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Contents to volume 147
Computer Physics Communications 147 (2002) 859–869 www.elsevier.com/locate/cpc
Contents to volume 147 Proceedings of the Europhysics Conference on Computational Physics (CPP 2001) Computational Modeling and Simulation of Complex Systems Aachen, Germany September 5–8, 2001 Editors: N. Attig, R. Esser, M. Kremer N. Attig, R. Esser and M. Kremer Preface Contents
xi xvii
Section I. Invited plenary contributions C.F. Lopez, P.B. Moore, J.C. Shelley, M.Y. Shelley and M.L. Klein Computer simulation studies of biomembranes using a coarse grain model
1
G. Tóth, C. Denniston and J.M. Yeomans Modeling nematohydrodynamics in liquid crystal devices
7
F. Esquembre Computers in physics education
13
D. Sornette Pushing the limits: Extremes and crashes in finance and economics
19
K. Binder Simulations of phase transitions in macromolecular systems
22
C. McCurdy, H.D. Simon, W.T.C. Kramer, R.F. Lucas, W.E. Johnston and D.H. Bailey Future directions in scientific supercomputing for computational physics
34
M.E.J. Newman The structure and function of networks
40
H. Satz Cluster percolation and thermal critical behavior
46
0010-4655/2002 Published by Elsevier Science B.V. PII: S 0 0 1 0 - 4 6 5 5 ( 0 2 ) 0 0 6 3 8 - 0
860
Contents to volume 147
B.A. Berg Generalized ensemble simulations for complex systems
52
H.W.J. Blöte, J.R. Heringa and E. Luijten Cluster Monte Carlo: Extending the range
58
P. Grassberger Go with the winners: a general Monte Carlo strategy
64
Section II. Materials science K. Schwarz, P. Blaha and G.K.H. Madsen Electronic structure calculations of solids using the WIEN2k package for material sciences
71
K. Hukushima Extended ensemble Monte Carlo approach to hardly relaxing problems
77
M.H. Müser On new efficient algorithms for PIMC and PIMD
83
P.H. Borcherds A computational study of some Josephson junction circuits
87
M. Huhtala, A. Kuronen and K. Kaski Computational studies of carbon nanotube structures
91
S.-H. Tsai, A. Bunker and D.P. Landau Dynamic critical behavior of the classical anisotropic BCC Heisenberg antiferromagnet
97
M. Pleimling Phase transitions at surfaces, edges, and corners
101
M. Ahr, M. Biehl and T. Volkmann Modeling (001) surfaces of II–VI semiconductors
107
L. Brendel, A. Schindler, M. von den Driesch and D.E. Wolf Different types of scaling in epitaxial growth
111
J. Marro, J.M. Cortes and P.I. Hurtado Modeling nonequilibrium phase transitions and critical behavior in complex systems
115
B.K. Chakrabarti and A. Misra Dynamic transitions in pure Ising magnets under pulsed and oscillating fields
120
K. Kadau, P. Entel and P.S. Lomdahl Molecular-dynamics study of martensitic transformations in sintered Fe–Ni nanoparticles
126
M.-H. Tsai First-principle molecular-dynamics simulations of the sticking of Ga and N gas-phase atoms on wurtzite GaN surfaces 130 S. Luding From microscopic simulations to macroscopic material behavior
134
Contents to volume 147
861
D.C. Rapaport The wonderful world of granular ratchets
141
J. Cai and J.-S. Wang Friction between Si tip and (001)-2 × 1 surface: A molecular dynamics simulation
145
N.B. Wilding and F. Schmid Wetting of a symmetrical binary fluid mixture on a wall
149
C. Brangian, W. Kob and K. Binder Ergodicity breaking in a mean field Potts glass: A Monte Carlo investigation
154
I. Barvík, J. Štˇepánek and J. Bok Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with xylo/phosphodiesteric and xylo/phosphonate internucleoside linkages and their natural counterpart 158 J. Buršík Phase constitution of Ni-based quaternary alloys studied by Monte Carlo simulation
162
M. Celino and C. Massobrio First principles investigation of the intermediate range order in disordered materials: the case of SiSe2
166
H. Liu, Ch. Elster and W. Glöckle Numerical implementation of three-body forces in bound state Faddeev calculations in three dimensions
170
R. Fabia´nski, L. Firlej and B. Kuchta Six-state model of cyanoadamantane crystal. MC simulations
174
J.H. Los and A. Fasolino Monte Carlo simulations of carbon-based structures based on an extended Brenner potential
178
S. Itoh and U. Nagashima Variation effect on the insecticide activity of DDT analogues. A chemometric approach
182
D.F. Ihrig, J. Stockhaus, F. Scheide, O. Winkelhake and O. Streuber Quantification of channels of plasma polymerization using a chemical model based on mass spectrometry 186 D. Kadau, G. Bartels, L. Brendel and D.E. Wolf Contact dynamics simulations of compacting cohesive granular systems
190
G. Kamieniarz, R. Matysiak, A. Caramico D’Auria, F. Esposito and C. Benelli Large-scale simulations of the finite-temperature properties of the molecular assemblies Mn6 and Ni12
194
T.E. Karakasidis Vibrational properties of a 5(310)[001] NiO grain boundary as a function of temperature: A molecular dynamics simulation 198 M. Knaup, P.-G. Reinhard, C. Toepffer and G. Zwicknagel Wave Packet Molecular Dynamics simulations of hydrogen at mbar pressures
202
L.I. Kurkina Density-functional study of multielectron ionization of sodium clusters by strong femtosecond laser pulses 205
