Computer Simulation Studies in Condensed-Matter Physics VI: Proceedings of the Sixth Workshop, Athens, GA, USA, February 22–26, 1993

221 Pages·1993·10.708 MB·English

by  D. P. Landau, K. K. Mon, H.-B. Schüttler (auth.), Professor David P. Landau Ph. D., Professor K. K. Mon Ph. D., Professor Heinz-Bernd Schüttler Ph. D. (eds.)

Springer
Proceedings in Physics 76
Springer Proceedings in Physics
Managing Editor: H. K. V. Lotsch
46 Cellular Automata and Modeling 62 Surface Science: Lectures on Basic Concepts
of Complex Physical Systems and Applications
Editors: P. Manneville. N. Boccara, Editors: F. A. Ponce and M. Cardona
G. Y. Vichniac, and R. Bidaux
63 Coherent Raman Spectroscopy: Recent Advances
47 Number Theory and Physics Editors: G. Marowsky and V. V. Smirnov
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48 Many-Atom Interactions in Solids
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and M. I. Manninen Editors. K.-l. Aoki and M. Kobayashi
49 Ultrafast Phenomena in Spectroscopy 66 The Structure and Conformation
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50 Magnetic Properties of Low-Dimensional
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and I. L. Moran-L6pez and S. Pnevmatikos
51 The Physics and Chemistry 68 Time-Resolved Vibrational Spectroscopy V
of Organic Superconductors Editor: H. Takahashi
Editors: G. Saito and S. Kagoshima 69 Evolution of Dynamical Structures
52 Dynamics and Patterns in Complex Fluids: in Complex Systems
New Aspects of the Physics-Chemistry Editors: R. Friedrich and A. Wunderlin
Interface 70 Computational Approaches
Editors: A. Onuki and K. Kawasaki in Condensed-Matter Physics
53 Computer Simulation Studies Editors: S. Miyashita, M. [mada,
in Condensed-Matter Physics III and H. Takayama
Editors: D. P. Landau, K. K. Mon, 71 Amorphous and Crystalline Silicon Carbide IV
and H.-B. Schuttler Editors: C. Y. Yang, M. M. Rahman,
54 Polycrystalline Semiconductors II and G. L. Harris
Editors: I. H. Werner and H. P. Strunk 72 Computer Simulation Studies
55 Nonlinear Dynamics and Quantum Phenomena in Condensed-Matter Physics IV
in Optical Systems Editors: D. P. Landau, K. K. Mon,
Editors: R. Vilaseca and R. Corbalan and H.-B. Schuttler
56 Amorphous and Crystalline Silicon Carbide III, 73 Surface Science: Principles and Applications
and Other Group IV-IV Materials Editors: R. F. Howe, R. N. Lamb, K. Wandelt
Editors: G. L. Harris, M. G. Spencer, 74 Excitations in Superlattices
and C. Y. Yang and Multi-Quantum Wells
57 Evolutionary Trends in the Physical Sciences Editors: M. G. Coltam and M. Singh
Editors: M. Suzuki and R. Kubo 75 Computer Simulation Studies
58 New Trends in Nuclear Collective Dynamics in Condensed-Matter Physics V
Editors: Y. Abe, H. Horiuchi, Editors: D. P. Landau, K. K. Mon,
and K. Matsuyanagi and H.-B. Schuttler
59 Exotic Atoms in Condensed Matter 76 Computer Simulation Studies
Editors: G. Benedek and H. Schneuwly iEnd Citoornsd: eDn.s ePd. -LMaantdtearu ,P ih.Y sKic. sM VoI n,
60 The Physics and Chemistry and H.-B. Schuttler
of Oxide Superconductor;
Editors: Y. [ye and H. Yasuoka
61 Surface X-Ray and Neutron Scattering
Editors: H. Zabel and l. K. Robinson
Volumes 1-45 are listed at the end of the book
D. P. Landau K. K. Mon H.-B. Schuttler (Eds.)
Computer Simulation
Studies in Condensed
Matter Physics VI
Proceedings of the Sixth Workshop
Athens, GA, USA, February 22-26, 1993
With 90 Figures
Springer-Verlag
Berlin Heidelberg New York
London Paris Tokyo
Hong Kong Barcelona
Budapest
Professor David P. Landau, Ph. D.
