A multiple-heaps algorithm for parallel simulation of collision systems
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Random Structures & Algorithms
Protein Folding in Silico: An Overview
Computing in Science and Engineering
The Interplay Between Structure and Ionic Motions in Glasses
Computing in Science and Engineering
Dynamic and Stochastic Properties of Molecular Systems: From Simple Liquids to Enzymes
ICCS '02 Proceedings of the International Conference on Computational Science-Part III
ICCS '02 Proceedings of the International Conference on Computational Science-Part III
Determinism and Chaos in Decay of Metastable States
ICCS '02 Proceedings of the International Conference on Computational Science-Part III
Multi-physics and Multi-scale Modelling of Materials Processing
PARA '02 Proceedings of the 6th International Conference on Applied Parallel Computing Advanced Scientific Computing
Blue Gene: a vision for protein science using a petaflop supercomputer
IBM Systems Journal - Deep computing for the life sciences
Performance Models on QCDOC for Molecular Dynamics with Coulomb Potentials
International Journal of High Performance Computing Applications
First Experiences with Group Projects in CSE Education
Computing in Science and Engineering
Zonal methods for the parallel execution of range-limited N-body simulations
Journal of Computational Physics
Computing statistics for Hamiltonian systems: A case study
Journal of Computational and Applied Mathematics
Anton, a special-purpose machine for molecular dynamics simulation
Proceedings of the 34th annual international symposium on Computer architecture
Sparse grid collocation schemes for stochastic natural convection problems
Journal of Computational Physics
An Accelerator for Physics Simulations
Computing in Science and Engineering
An atomistic-continuum inhomogeneous material model for the elastic bending of metal nanocantilevers
Advances in Engineering Software
Architecture of Qbox: a scalable first-principles molecular dynamics code
IBM Journal of Research and Development
Blue matter: scaling of N-body simulations to one atom per node
IBM Journal of Research and Development
Fast electrostatic force calculation on parallel computer clusters
Journal of Computational Physics
Journal of Computational Physics
Multiscale Design and Modeling of Protein-based Nanomechanisms for Nanorobotics
International Journal of Robotics Research
Particle filtering with path sampling and an application to a bimodal ocean current model
Journal of Computational Physics
A general strategy for designing seamless multiscale methods
Journal of Computational Physics
Overview of molecular dynamics techniques and early scientific results from the Blue Gene project
IBM Journal of Research and Development
Atomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulations
Journal of Computational Physics
Monte-carlo techniques for falsification of temporal properties of non-linear hybrid systems
Proceedings of the 13th ACM international conference on Hybrid systems: computation and control
EMO'07 Proceedings of the 4th international conference on Evolutionary multi-criterion optimization
Intrusion-resilience in mobile unattended WSNs
INFOCOM'10 Proceedings of the 29th conference on Information communications
Set-Oriented dimension reduction: localizing principal component analysis via hidden markov models
CompLife'06 Proceedings of the Second international conference on Computational Life Sciences
Monte Carlo strategies for first-principles simulations of elemental systems
Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond
Probabilistic Temporal Logic Falsification of Cyber-Physical Systems
ACM Transactions on Embedded Computing Systems (TECS) - Special Section on Probabilistic Embedded Computing
On the flexibility of the design of multiple try Metropolis schemes
Computational Statistics
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From the Publisher:This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.