862
Contents to volume 147
Y. Li, O. Voskoboynikov, C.P. Lee and S.M. Sze Calculation of induced electron states in three-dimensional semiconductor artificial molecules
209
Y. Li, J.-W. Lee, T.-W. Tang, T.-S. Chao, T.-F. Lei and S.M. Sze Numerical simulation of quantum effects in high-k gate dielectric MOS structures using quantum mechanical models 214 U. Brodatzki and K. Mecke Simulating stochastic geometries: morphology of overlapping grains
218
C. Mischler, W. Kob and K. Binder Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
222
F. Much, M. Ahr, M. Biehl and W. Kinzel A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth
226
B. Nestler and A.A. Wheeler Phase-field modeling of multi-phase solidification
230
J. Ni and B. Gu Kinetics of ordering during codeposition
234
S. Pisov and A. Proykova Charge dependence of temperature-driven phase transitions of molecular nanoclusters: Molecular dynamics simulation 238 R. Radev and A. Proykova Parallel J-W Monte Carlo simulations of thermal phase changes in finite-size systems
242
P. Cain, F. Milde, R.A. Römer and M. Schreiber Use of cluster computing for the Anderson model of localization
246
W. Selke, F. Szalma and J.S. Hager Fluctuations of steps on crystal surfaces
251
D.V. Brunev, I.G. Neizvestny, N.L. Shwartz and Z.Sh. Yanovitskaya Interlayer atomic diffusion as the reason for self-assembled quantum dot formation
255
J.H. Werth, S.M. Dammer, F. Farkas, H. Hinrichsen and D.E. Wolf Agglomeration in charged suspensions
259
J. Yamasaki and N. Hatano A new algorithm of analyzing the metal-insulator transition of the Anderson model
263
Y. Yamazaki, H. Gleiter, J. Tani, Y. Abe, K. Nakamura, H. Mizoguchi, T. Irie, M. Watanabe and D. Ito Mesoscopic phase transitions and their critical behavior of nanostructured materials
267
I.G. Neizvestny, N.L. Shwartz, Z.Sh. Yanovitskaya and A.V. Zverev 3D-model of epitaxial growth on porous {111} and {100} Si surfaces
272
Section III. Soft matter H. Lange and F. Schmid Surface anchoring on liquid crystalline polymer brushes
276
Contents to volume 147
863
R. Messina, Ch. Holm and K. Kremer Charge inversion in colloidal systems
282
S. Puri Kinetics of wetting for phase-separating binary mixtures
286
M. Müller Interplay between wetting and miscibility in thin binary polymer films
292
A.V. Lyulin and M.A.J. Michels Large-scale computer simulation of local segmental dynamics in amorphous atactic polystyrene
298
A.A. Rzepiela, J.H.J. van Opheusden and T. van Vliet Large shear deformation of particle gels studied by Brownian Dynamics simulations
303
A. Bakk, P.G. Dommersnes, A. Hansen, J.S. Høye, K. Sneppen and M.H. Jensen Thermodynamics of proteins: Fast folders and sharp transitions
307
P. Høyrup, K. Jørgensen and O.G. Mouritsen Nano-scale structure in membranes in relation to enzyme action—computer simulation vs. experiment
313
H.J. Limbach and C. Holm Conformational properties of poor solvent polyelectrolytes
321
P. Ballone and R.O. Jones Density functional/Monte Carlo study of ring-opening polymerization
325
J.-W. van der Horst, P.A. Bobbert, W.F. Pasveer, M.A.J. Michels, G. Brocks and P.J. Kelly Excitons in conjugated polymers from first principles
331
P.E. Dyshlovenko Adaptive numerical method for Poisson–Boltzmann equation and its application
335
M.R. Ejtehadi and R. Everaers Rigid-body formalism for simulating macromolecules
339
S. Fujiwara and T. Sato Molecular dynamics simulation of a single polymer chain in vacuum and in solution
342
H. Nakamura, S. Fujiwara and T. Sato Dynamics of orientationally ordered domains in a short chain-molecule system: Size dependence of domain oscillation 346 N.H. Phuong, G. Germano and F. Schmid The direct correlation function in nematic liquid crystals from computer simulation
350
M.J. Krawczyk, K. Kułakowski and A.Z. Maksymowicz New cellular automaton designed to simulate geometration in gel electrophoresis
354
T. Kreer, M.H. Müser and K. Binder Frictional drag between polymer bearing surfaces
358
M.F. Lednei, I.P. Pinkevich, V.Yu. Reshetnyak and T.J. Sluckin Computer modeling of light scattering in filled liquid crystals
362
864
Contents to volume 147
V. Rossokhaty and N. Rossokhata Mathematical model of a biosensor with multilayer charged membrane
366
W. Strepp, S. Sengupta, M. Lohrer and P. Nielaba Phase transitions of hard and soft disks in external periodic potentials: A Monte Carlo study
370
G. Sutmann and B. Steffen Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle 374 P. Virnau, M. Müller, L. González MacDowell and K. Binder Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo
378
Section IV. Common themes in computational statistical physics and lattice gauge theory W. Janke and M. Weigel Numerical tests of CFT conjectures for 3D spin systems
382
S. Chandrasekharan, B. Scarlet and U.-J. Wiese From spin ladders to the 2D O(3) model at non-zero density
388
A. Krug and A. Buchleitner Chaotic ionization of non-classical alkali Rydberg states—computational physics beats experiment
394
C. Gattringer and C.B. Lang Improving the Dirac operator in lattice QCD