Professor K. K. MOD, Ph. D.
Professor Heinz-Bernd Schiittler, Ph. D.
Center for Simulation Physics
The University of Georgia
Athens, GA 30602, USA
ISBN-13:978-3-642-78450-7 e-ISBN-13:978-3-642-78448-4
DOl: 10.1007/978-3-642-78448-4
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Preface
Computer simulations are playing an ever-increasing role in both research and
instruction. As the simulations community began to grow, we sensed a need
for a meeting place for both experienced simulators and neophytes to discuss
new techniques and recent results in an environment which promotes extended
discussion. As a consequence, The Center for Simulational Physics established
an annual workshop on Recent Developments in Computer Simulation Studies
in Condensed Matter Physics. This year's workshop was the 6th in this series
and the interest which the scientific community has shown demonstrates quite
clearly the useful purpose which the series has served. The topics covered at these
workshops have evolved in time, and this year's program showed an emphasis
on algorithms for evolving architectures and for problems in materials science.
The workshop was held at The University of Georgia, February 22-26, 1993,
and these proceedings form a record which is published with the goal of timely
dissemination of the material to a wider audience.
These proceedings are composed of three parts. The first part contains invited
papers which deal with simulational studies of classical systems and includes
an introduction to some new simulation techniques and special-purpose comput
ers as well. A separate section of the proceedings is devoted to invited papers
on quantum systems including new results for strongly correlated electron and
quantum spin models. The final section is comprised of contributed presentations.
We hope that readers will benefit from papers in their own speciality as well
as profit from exposure to new algorithms, methods of analysis, and conceptual
developments. We have already learned that fruitful collaborations and new re
search projects have resulted from these gatherings at the University of Georgia
and we hope that these proceedings will further expand this tendency.
This year's workshop was made possible through the generous support of
the Vice-President for Academic Affairs, the Dean of Arts and Sciences, and the
Center for Simulational Physics at the University of Georgia.
Athens, GA D.P. Landau
May, 1993 K.K. Mon
H.-B. Schuttler
v
Contents
Computer Simulation Studies in Condensed Matter Physics:
An Introduction
By D.P. Landau, K.K. Mon, and H.-B. Schuttler ................. 1
Part I Classical Systems
Ising-Model Relaxation as Testing Ground for Modem Computers
By D. Stauffer (With 5 Figures) ............................ 5
Large-Scale Lattice-Gas Simulations:
A Case Study in Parallel Programming
By G.A. Kolnjng (With 3 Figures) .•........................ 18
Vibrated Granular Assemblies: Fluidization and -Convection
By P.A. Thompson (With 9 Figures) ......................... 31
Simulation and Visualization of Dynamic Recrystallization
in Polycrystals
By P. Peczak and M.J. Luton (With 6 Figures) .................. 46
Part II Quantum Systems
Dynamic Anomalies and Scaling
in the Infinite-Dimensional Hubbard Model
By M. Jarrell and Th. Pruschke (With 11 Figures) 61
Higher-Order Decomposition Theory of Exponential Operators
and Its Applications to QMC and Nonlinear Dynamics
By M. Suzuki and K. Umeno (With 12 Figures) ................. 74
Bayesian Inference and Computer Simulations
By J.E. Gubematis ..................................... 87
Phase Transitions in Adsorbates with Internal Quantum States
By D. Marx (With 4 Figures) .............................. 100
Vertex Models and Quantum-Spin Systems: A Nonlocal Approach
By H.G. Evertz and M. Marcu (With 2 Figures) ................. 109
VII
Ground-State Projection with Auxiliary Fields:
Imaginary-Tune and Simulation-Time Dynamics
By S. Fahy (With 3 Figures) .............................. 122
Part ill Contributed Papers
Lattice Boltzmann Simulations of the Kinetics of Domain Growth
in Porous Media
By D. Grunau, T. Lookman, S. Chen, and A. Lapedes (With 3 Figures) 137
