Computer Simulations of Molecules and Condensed Matter

From Electronic Structures to Molecular Dynamics

Xin-Zheng Li, En-Ge Wang

• Publisher: WSPC
• Year: 2018
• eBook ISBN: 9789813230460
• Topic: Physical Sciences
• Subtopic: Condensed Matter

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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:

• 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

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--> Readership: Researchers in computational condensed matter physics. -->
Keywords:Electronic Structures;First-Principle;Molecular Dynamics;Path-IntegralReview: 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

Table of contents

• Cover
• Halftitle
• Title
• Copyright
• Preface
• 1. Introduction to Computer Simulations of Molecules and Condensed Matter
• 2. Quantum Chemistry Methods and Density-Functional Theory
• 3. Pseudopotentials, Full Potential, and Basis Sets
• 4. Many-Body Green’s Function Theory and the GW Approximation
• 5. Molecular Dynamics
• 6. Extension of Molecular Dynamics, Enhanced Sampling and the Free-Energy Calculations
• 7. Quantum Nuclear Effects
• Appendix A: Useful Mathematical Relations
• Appendix B: Expansion of a Non-Local Function
• Appendix C: The Brillouin-Zone Integration
• Appendix D: The Frequency Integration
• References
• Acknowledgements
• Index