Computer Simulations of Molecules and Condensed Matter

From Electronic Structures to Molecular Dynamics

Nonfiction, Science & Nature, Science, Physics, Solid State Physics, Chemistry, Physical & Theoretical
Cover of the book Computer Simulations of Molecules and Condensed Matter by Xin-Zheng Li, En-Ge Wang, World Scientific Publishing Company
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Author: Xin-Zheng Li, En-Ge Wang ISBN: 9789813230460
Publisher: World Scientific Publishing Company Publication: January 17, 2018
Imprint: WSPC Language: English
Author: Xin-Zheng Li, En-Ge Wang
ISBN: 9789813230460
Publisher: World Scientific Publishing Company
Publication: January 17, 2018
Imprint: WSPC
Language: English

This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.

Contents:

  • Introduction to Computer Simulations of Molecules and Condensed Matter

  • Quantum Chemistry Methods and Density-Functional Theory

  • Pseudopotentials, Full Potential, and Basis Sets

  • Many-Body Green's Function Theory and the GW Approximation

  • Molecular Dynamics

  • Extension of Molecular Dynamics, Enhanced Sampling and the Free-Energy Calculations

  • Quantum Nuclear Effects

  • Appendices:

    • Useful Mathematical Relations
    • Expansion of a Non-Local Function
    • The Brillouin-Zone Integration
    • The Frequency Integration
  • References

  • Acknowledgements

Readership: Researchers in computational condensed matter physics.
Key Features:

  • Elaboration on a framework of concepts based on the authors' research experiences
  • Illustrations of methods ranging from electronic structures to molecular dynamics
  • Detailed explanation of the path-integral method
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This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.

Contents:

Readership: Researchers in computational condensed matter physics.
Key Features:

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