Irreversible Multilayer Adsorption
By P. Nielaba, V. Privman, and J.-S. Wang .................... 143
Dynamic "Damage-Spreading" Properties for the Ising Model
By N. Jan (With 1 Figure) ................................ 148
Multicanonical Simulation of the van Hemmen Spin Glass
By M. Katoot, U. Hansmann, and T. Celik (With 3 Figures) 152
A Monte-Carlo Study of the Driven Transport
in a Non-Equilibrium Steady-State (NESS) System
By Y. He and R.B. Pandey (With 2 Figures) ................... 156
Front Prop~gation, Interfacial Growth and Pinning
in a Computer-Simulation Model
By R.B. Pandey (With 2 Figures) ........................... 159
Monte-Carlo Simulation of Urea Electrosorption on Platinum
By P.A. Rikvold, A. Wieckowski, Q. Wang, c.K. Rhee, and M. Gamboa
(With 2 Figures) .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 162
Prediction of Peptide Conformation by the Multicanonical Algorithm
By U.H.E. Hansmann and Y. Okamoto (With 2 Figures) ........... 168
Study of ±J Ising Spin Glasses via Multicanonical Ensemble
By T. Celik, U.H.E. Hansmann, and B. Berg (With 4 Figures) 173
Markov-Property Applications to Ising Model Calculations
By G.A. Baker, Jr. ..................................... 178
New Ensembles for Constant-Chemical-Potential Simulations
By J.R. Ray and R.J. Wolf (With 5 Figures) .................... 183
Computer Studies of the Baxter-Wu Model:
Algorithms, Corrections to Scaling, and Regular Impurities
By M.A. Novotny and H.G. Evertz (With 3 Figures) .............. 188
Diluted Heisenberg Ferromagnets with Competing Ferro- and
Antiferromagnetic Interactions: Evidence for a New Universality Class?
By M. D'Onorio De Meo, J.D. Reger, and K. Binder (With 3 Figures) .. 193
VIII
Quantum Monte Carlo with Complex Weights
By L. Zhang, G. Canright, and T. Barnes (With 2 Figures) .......... 199
Decoupled-Cell Monte-Carlo Calculations
of Critical Properties of the Spin-l/2 Heisenberg Model
By C.J. Sisson and R.J. Creswick (With 2 Figures) ............... 204
Simulating the Euclidean Time - SchrOdinger Equation Using an Intel
iPSC/860 Hypercube: Application to the t - J Model of High-Tc
Superconductivity
By M.D. Kovarik and T. Barnes (With 1 Figure) . . . . . . . . . . . . . . . .. 209
Index of Contributors. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 215
IX
Computer Simulation Studies in Condensed Matter Physics:
An Introduction
D.P. Landau, K.K. Mon, and H.-B. Schiittler
Center for Simulational Physics, The University of Georgia,
Athens, GA 30602, USA
This year's workshop includes papers which deal with several different facets of the
rapidly developing area of computer simulations in condensed matter physics. This year's
proceedings are divided into three parts, the first two of which contain the invited
presentations. The invited talks include rather long papers which have some pedagogical
content, and at the end of this volume we present a number of shorter, contributed papers
which prese£t very recent research results.
To open the volume, Stauffer reports the results of Ising model simulations on a
variety of different recently developed computer architectures. He concentrates on the
study of the relaxation of the magnetization at the critical point and extracts estimates for
the dynamic critical exponent for lattice dimensionality varying from d=2 to d=7. In a
second paper which emphasizes new computational aspects as well as physics, Kohring
presents a study of parallel computation with lattice gas simulation. Benchmarks and
results for up to 200 million particles are given for a wide range of platforms! Thompson
then discusses molecular dynamics simulations of non-cohesive granular assemblies under
vibrations. The author shows that many aspects of fluidization and convection observed in
experiments can be reproduced using simple models for inter-grain dynamics. In the last
paper in this section, Peczak and Luton apply Monte Carlo methods to the study of
dynamic crystalization in polycrystalline alloys. They not only make quantitative
measurements about the properties of the system but also show how visualization can play
an important role in illuminating the nature of the recrystallization process.
