Numerical Simulation in Molecular Dynamics : Numerics, Algorithms, Parallelization, Applications

Numerical Simulation in Molecular Dynamics Numerics, Algorithms, Parallelization, Applications

Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree...

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Bibliographic Details
Main Authors: Griebel, Michael. author (author), Knapek, Stephan. author, Zumbusch, Gerhard. author
Format: eBook
Language:Inglés
Published: Berlin, Heidelberg : Springer Berlin Heidelberg 2007.
Edition:1st ed. 2007.
Series:Texts in Computational Science and Engineering, 5
Subjects:
Physical chemistry.
Computer simulation.
Computer mathematics.
Numerical analysis.
Chemometrics.
Mathematical physics.
Physical Chemistry.
Simulation and Modeling.
Computational Science and Engineering.
Numerical Analysis.
Math. Applications in Chemistry.
Theoretical, Mathematical and Computational Physics.
See on Biblioteca Universitat Ramon Llull:https://discovery.url.edu/permalink/34CSUC_URL/1im36ta/alma991009461783706719
Table of Contents:
  • Computer Simulation — a Key Technology
  • From the Schrödinger Equation to Molecular Dynamics
  • The Linked Cell Method for Short-Range Potentials
  • Parallelization
  • Extensions to More Complex Potentials and Molecules
  • Time Integration Methods
  • Mesh-Based Methods for Long-Range Potentials
  • Tree Algorithms for Long-Range Potentials
  • Applications from Biochemistry and Biophysics
  • Prospects.

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