSB)
First Principles Based Stability Analysis of the Helix-Protein - The Role of Harmonic and Anharmonic Vibrations at Finite Temperatures
Hong Jiang
(Peking Univ.)
Localized and Itinerant States in D- and F-Electron Systems United by GW@LDA+U
Ken Jordan
(Univ. Pittsburgh)
Analysis of the Performance of Density Functional Theory for Describing the Interactions in the Water Hexamer
Anatole von Lilienfeld
(Sandia Nat'l Lab)
Alchemical Ab Initio Paths and Accurate Gradients in Chemical Compound Space
Franca Manghi
(Univ. Modena)
Many Body Effects in X-ray Absorption and Dichroism
Sergei Manzhos
(Univ. Tokyo)
Using Dimensionality Reduction to Build a Potential Energy Surface for N2O/Cu(100) from Extremely Sparse Ab Initio Data[Poster]
Sergei Manzhos
(Univ. Tokyo)
A General Method to Compute Vibrational Spectra from Discrete Samples of the Potential Energy Surface and Using a Flexible Basis[Poster]
Ann Mattsson
(Sandia Nat'l Lab)
The Subsystem Functional Scheme: The Armiento-Mattsson 2005 (AM05) Functional and Beyond[Poster]
Weine Olovsson
(Kyoto Univ.)
Core-Excitonic Effects in X-Ray Absorption Near-Edge Structure (XANES) Using the Bethe-Salpeter Equation
Peter Puschnig
(Univ. Leoben)
Application of the Bethe-Salpeter Equation to the Optical Properties of Organic Semiconductors and Hybrids with Carbon Nanotubes [Poster]
Lorenz Romaner
(Univ. Leoben)
Density Functional Theory Including Van der Waals Interactions: Application to Coinage Metals and Metal-Organic Hybrid Systems
Stephan Sagmeister
(Univ. Leoben)
Electron-Hole Pairs in Band-Gap Materials: Many-Body Perturbation Theory versus TDDFT[Poster]
Andre Schleife
(Univ. Jena)
Influence of Free Electrons on Excitons and Optical Properties of the Group-II Oxides ZnO and MgO[Poster]
Marius Stan
(LANL)
Models and Simulations of Real Materials
Jianwei Sun
(Tulane Univ.)
Optimal Non-Selfconsistent DFT Calculations: GGA and Meta-GGA Adsorption Energies of CO on Pt(111)
Yoshitaka Tateyama
(NIMS)
All-Electron Calculation of Nonadiabatic Couplings from TDDFT: Probing with the Hartree-Fock Exact Exchange[Poster]
Timo Thonhauser
(Wake Forest Univ.)
A van der Waals DFT Approach to Modeling Water
Marco Vanin
(DTU)
A Self-Consistent van der Waals Density Functional Study of Adsorption on Metal Surfaces
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

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