398
F. Bodin, Ph. Boucaud, N. Cabibbo, G. Cascino, F. Calvayrac, M. Della Morte, A. Del Re, R. De Pietri, P. Deriso, F. Di Carlo, F. Di Renzo, W. Errico, R. Frezzotti, U. Gensch, T. Giorgino, M. Guagnelli, N. Hervé, K. Jansen, H. Kaldass, A. Lonardo, M. Lukyanov, G. Magazzú, J. Micheli, V. Morénas, L. Mori, F. Palombi, N. Paschedag, J. Pech, O. Péne, R. Petronzio, D. Pleiter, F. Rapuano, D. Rossetti, C. Roiesnel, L. Sartori, H. Simma, F. Schifano, R. Tripiccione, P. Vicini and W. Wegner APE computers—past, present and future 402 P.M.C. de Oliveira Simple dynamics for broad histogram method
410
N. Hatano and J.E. Gubernatis Double degeneracy in the ground state of the 3D ±J spin glass
414
M. Henkel and M. Pleimling Anisotropic scaling and generalized conformal invariance at Lifshitz points
419
G. Münster and C. Kamp Distribution of instanton sizes in a simplified instanton gas model
423
P.E. Berche, C. Chatelain, B. Berche and W. Janke Crossover effects in the bond-diluted Ising model in three dimensions
427
C. Chatelain, P.-E. Berche, B. Berche and W. Janke Influence of dilution on the strong first-order phase transition of the 3D 4-state Potts model
431
Contents to volume 147
865
M. Hellmund and W. Janke High-temperature series expansions for random-bond Potts models on Zd
435
H.G. Katzgraber Monte Carlo simulations of vector spin glasses at low temperatures
439
W. Janke and R. Kenna Density of partition function zeroes and phase transition strength
443
A.K. Murtazaev, I.K. Kamilov and M.A. Magomedov Monte Carlo investigation of critical phenomena in models of real magnetics with crossovers
447
F. Karsch, Ch. Schmidt and S. Stickan Common features of deconfining and chiral critical points in QCD and the three state Potts model in an external field 451 C. Frontera and E. Vives “Avalanches” in the ground state of the 3D Gaussian random field Ising model driven by an external field
455
Section V. Astrophysics, particle beams and accelerator physics B. Leibundgut Cosmological implications from observations of type Ia supernovae
459
R. Engel Simulation of hadronic particle production in astrophysical environments
465
A. Brandenburg and W. Dobler Hydromagnetic turbulence in computer simulations
471
T.W. Jones, I.L. Tregillis and D. Ryu Computation of relativistic electron acceleration, transport and emissions in complex astrophysical flows
476
E.E. Antonov, I.L. Buylova, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, T.M. Komissarova, M.I. Pravdin, Yu.P. Pyt’ev, T.M. Roganova and I.E. Sleptsov Estimates of arrival directions of giant air showers 480 E.E. Antonov, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, M.I. Pravdin, T.M. Roganova and I.E. Sleptsov Estimation of the attenuation length of the charged particle density at 600 meters from the shower axis 484 D. Perret-Gallix Simulation and event generation in high-energy physics
488
C. Heerlein and C. Toepffer Vlasov Poisson solver for density enhancement near ions in magnetized electron plasmas
494
A.J.C. Belien, M.A. Botchev, J.P. Goedbloed, B. van der Holst and R. Keppens New numerical tools to study waves and instabilities of flowing plasmas
497
E.E. Antonov, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, M.I. Pravdin, Yu.P. Pyt’ev, T.M. Roganova and I.E. Sleptsov Separation of muons in the giant air showers by the geomagnetic field 501
866
Contents to volume 147
R. Hrach, V. Hrachová and M. Vicher Sheath evolution in electronegative plasma
505
Section VI. Turbulence and reactive flows B. Chopard and A. Dupuis Lattice Boltzmann models: an efficient and simple approach to complex flow problems
509
A. Gabrielli, S. Succi and E. Kaxiras A lattice Boltzmann study of reactive microflows
516
W. Rehm, C. Nae, W. Jahn, R. Vogelsang and B.L. Wang CFD simulations of turbulent reactive flows with supercomputing for hydrogen safety
522
D.C. Kim A nonlinear wave dynamical model for two-phase flows and its numerical solutions
526
T. Gotoh Small-scale statistics of turbulence at high Reynolds numbers by massive computation
530
W.P. Jones Large Eddy Simulation of turbulent combustion processes
533
B. Eckhardt, J. Kronjäger and J. Schumacher Stretching of polymers in a turbulent environment
538
W.-C. Müller and D. Carati Large-eddy simulation of magnetohydrodynamic turbulence
544
V.P. Lukomsky, I.S. Gandzha and D.V. Lukomsky Computational analysis of the almost-highest waves on deep water
548
H. Miura Analysis of vortex structures in compressible isotropic turbulence
552
F.M. Ramos, R.R. Rosa, C.R. Neto, M.J.A. Bolzan and L.D.A. Sá Generalized thermostatistics description of probability densities of turbulent temperature fluctuations
556
Section VII. Interdisciplinary applications N. Cetin, K. Nagel, B. Raney and A. Voellmy Large-scale multi-agent transportation simulations
559
R. Kutner Higher-order analysis within Weierstrass hierarchical walks
565
R. Wang and H.J. Ruskin Modeling traffic flow at a single-lane urban roundabout
570
A.Z. Maksymowicz Simulation of population growth and structure of the population
