Speakers will give 30 minute talks, followed by 15 minutes for questions and discussion.
| Monday, 3 September | ||
|---|---|---|
| Chair: | Richard Martin | Atomic type orbitals |
| 9.30 | David Bowler | Welcome and opening remarks |
| 9.40 | Pablo Ordejón | Introduction to local orbitals and linear-scaling ab initio calculations |
| 10.15 | Gotthard Seifert | Optimized Atomic Orbitals for Solid State and Molecular Density Functional based calculations |
| 11.00 | Coffee | |
| 11.30 | Steven Kenny | Transferable Atomic Type Orbitals |
| 12.15 | Javier Junquera | Optimized Numerical Atomic Orbitals for Linear-Scaling calculations |
| 13.00 | Lunch | |
| 14.30 | Stan van Gisbergen | Linear scaling and parallelization in ADF |
| 15.15 | Coffee | |
| 15.30 | Discussion | |
| 16.30 | Close | |
| Tuesday, 4 September | ||
|---|---|---|
| Chair: | Gotthard Seifert | Gaussian type orbitals |
| 9.30 | Roberto Dovesi | Periodic ab initio calculations with the CRYSTAL program. Recent improvements. |
| 10.15 | Jürg Hutter | Reducing Prefactors in Linear Scaling DFT Calculations |
| 11.00 | Coffee | |
| 11.30 | Gustavo Scuseria | Linear Scaling Electronic Structure Methods Based on Gaussian Orbitals |
| 12.15 | Peter Reinhardt | Useful aspects of Epstein-Nesbet perturbation theory |
| 13.00 | Lunch | |
| 14.30 | Martin Head-Gordon | Some Recent Developments in Linear Scaling Methods using Gaussian Orbitals |
| 15.15 | Coffee | |
| 15.30 | Discussion | |
| 16.30 | Close | |
| Wednesday, 5 September | ||
|---|---|---|
| Chair: | Pablo Ordejón | Systematic basis sets |
| 9.30 | Jerry Bernholc | Grid-optimized localized orbitals and nearly O(N) ab initio calculations of quantum conductance |
| 10.15 | Chris-Kriton Skylaris | Optimisation of nonorthogonal generalised Wannier functions during order-N DFT calculations with plane-waves |
| 11.00 | Coffee | |
| 11.30 | Phil Sterne | A Finite-Element Approach to Large-Scale Electronic Structure Calculations |
| 12.15 | Stefan Goedecker | Wavelets, a potentially interesting basis set for O(N) electronic structure calculations |
| 13.00 | Lunch | |
| 14.30 | Discussion | |
| 15.30 | Close | |
| Thursday, 6 September | ||
|---|---|---|
| Chair: | Julian Gale | Linear-scaling methods |
| 9.30 | Mike Gillan | Linear-scaling and its relation with the embedding problem |
| 10.15 | Oswaldo Diéguez | O(N) calculations in metals with the finite temperature method |
| 11.00 | Coffee | |
| 11.30 | Matt Challacombe | On the linear scaling computation of orthogonality transformations with Gaussian-Type Atomic Orbitals |
| 12.15 | Richard Martin | Simulation of High Pressure Phases of Nitrogen using SIESTA |
| 13.00 | Lunch | |
| 14.30 | Weitao Yang | Linear Scaling Approaches with the Divide-and-Conquer Method and with Localized Orbitals |
| 15.15 | Coffee | |
| 15.30 | Discussion | |
| 16.30 | Close | |
| Friday, 7 September | ||
|---|---|---|
| Chair: | Mike Gillan | Linear-scaling applications and Wannier function analysis |
| 9.30 | Andrew Horsfield | A DFT study of Co on Si(001) |
| 10.15 | Coffee | |
| 10.45 | Alberto Bert | Electronic structure characterization of crystalline compounds through their localized Wannier Functions |
| 11.30 | Ivo Souza | Maximally-localized Wannier functions for entangled energy bands |
| 12.30 | Close | |