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