577
M. Ausloos and K. Ivanova Multifractal nature of stock exchange prices
582
Contents to volume 147
867
B. Tadi´c Growth and structure of the World Wide Web: Towards realistic modeling
586
C.V. Sheth Computational physics programme in research and teaching— an African experience
590
L.N. Shchur On the distribution function of the information speed in computer network
595
H. Arkın, F. Ya¸sar, T. Çelik, B.A. Berg and H. Meirovitch Multicanonical simulations of some peptides
600
U.H.E. Hansmann Generalized ensemble techniques and protein folding simulations
604
P. Gawro´nski and K. Kułakowski Chaos of two particles in the ding-a-ling model
608
S. Fritzsche, B. Fricke, G. Gaigalas, T. Jacob and M. Tomaselli Fast and reliable techniques for using Racah’s algebra in many-particle physics
612
T. Kawaguchi Phase dynamics in current-driven Josephson junction networks
617
M.S. Magdo´n-Maksymowicz, M. Sitarz, M. Bubak, A.Z. Maksymowicz and J. Szewczyk Effect of time slowing in biological ageing
621
M.S. Li, D.K. Klimov and D. Thirumalai Folding in lattice models with side chains
625
T. Prellberg and A.L. Owczarek Pseudo-first-order transition in interacting self-avoiding walks and trails
629
M. Ghelmez, C.I Toma and P.E. Sterian Study of some laser signals emergent from nonlinear optical media
633
E. Nameda, T. Ohira and T. Ikegami Dynamical systems approach to the Busy Beaver problem
637
N. Sazuka and T. Ohira Stochastic three-state model with delay
641
T. Sintes and K. Sumithra Isothermal ratchets: Numerical study of the efficiency of the energy transduction
646
K.T. Waldeer A numeric investigation of a vehicular traffic flow model based on a stochastic acceleration process
650
J.A. Oyedele Contrasting models for the simulation of multi-particle collisions and dynamics in a one-dimensional space 654
868
Contents to volume 147
Section VIII. Methodological developments in computer simulation M.A. Novotny Low-temperature long-time simulations of Ising ferromagnets using the Monte Carlo with Absorbing Markov Chains method 659 J. Adler, A. Hashibon, N. Schreiber, A. Sorkin, S. Sorkin and G. Wagner Visualization of MD and MC simulations for atomistic modeling
665
G. Wagner, E. Flekkøy, J. Feder and T. Jøssang Coupling molecular dynamics and continuum dynamics
670
D.P. Landau and F. Wang Determining the density of states for classical statistical models by a flat-histogram random walk
674
G.E. Norman and V.V. Stegailov Stochastic and dynamic properties of molecular dynamics systems: Simple liquids, plasma and electrolytes, polymers 678 R.N. Bhatt, X. Wan, M.P. Kennett and M. Berciu Numerical simulations of random spin (and fermionic) models with a wide distribution of energy scales
684
M. Brunner, C. Lavalle, F.F. Assaad and A. Muramatsu Simulation of infinitely strongly interacting fermions from one to two dimensions
690
Y. Li, T.-S. Chao and S.M. Sze A domain partition approach to parallel adaptive simulation of dynamic threshold voltage MOSFET
697
H. Rieger Application of exact combinatorial optimization algorithms to the physics of disordered systems
702
D. Sebastiani, G. Goward, I. Schnell and M. Parrinello NMR chemical shifts in periodic systems from first principles
707
G.P. Trabado, O. Plata and E.L. Zapata On the parallelization of molecular dynamics codes
711
G. Kamieniarz, M. Bieli´nski, G. Szukowski, R. Szymczak, S. Dyeyev and J.-P. Renard Finite temperature quantum transfer-matrix simulations of the frustrated spin-1/2 chains
716
H.M. Bücker, B. Lang, A. Rasch and C.H Bischof Computing sensitivities of the electrostatic potential by automatic differentiation
720
C.R. Calidonna, S. Di Gregorio and M.M. Furnari Mapping applications of cellular automata into applications of cellular automata networks
724
M. Iwamatsu Generalized evolutionary programming with Lévy-type mutation
729
Z.M. Khakimov New integrator for molecular dynamics simulations
733
K. Park and M.A. Novotny Dynamic Monte Carlo simulations for a square-lattice Ising ferromagnet with a phonon heat bath
737
Contents to volume 147
869
C. Othmer and J. Schüle Dynamic load balancing of plasma particle-in-cell simulations: The taskfarm alternative
741
Author index
745
Computational physics D.K. Hoffman, D.J. Kouri and E. Pollak Reducing Gaussian noise using distributed approximating functionals
759
J.M. Franco Runge–Kutta–Nyström methods adapted to the numerical integration of perturbed oscillators
770
A.A. Mostofi, C.-K. Skylaris, P.D. Haynes and M.C. Payne Total-energy calculations on a real space grid with localized functions and a plane-wave basis
788
Computer programs in physics J.M. Hayes and J.C. Greer Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces 803 A. Ohsaki, A. Igarashi, T. Kai and S. Nakazaki Radial integrals in the Coulomb–Born approximation: Multipole transitions
826
L.Gr. Ixaru LILIX—A package for the solution of the coupled channel Schrödinger equation
834
P.D. Stevenson Analytic angular momentum coupling coefficient calculators
853
Contents to volume 147
859
Author index to volume 147
870
Program index to volume 147
884
