Linear-scaling ab initio calculations: applications and future directions

September 3, 2007 to September 6, 2007

Location : CECAM 46 allée d'Italie 69007 Lyon France

Details	Participants	Program	Abstracts
A linear scaling three dimensional fragment method for ab initio calculations Lin-Wang Wang, Zhengji Zhao, Juan Meza Large scale electronic structure calculation theory and several applications Takeo Fujiwara, Takeo Hoshi Ab initio molecular dynamics with linear scaling: foundations and applications Eiji Tsuchida Wavelets as a basis set for linear scaling electronic structure calculations Mark Rayson, Prof. Stefan Goedecker. CONQUEST: A Linear Scaling DFT Code David R. Bowler, Tsuyoshi Miyazaki, Antonio Torralba, Veronika Brazdova, Milica Todorovic, Takao Otsuka and Mike Gillan Local Correlation Theory and Electronic Delocalization Joseph Subotnik Large-scale calculations with the tight-binding (screened) KKR method Rudolf Zeller Peta-scalable Reactive Molecular Dynamics Simulation of Mechanochemical Processes Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, Fuyuki Shimojo, Priya Vashishta A DFT study on the structural stability of Ge 3D nanostructures on Si(001) using CONQUEST Tsuyoshi Miyazaki, D. R. Bowler, M. J. Gillan, T. Otsuka, T. Ohno Wavelets as a basis set for electronic structure calculations and electrostatic problems Stefan Goedecker Maximally-Localised Wannier Functions as Building Blocks for Large-Scale Electronic Structure Calculations Arash A. Mostofi, Nicola Marzari Semiclassical approach to density functional theory Kieron Burke A miscellaneous overview of SIESTA algorithms Jose M. Soler O(N) Krylov subspace method for large-scale ab initio electronic structure calculations Taisuke Ozaki Partition-of-unity finite element method for large, accurate electronic-structure calculations of metals John E. Pask, Natarajan Sukumar, University of California, Davis An O(N) time-domain algorithm for TDDFT GuanHua Chen Toward efficient wavefunction based linear scaling energy minimization Valery Weber Kernel optimisation and the physical significance of optimised local orbitals in the ONETEP code Peter Haynes, Chris-Kriton Skylaris, Arash Mostofi and Mike Payne Ab initio transport calculations in defected carbon nanotubes using O(N) techniques Blanca Biel, F.J. Garcia-Vidal, A. Rubio and F. Flores Exact embedding of local defects in crystals using Maximally Localized Wannier Functions Eric Cancès Towards a Linear Scaling Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics Thomas Kühne, Michele Ceriotti, Matthias Krack and Michele Parrinello Accurate O(N) first-principles DFT calculations using finite differences and confined orbitals Jean-Luc Fattebert Density Functional Embedding for Molecular Systems Marcella Iannuzzi Faster GW calculations in larger model structures using ultralocalized nonorthogonal Wannier functions Paolo Umari ONETEP: Linear-scaling DFT with plane waves Chris-Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, Mike C. Payne Recent developments and applications of the real-space multigrid (RMG) method Jerzy (Jerry) Bernholc, M. Hodak, W. Lu, and F. Ribeiro Partial linear scaling for quantum Monte Caro calculations on condensed matter Mike Gillan Linear Scaling Calculations with the Divide-and-Conquer Approach and with Non-orthogonal Localized Orbitals Weitao Yang