Computer Simulation Studies in Condensed-Matter Physics XVII: Proceedings of the Seventeenth Workshop, Athens, GA, USA, February 16-20, 2004 (Springer Proceedings in Physics Book 103)

Annotation This status report features the most recent developments in the field, spanning a wide range of topical areas in the computer simulation of condensed matter/materials physics. Both established and new topics are included, ranging from the statistical mechanics of classical magnetic spin models to electronic structure calculations, quantum simulations, and simulations of soft condensed matter. The book presents new physical results as well as novel methods of simulation and data analysis. Highlights of this volume include various aspects of non-equilibrium statistical mechanics, studies of properties of real materials using both classical model simulations and electronic structure calculations, and the use of computer simulations in teaching. Features Status report on the latest developments in simulations in condensed-matter physics Front Matter....Pages 6-6 Computer Simulation Studies in Condensed Matter Physics: An Introduction....Pages 1-4 Shake, Rattle or Roll: Things to do with a Granular Mixture on a Computer....Pages 7-18 Numerical Simulations of Critical Dynamics far from Equilibrium....Pages 19-24 Front Matter....Pages 25-42 Entropy Driven Phase Separation....Pages 44-44 Supercooled Liquids under Shear: Computational Approach....Pages 45-60 Optimizing Glasses with Extremal Dynamics....Pages 61-73 Front Matter....Pages 74-79 Generalized-Ensemble Simulations of Small Proteins....Pages 80-84 A Biological Coevolution Model with Correlated Individual-Based Dynamics....Pages 86-86 An Image Recognition Algorithm for Automatic Counting of Brain Cells of Fruit Fly....Pages 87-89 Preferred Binding Sites of Gene-Regulatory Proteins Based on the Deterministic Dead-End Elimination Algorithm....Pages 90-94 Front Matter....Pages 95-99 Geometric Cluster Algorithm for Interacting Fluids....Pages 100-106 Polymer Simulations with a Flat Histogram Stochastic Growth Algorithm....Pages 108-108 Convergence of the Wang-Landau Algorithm and Statistical Error....Pages 109-121 Wang-Landau Sampling with Cluster Updates....Pages 122-135 Multibaric-Multithermal Simulations for Lennard-Jones Fluids....Pages 136-141 A Successive Umbrella Sampling Algorithm to Sample and Overcome Free Energy Barriers....Pages 142-145 Front Matter....Pages 146-150 C++ and Generic Programming for Rapid Development of Monte Carlo Simulations....Pages 151-154 Visualization of Vector Spin Configurations....Pages 156-156 Front Matter....Pages 157-168 The BlueGene/L Project....Pages 169-173 Front Matter....Pages 156-156 All-Electron Path Integral Monte Carlo Simulations of Small Atoms and Molecules....Pages 174-178 Projective Dynamics in Realistic Models of Nanomagnets....Pages 180-180 Cumulants for an Ising Model for Folded 1-d Small-World Materials....Pages 181-195 Embryonic Forms of Nickel and Palladium: A Molecular Dynamics Computer Simulation....Pages 196-200 Front Matter....Pages 201-204 Usage of Pattern Recognition Scheme in Kinetic Monte Carlo Simulations: Application to Cluster Diffusion on Cu(111)....Pages 205-212 Including Long-Range Interactions in Atomistic Modelling of Diffusional Phase Changes....Pages 214-214 Br Electrodeposition on Au(100): From DFT to Experiment....Pages 215-240 Simulation of ZnSe, ZnS Coating on CdSe Substrate: The Electronic Structure and Absorption Spectra....Pages 241-257 Simulation of Islands and Vacancy Structures for Si/Ge-covered Si(001) Using a Hybrid MC-MD Algorithm....Pages 258-264 Spin-Polarons in the FM Kondo Model....Pages 265-269 ....Pages 270-275 Over ?fteen years ago, because of the tremendous increase in the power and utility of computer simulations, The University of Georgia formed the ?rst institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the international simulations c- munityexpandedfurther,wesensedaneedforameetingplaceforbothex- riencedsimulatorsandneophytestodiscussnewtechniquesandrecentresults in an environment which promoted lively discussion. As a consequence, the Center for Simulational Physics established an annual workshop on Recent DevelopmentsinComputerSimulationStudiesinCondensedMatterPhysics. This year’s workshop was the seventeenth in this series, and the continued interest shown by the scienti?c community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, February 16–20, 2004, and these proce- ings provide a “status report” on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to o?er a special thanks to IBM and to SGI for partial support of this year’s workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will bene?t from specialized results as well as pro?t from exposure to new algorithms, methods of analysis, and conceptual dev- opments.