Contents to volume 147 Proceedings of the Europhysics Conference on Computational Physics (CPP 2001) Computational Modeling and Simulation of Complex Systems Aachen, Germany September 5–8, 2001 Editors: N. Attig, R. Esser, M. Kremer N. Attig, R. Esser and M. Kremer Preface Contents
xi xvii
Section I. Invited plenary contributions C.F. Lopez, P.B. Moore, J.C. Shelley, M.Y. Shelley and M.L. Klein Computer simulation studies of biomembranes using a coarse grain model
1
G. Tóth, C. Denniston and J.M. Yeomans Modeling nematohydrodynamics in liquid crystal devices
7
F. Esquembre Computers in physics education
13
D. Sornette Pushing the limits: Extremes and crashes in finance and economics
19
K. Binder Simulations of phase transitions in macromolecular systems
22
C. McCurdy, H.D. Simon, W.T.C. Kramer, R.F. Lucas, W.E. Johnston and D.H. Bailey Future directions in scientific supercomputing for computational physics
34
M.E.J. Newman The structure and function of networks
40
H. Satz Cluster percolation and thermal critical behavior
46
0010-4655/2002 Published by Elsevier Science B.V. PII: S 0 0 1 0 - 4 6 5 5 ( 0 2 ) 0 0 6 3 8 - 0
860
Contents to volume 147
B.A. Berg Generalized ensemble simulations for complex systems
52
H.W.J. Blöte, J.R. Heringa and E. Luijten Cluster Monte Carlo: Extending the range
58
P. Grassberger Go with the winners: a general Monte Carlo strategy
64
Section II. Materials science K. Schwarz, P. Blaha and G.K.H. Madsen Electronic structure calculations of solids using the WIEN2k package for material sciences
71
K. Hukushima Extended ensemble Monte Carlo approach to hardly relaxing problems
77
M.H. Müser On new efficient algorithms for PIMC and PIMD
83
P.H. Borcherds A computational study of some Josephson junction circuits
87
M. Huhtala, A. Kuronen and K. Kaski Computational studies of carbon nanotube structures
91
S.-H. Tsai, A. Bunker and D.P. Landau Dynamic critical behavior of the classical anisotropic BCC Heisenberg antiferromagnet
97
M. Pleimling Phase transitions at surfaces, edges, and corners
101
M. Ahr, M. Biehl and T. Volkmann Modeling (001) surfaces of II–VI semiconductors
107
L. Brendel, A. Schindler, M. von den Driesch and D.E. Wolf Different types of scaling in epitaxial growth
111
J. Marro, J.M. Cortes and P.I. Hurtado Modeling nonequilibrium phase transitions and critical behavior in complex systems
115
B.K. Chakrabarti and A. Misra Dynamic transitions in pure Ising magnets under pulsed and oscillating fields
120
K. Kadau, P. Entel and P.S. Lomdahl Molecular-dynamics study of martensitic transformations in sintered Fe–Ni nanoparticles
126
M.-H. Tsai First-principle molecular-dynamics simulations of the sticking of Ga and N gas-phase atoms on wurtzite GaN surfaces 130 S. Luding From microscopic simulations to macroscopic material behavior
134
Contents to volume 147
861
D.C. Rapaport The wonderful world of granular ratchets
141
J. Cai and J.-S. Wang Friction between Si tip and (001)-2 × 1 surface: A molecular dynamics simulation
145
N.B. Wilding and F. Schmid Wetting of a symmetrical binary fluid mixture on a wall
149
C. Brangian, W. Kob and K. Binder Ergodicity breaking in a mean field Potts glass: A Monte Carlo investigation
154
I. Barvík, J. Štˇepánek and J. Bok Fully solvated molecular dynamics simulations of duplexes formed by modified oligonucleotides with xylo/phosphodiesteric and xylo/phosphonate internucleoside linkages and their natural counterpart 158 J. Buršík Phase constitution of Ni-based quaternary alloys studied by Monte Carlo simulation
162
M. Celino and C. Massobrio First principles investigation of the intermediate range order in disordered materials: the case of SiSe2
166
H. Liu, Ch. Elster and W. Glöckle Numerical implementation of three-body forces in bound state Faddeev calculations in three dimensions
170
R. Fabia´nski, L. Firlej and B. Kuchta Six-state model of cyanoadamantane crystal. MC simulations
174
J.H. Los and A. Fasolino Monte Carlo simulations of carbon-based structures based on an extended Brenner potential
178
S. Itoh and U. Nagashima Variation effect on the insecticide activity of DDT analogues. A chemometric approach
182
D.F. Ihrig, J. Stockhaus, F. Scheide, O. Winkelhake and O. Streuber Quantification of channels of plasma polymerization using a chemical model based on mass spectrometry 186 D. Kadau, G. Bartels, L. Brendel and D.E. Wolf Contact dynamics simulations of compacting cohesive granular systems
190
G. Kamieniarz, R. Matysiak, A. Caramico D’Auria, F. Esposito and C. Benelli Large-scale simulations of the finite-temperature properties of the molecular assemblies Mn6 and Ni12
194
T.E. Karakasidis Vibrational properties of a 5(310)[001] NiO grain boundary as a function of temperature: A molecular dynamics simulation 198 M. Knaup, P.-G. Reinhard, C. Toepffer and G. Zwicknagel Wave Packet Molecular Dynamics simulations of hydrogen at mbar pressures
202
L.I. Kurkina Density-functional study of multielectron ionization of sodium clusters by strong femtosecond laser pulses 205
862
Contents to volume 147
