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Day 1 - September, 3rd 2007

Applications to nanostructures and biomolecules

• 09:00 to 09:15 - Welcome
• 09:15 to 10:00 - Tsuyoshi Miyazaki
  
  A DFT study on the structural stability of Ge 3D nanostructures on Si(001) using CONQUEST
• 10:00 to 10:45 - Takeo Fujiwara
  
  Large scale electronic structure calculation theory and several applications
• 10:45 to 11:15 - Coffee Break
• 11:15 to 12:00 - Marcella Iannuzzi
  
  Density Functional Embedding for Molecular Systems
• 12:00 to 12:45 - Chris-Kriton Skylaris
  
  ONETEP: Linear-scaling DFT with plane waves
• 12:45 to 14:15 - Lunch Break
• 14:15 to 15:00 - Arash A. Mostofi
  
  Maximally-Localised Wannier Functions as Building Blocks for Large-Scale Electronic Structure Calculations
• 15:00 to 15:45 - Lin-Wang Wang
  
  A linear scaling three dimensional fragment method for ab initio calculations
• 15:45 to 16:15 - Coffee Break
• 16:15 to 17:00 - Aiichiro Nakano
  
  Peta-scalable Reactive Molecular Dynamics Simulation of Mechanochemical Processes
• 17:00 to 17:45 - Jerzy (Jerry) Bernholc
  
  Recent developments and applications of the real-space multigrid (RMG) method

Day 2 - September, 4th 2007

Energy minimisation functionals and algorithms

• 09:00 to 09:45 - David R. Bowler
  
  CONQUEST: A Linear Scaling DFT Code
• 09:45 to 10:30 - Peter Haynes
  
  Kernel optimisation and the physical significance of optimised local orbitals in the ONETEP code
• 10:30 to 11:00 - Coffee Break
• 11:00 to 11:45 - Jose M. Soler
  
  A miscellaneous overview of SIESTA algorithms
• 11:45 to 12:30 - Stefan Goedecker
  
  Wavelets as a basis set for electronic structure calculations and electrostatic problems
• 12:30 to 14:00 - Lunch Break
• 14:00 to 14:45 - Mark Rayson
  
  Wavelets as a basis set for linear scaling electronic structure calculations
• 14:45 to 15:30 - Taisuke Ozaki
  
  O(N) Krylov subspace method for large-scale ab initio electronic structure calculations
• 15:30 to 16:00 - Coffee Break
• 16:00 to 16:45 - Valery Weber
  
  Toward efficient wavefunction based linear scaling energy minimization
• 16:45 to 17:30 - Jean-Luc Fattebert
  
  Accurate O(N) first-principles DFT calculations using finite differences and confined orbitals
• 17:30 to 18:15 - Weitao Yang
  
  Linear Scaling Calculations with the Divide-and-Conquer Approach and with Non-orthogonal Localized Orbitals

Day 3 - September, 5th 2007

Linear-scaling methods in dynamics simulations or beyond DFT and ground state properties

• 09:00 to 09:45 - GuanHua Chen
  
  An O(N) time-domain algorithm for TDDFT
• 09:45 to 10:30 - Joseph Subotnik
  
  Local Correlation Theory and Electronic Delocalization
• 10:30 to 11:00 - Coffee Break
• 11:00 to 11:45 - Eiji Tsuchida
  
  Ab initio molecular dynamics with linear scaling: foundations and applications
• 11:45 to 12:30 - Thomas Kühne
  
  Towards a Linear Scaling Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
• 12:30 to 14:00 - Lunch Break
• 14:00 to 14:45 - Mike Gillan
  
  Partial linear scaling for quantum Monte Caro calculations on condensed matter
• 14:45 to 15:30 - Eric Cancès
  
  Exact embedding of local defects in crystals using Maximally Localized Wannier Functions
• 15:30 to 16:00 - Coffee Break
• 16:00 to 16:45 - Paolo Umari
  
  Faster GW calculations in larger model structures using ultralocalized nonorthogonal Wannier functions
• 16:45 to 17:45 - Discussion
• 20:00 to 22:00 - Dinner

Day 4 - September, 6th 2007

Other approaches for linear-scaling, including methods for metals

• 09:00 to 09:45 - John E. Pask
  
  Partition-of-unity finite element method for large, accurate electronic-structure calculations of metals
• 09:45 to 10:30 - Kieron Burke
  
  Semiclassical approach to density functional theory
• 10:30 to 11:00 - Coffee Break
• 11:00 to 11:45 - Blanca Biel
  
  Ab initio transport calculations in defected carbon nanotubes using O(N) techniques
• 11:45 to 12:15 - Rudolf Zeller
  
  Large-scale calculations with the tight-binding (screened) KKR method
• 12:15 to 12:30 - Closing word