The second section of these proceedings consists of six invited presentations on
quantum systems. First, Jarrell and Pruschke discuss the recently developed quantum
Monte Carlo algorithm for simulating the Hubbard model in infinite dimension. They
compare new results obtained with this algorithm to those found by the non-crossing
approximation. Specifically, they discuss dynamic anomalies and scaling laws found in the
resistivity and NMR relaxation rate, respectively, above and below a novel characteristic
Kondo-like temperature scale. Suzuki and Umeno then propose a new type of
higher~rder decomposition theory of operator exponentials which can be used for quantum
Monte Carlo simulations and systems of non~near dynamics. Explicit examples are given
up to 10th order; these decompositions are then applied to and tested on a simple
non-linear system with chaotic Hamiltonian dynamics. The paper by Gubernatis
introduces methods of Bayesian inference which have been applied very successfully to the
extraction of real-frequency excitation spectra of quantum systems from Quantum Monte
Carlo simulation data of imaginary-time dynamical correlation functions. He briefly
reviews these and other recent applications in quantum Monte Carlo studies. The paper by
Marx discusses applications of a path-integral Monte Carlo approach to study adsorbates
with internal quantum states. In this approach, only certain internal molecular degrees of
freedom are treated explicitly as quantum mechanical while other (translational) degrees of
freedom are still approximated by classical mechanics. Results for a simple
two-dimensional fluid model as well as realistic models of N2 on graphite are presented.
Evertz and Marcu then discuss a new type of cluster-flipping algorithm, the "loop
algorithm", which allows one to perform non-local updates in Monte Carlo simulations of
vertex and quantum spin models. As an example, the application of this method to the
6-vertex model is discussed. The effectiveness of the method in reducing critical slowing
down is demonstrated fo the case of the F-model. This section is completed by Fahy who
discusses the auxiliary-field groundstate projection method for the Hubbard model and its
implementation in a molecular dynamics-Monte Carlo hybrid algorithm. A novel feature
Springer Proceedings in Physics, Vol. 76
Computer Simuladon Studies In Condensed·Matter Physics VI
Editors: D.P. Landau, K.K. Moo, H.·B. Schiilller @ Springer·Verlag Berlin Heidelberg 1993
in the sampling of the auto-correlation behavior of this algorithm, involving "sticking"
behavior of the auxiliary field configuration, is presented. The paper illucidates how this
sticking behavior is related to the imaginary-time propagation of states near distinct
mean-field configurations of the auxiliary field.
Papers in the third, and final, portion of these proceedings are the short,
contributed presentations. They represent a wide array of topics and techniques and show
the richness of current activity in the field. In the first paper Gronau et al. show how the
lattice Boltzmann method can be used to study the kinetics of domain growth of a binary
fluid in porous media. Next, Nielaba et al. use analytical and numerical methods to study
random sequential adsorption for one-and two-dimensional models of multilayer
adsorption processes. Damage spreading is then used by Jan to study the time-dependent
correlation for the Ising model. Katoot et al. report a study of the van Hemmen spin glass
by multi canonical simulation. He and Pandey study the transport properties of a binary
fluid mixture in the presence of a linear gradient field. Pandey then presents a simulation
of front propagation, interfacial growth and pinning in a model for the spread of a wetting
fluid. Rikvold et al. report a Monte Carlo simulation of a lattice gas model for
electrochemical adsorption of urea on platinum. Hansmann and Okamoto consider the
application of the multicanonical algorithm to the prediction of peptide conformation.
Then, Celik at al. discuss a study of the Ising spin glass via multi canonical ensemble
simulation. Baker describes the Markov property and applications to parallel computation;
the idea is illustrated with data from one and two dimensional nearest neighbor Ising
models. A new ensemble for constant chemical potential Monte Carlo simulations is
reported by Ray and Wolf who present some results for a model of liquid palladium.
Novotny and Evertz present new results on the Baxter-Wu model obtained using using
transfer matrix and Monte Carlo methods and also describe a new cluster algorithm which
avoids critical slowing down. De Meo et al. report a Monte Carlo simulation of the site
diluted face centered cubic, classical Heisenberg model; in contrast to theoretical
predictions they find a new type of critical behavior. Zhang et al. present a diffusion
quantum Monte Carlo algorithm with complex weights for the simulation of systems such
as anyons or systems in external magnetic fields. Sisson and Creswick discuss decoupled
cell Monte Carlo calculation of the critical properties of the spin-l/2 Heisenberg model in
three dimensions. In the final paper of the proceedings, Kovarik and Barnes present a
Monte Carlo simulation of a two dimensional dynamical Fermion problem carried out on
an Intel iPSC/860 Hypercube.
2