Y. Li, O. Voskoboynikov, C.P. Lee and S.M. Sze Calculation of induced electron states in three-dimensional semiconductor artificial molecules
209
Y. Li, J.-W. Lee, T.-W. Tang, T.-S. Chao, T.-F. Lei and S.M. Sze Numerical simulation of quantum effects in high-k gate dielectric MOS structures using quantum mechanical models 214 U. Brodatzki and K. Mecke Simulating stochastic geometries: morphology of overlapping grains
218
C. Mischler, W. Kob and K. Binder Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
222
F. Much, M. Ahr, M. Biehl and W. Kinzel A Kinetic Monte Carlo method for the simulation of heteroepitaxial growth
226
B. Nestler and A.A. Wheeler Phase-field modeling of multi-phase solidification
230
J. Ni and B. Gu Kinetics of ordering during codeposition
234
S. Pisov and A. Proykova Charge dependence of temperature-driven phase transitions of molecular nanoclusters: Molecular dynamics simulation 238 R. Radev and A. Proykova Parallel J-W Monte Carlo simulations of thermal phase changes in finite-size systems
242
P. Cain, F. Milde, R.A. Römer and M. Schreiber Use of cluster computing for the Anderson model of localization
246
W. Selke, F. Szalma and J.S. Hager Fluctuations of steps on crystal surfaces
251
D.V. Brunev, I.G. Neizvestny, N.L. Shwartz and Z.Sh. Yanovitskaya Interlayer atomic diffusion as the reason for self-assembled quantum dot formation
255
J.H. Werth, S.M. Dammer, F. Farkas, H. Hinrichsen and D.E. Wolf Agglomeration in charged suspensions
259
J. Yamasaki and N. Hatano A new algorithm of analyzing the metal-insulator transition of the Anderson model
263
Y. Yamazaki, H. Gleiter, J. Tani, Y. Abe, K. Nakamura, H. Mizoguchi, T. Irie, M. Watanabe and D. Ito Mesoscopic phase transitions and their critical behavior of nanostructured materials
267
I.G. Neizvestny, N.L. Shwartz, Z.Sh. Yanovitskaya and A.V. Zverev 3D-model of epitaxial growth on porous {111} and {100} Si surfaces
272
Section III. Soft matter H. Lange and F. Schmid Surface anchoring on liquid crystalline polymer brushes
276
Contents to volume 147
863
R. Messina, Ch. Holm and K. Kremer Charge inversion in colloidal systems
282
S. Puri Kinetics of wetting for phase-separating binary mixtures
286
M. Müller Interplay between wetting and miscibility in thin binary polymer films
292
A.V. Lyulin and M.A.J. Michels Large-scale computer simulation of local segmental dynamics in amorphous atactic polystyrene
298
A.A. Rzepiela, J.H.J. van Opheusden and T. van Vliet Large shear deformation of particle gels studied by Brownian Dynamics simulations
303
A. Bakk, P.G. Dommersnes, A. Hansen, J.S. Høye, K. Sneppen and M.H. Jensen Thermodynamics of proteins: Fast folders and sharp transitions
307
P. Høyrup, K. Jørgensen and O.G. Mouritsen Nano-scale structure in membranes in relation to enzyme action—computer simulation vs. experiment
313
H.J. Limbach and C. Holm Conformational properties of poor solvent polyelectrolytes
321
P. Ballone and R.O. Jones Density functional/Monte Carlo study of ring-opening polymerization
325
J.-W. van der Horst, P.A. Bobbert, W.F. Pasveer, M.A.J. Michels, G. Brocks and P.J. Kelly Excitons in conjugated polymers from first principles
331
P.E. Dyshlovenko Adaptive numerical method for Poisson–Boltzmann equation and its application
335
M.R. Ejtehadi and R. Everaers Rigid-body formalism for simulating macromolecules
339
S. Fujiwara and T. Sato Molecular dynamics simulation of a single polymer chain in vacuum and in solution
342
H. Nakamura, S. Fujiwara and T. Sato Dynamics of orientationally ordered domains in a short chain-molecule system: Size dependence of domain oscillation 346 N.H. Phuong, G. Germano and F. Schmid The direct correlation function in nematic liquid crystals from computer simulation
350
M.J. Krawczyk, K. Kułakowski and A.Z. Maksymowicz New cellular automaton designed to simulate geometration in gel electrophoresis
354
T. Kreer, M.H. Müser and K. Binder Frictional drag between polymer bearing surfaces
358
M.F. Lednei, I.P. Pinkevich, V.Yu. Reshetnyak and T.J. Sluckin Computer modeling of light scattering in filled liquid crystals
362
864
Contents to volume 147
V. Rossokhaty and N. Rossokhata Mathematical model of a biosensor with multilayer charged membrane
366
W. Strepp, S. Sengupta, M. Lohrer and P. Nielaba Phase transitions of hard and soft disks in external periodic potentials: A Monte Carlo study
370
G. Sutmann and B. Steffen Correction of finite size effects in molecular dynamics applied to the friction coefficient of a Brownian particle 374 P. Virnau, M. Müller, L. González MacDowell and K. Binder Phase diagrams of hexadecane–CO2 mixtures from histogram-reweighting Monte Carlo
378
Section IV. Common themes in computational statistical physics and lattice gauge theory W. Janke and M. Weigel Numerical tests of CFT conjectures for 3D spin systems
382
S. Chandrasekharan, B. Scarlet and U.-J. Wiese From spin ladders to the 2D O(3) model at non-zero density
388
A. Krug and A. Buchleitner Chaotic ionization of non-classical alkali Rydberg states—computational physics beats experiment
394
C. Gattringer and C.B. Lang Improving the Dirac operator in lattice QCD
