Computational approaches in physics /

Computational Approaches in Physics reviews computational schemes which are used in the simulations of physical systems. These range from very accurate ab initio techniques up to coarse-grained and mesoscopic schemes. The choice of the method is based on the desired accuracy and computational effici...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Fyra, Maria (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: San Rafael [California] (40 Oak Drive, San Rafael, CA, 94903, USA) : Morgan & Claypool Publishers, [2016]
Colección:IOP (Series). Release 3.
IOP concise physics.
Temas:
Physics > Methodology.
Mathematical physics.
Mathematical Physics.
SCIENCE / Physics / Mathematical & Computational.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Preface
  • 1. Introduction
  • 1.1. Computational physics
  • 2. Quantum-mechanical methods
  • 2.1. General remarks
  • 2.2. The Hartree-Fock method
  • 2.3. Post HF schemes
  • 2.4. Density functional theory (DFT)
  • 2.5. Time-dependent density functional theory (TDDFT)
  • 2.6. Ab initio MD and electronic structure
  • 2.7. Semi-empirical methods
  • 3. Atomistic methods
  • 3.1. Classical molecular dynamics
  • 3.2. Setting environment conditions
  • 3.3. Integration schemes
  • 3.4. General remarks on MD
  • 4. Classical potentials and force fields
  • 4.1. Classical pair potentials
  • 4.2. Multi-body reactive force fields
  • 4.3. Force fields for biomolecules
  • 4.4. Embedded atom method (EAM)
  • 4.5. Water models
  • 5. Mesoscopic particle methods
  • 5.1. Simulation of fluids
  • 5.2. Continuum methods
  • 5.3. Dissipative particle dynamics
  • 5.4. Lattice methods
  • 6. The Monte Carlo method
  • 6.1. Random numbers
  • 6.2. Classical Monte Carlo
  • 6.3. Quantum Monte Carlo (QMC)
  • 7. Multiscale, hybrid, and coarse-grained methods
  • 7.1. Coarse-graining
  • 7.2. Multiscale or hybrid schemes
  • 8. Other common aspects
  • 8.1. Search and sampling of the configuration space, energy minimization
  • 8.2. Free energy methods
  • 8.3. Dealing with electrostatics/electrokinetics
  • 8.4. Example codes.

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