398
F. Bodin, Ph. Boucaud, N. Cabibbo, G. Cascino, F. Calvayrac, M. Della Morte, A. Del Re, R. De Pietri, P. Deriso, F. Di Carlo, F. Di Renzo, W. Errico, R. Frezzotti, U. Gensch, T. Giorgino, M. Guagnelli, N. Hervé, K. Jansen, H. Kaldass, A. Lonardo, M. Lukyanov, G. Magazzú, J. Micheli, V. Morénas, L. Mori, F. Palombi, N. Paschedag, J. Pech, O. Péne, R. Petronzio, D. Pleiter, F. Rapuano, D. Rossetti, C. Roiesnel, L. Sartori, H. Simma, F. Schifano, R. Tripiccione, P. Vicini and W. Wegner APE computers—past, present and future 402 P.M.C. de Oliveira Simple dynamics for broad histogram method
410
N. Hatano and J.E. Gubernatis Double degeneracy in the ground state of the 3D ±J spin glass
414
M. Henkel and M. Pleimling Anisotropic scaling and generalized conformal invariance at Lifshitz points
419
G. Münster and C. Kamp Distribution of instanton sizes in a simplified instanton gas model
423
P.E. Berche, C. Chatelain, B. Berche and W. Janke Crossover effects in the bond-diluted Ising model in three dimensions
427
C. Chatelain, P.-E. Berche, B. Berche and W. Janke Influence of dilution on the strong first-order phase transition of the 3D 4-state Potts model
431
Contents to volume 147
865
M. Hellmund and W. Janke High-temperature series expansions for random-bond Potts models on Zd
435
H.G. Katzgraber Monte Carlo simulations of vector spin glasses at low temperatures
439
W. Janke and R. Kenna Density of partition function zeroes and phase transition strength
443
A.K. Murtazaev, I.K. Kamilov and M.A. Magomedov Monte Carlo investigation of critical phenomena in models of real magnetics with crossovers
447
F. Karsch, Ch. Schmidt and S. Stickan Common features of deconfining and chiral critical points in QCD and the three state Potts model in an external field 451 C. Frontera and E. Vives “Avalanches” in the ground state of the 3D Gaussian random field Ising model driven by an external field
455
Section V. Astrophysics, particle beams and accelerator physics B. Leibundgut Cosmological implications from observations of type Ia supernovae
459
R. Engel Simulation of hadronic particle production in astrophysical environments
465
A. Brandenburg and W. Dobler Hydromagnetic turbulence in computer simulations
471
T.W. Jones, I.L. Tregillis and D. Ryu Computation of relativistic electron acceleration, transport and emissions in complex astrophysical flows
476
E.E. Antonov, I.L. Buylova, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, T.M. Komissarova, M.I. Pravdin, Yu.P. Pyt’ev, T.M. Roganova and I.E. Sleptsov Estimates of arrival directions of giant air showers 480 E.E. Antonov, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, M.I. Pravdin, T.M. Roganova and I.E. Sleptsov Estimation of the attenuation length of the charged particle density at 600 meters from the shower axis 484 D. Perret-Gallix Simulation and event generation in high-energy physics
488
C. Heerlein and C. Toepffer Vlasov Poisson solver for density enhancement near ions in magnetized electron plasmas
494
A.J.C. Belien, M.A. Botchev, J.P. Goedbloed, B. van der Holst and R. Keppens New numerical tools to study waves and instabilities of flowing plasmas
497
E.E. Antonov, L.G. Dedenko, G.F. Fedorova, E.Yu. Fedunin, A.V. Glushkov, V.A. Kolosov, M.I. Pravdin, Yu.P. Pyt’ev, T.M. Roganova and I.E. Sleptsov Separation of muons in the giant air showers by the geomagnetic field 501
866
Contents to volume 147
R. Hrach, V. Hrachová and M. Vicher Sheath evolution in electronegative plasma
505
Section VI. Turbulence and reactive flows B. Chopard and A. Dupuis Lattice Boltzmann models: an efficient and simple approach to complex flow problems
509
A. Gabrielli, S. Succi and E. Kaxiras A lattice Boltzmann study of reactive microflows
516
W. Rehm, C. Nae, W. Jahn, R. Vogelsang and B.L. Wang CFD simulations of turbulent reactive flows with supercomputing for hydrogen safety
522
D.C. Kim A nonlinear wave dynamical model for two-phase flows and its numerical solutions
526
T. Gotoh Small-scale statistics of turbulence at high Reynolds numbers by massive computation
530
W.P. Jones Large Eddy Simulation of turbulent combustion processes
533
B. Eckhardt, J. Kronjäger and J. Schumacher Stretching of polymers in a turbulent environment
538
W.-C. Müller and D. Carati Large-eddy simulation of magnetohydrodynamic turbulence
544
V.P. Lukomsky, I.S. Gandzha and D.V. Lukomsky Computational analysis of the almost-highest waves on deep water
548
H. Miura Analysis of vortex structures in compressible isotropic turbulence
552
F.M. Ramos, R.R. Rosa, C.R. Neto, M.J.A. Bolzan and L.D.A. Sá Generalized thermostatistics description of probability densities of turbulent temperature fluctuations
556
Section VII. Interdisciplinary applications N. Cetin, K. Nagel, B. Raney and A. Voellmy Large-scale multi-agent transportation simulations
559
R. Kutner Higher-order analysis within Weierstrass hierarchical walks
565
R. Wang and H.J. Ruskin Modeling traffic flow at a single-lane urban roundabout
570
A.Z. Maksymowicz Simulation of population growth and structure of the population
577
M. Ausloos and K. Ivanova Multifractal nature of stock exchange prices
582
Contents to volume 147
867
B. Tadi´c Growth and structure of the World Wide Web: Towards realistic modeling
586
C.V. Sheth Computational physics programme in research and teaching— an African experience
590
L.N. Shchur On the distribution function of the information speed in computer network
595
H. Arkın, F. Ya¸sar, T. Çelik, B.A. Berg and H. Meirovitch Multicanonical simulations of some peptides
600
U.H.E. Hansmann Generalized ensemble techniques and protein folding simulations
604
P. Gawro´nski and K. Kułakowski Chaos of two particles in the ding-a-ling model
608
S. Fritzsche, B. Fricke, G. Gaigalas, T. Jacob and M. Tomaselli Fast and reliable techniques for using Racah’s algebra in many-particle physics
612
T. Kawaguchi Phase dynamics in current-driven Josephson junction networks
617
M.S. Magdo´n-Maksymowicz, M. Sitarz, M. Bubak, A.Z. Maksymowicz and J. Szewczyk Effect of time slowing in biological ageing
621
M.S. Li, D.K. Klimov and D. Thirumalai Folding in lattice models with side chains
625
T. Prellberg and A.L. Owczarek Pseudo-first-order transition in interacting self-avoiding walks and trails
629
M. Ghelmez, C.I Toma and P.E. Sterian Study of some laser signals emergent from nonlinear optical media
633
E. Nameda, T. Ohira and T. Ikegami Dynamical systems approach to the Busy Beaver problem
637
N. Sazuka and T. Ohira Stochastic three-state model with delay
641
T. Sintes and K. Sumithra Isothermal ratchets: Numerical study of the efficiency of the energy transduction
646
K.T. Waldeer A numeric investigation of a vehicular traffic flow model based on a stochastic acceleration process
650
J.A. Oyedele Contrasting models for the simulation of multi-particle collisions and dynamics in a one-dimensional space 654
868
Contents to volume 147
Section VIII. Methodological developments in computer simulation M.A. Novotny Low-temperature long-time simulations of Ising ferromagnets using the Monte Carlo with Absorbing Markov Chains method 659 J. Adler, A. Hashibon, N. Schreiber, A. Sorkin, S. Sorkin and G. Wagner Visualization of MD and MC simulations for atomistic modeling
665
G. Wagner, E. Flekkøy, J. Feder and T. Jøssang Coupling molecular dynamics and continuum dynamics
670
D.P. Landau and F. Wang Determining the density of states for classical statistical models by a flat-histogram random walk
674
G.E. Norman and V.V. Stegailov Stochastic and dynamic properties of molecular dynamics systems: Simple liquids, plasma and electrolytes, polymers 678 R.N. Bhatt, X. Wan, M.P. Kennett and M. Berciu Numerical simulations of random spin (and fermionic) models with a wide distribution of energy scales
684
M. Brunner, C. Lavalle, F.F. Assaad and A. Muramatsu Simulation of infinitely strongly interacting fermions from one to two dimensions
690
Y. Li, T.-S. Chao and S.M. Sze A domain partition approach to parallel adaptive simulation of dynamic threshold voltage MOSFET
697
H. Rieger Application of exact combinatorial optimization algorithms to the physics of disordered systems
702
D. Sebastiani, G. Goward, I. Schnell and M. Parrinello NMR chemical shifts in periodic systems from first principles
707
G.P. Trabado, O. Plata and E.L. Zapata On the parallelization of molecular dynamics codes
711
G. Kamieniarz, M. Bieli´nski, G. Szukowski, R. Szymczak, S. Dyeyev and J.-P. Renard Finite temperature quantum transfer-matrix simulations of the frustrated spin-1/2 chains
716
H.M. Bücker, B. Lang, A. Rasch and C.H Bischof Computing sensitivities of the electrostatic potential by automatic differentiation
720
C.R. Calidonna, S. Di Gregorio and M.M. Furnari Mapping applications of cellular automata into applications of cellular automata networks
724
M. Iwamatsu Generalized evolutionary programming with Lévy-type mutation
729
Z.M. Khakimov New integrator for molecular dynamics simulations
733
K. Park and M.A. Novotny Dynamic Monte Carlo simulations for a square-lattice Ising ferromagnet with a phonon heat bath
737
Contents to volume 147
869
C. Othmer and J. Schüle Dynamic load balancing of plasma particle-in-cell simulations: The taskfarm alternative
741
Author index
745
Computational physics D.K. Hoffman, D.J. Kouri and E. Pollak Reducing Gaussian noise using distributed approximating functionals
759
J.M. Franco Runge–Kutta–Nyström methods adapted to the numerical integration of perturbed oscillators
770
A.A. Mostofi, C.-K. Skylaris, P.D. Haynes and M.C. Payne Total-energy calculations on a real space grid with localized functions and a plane-wave basis
788
Computer programs in physics J.M. Hayes and J.C. Greer Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces 803 A. Ohsaki, A. Igarashi, T. Kai and S. Nakazaki Radial integrals in the Coulomb–Born approximation: Multipole transitions
826
L.Gr. Ixaru LILIX—A package for the solution of the coupled channel Schrödinger equation
834
P.D. Stevenson Analytic angular momentum coupling coefficient calculators
853
Contents to volume 147
859
Author index to volume 147
870
Program index to volume 147
884