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Variational Methods in Molecular Modeling

  • Book
  • © 2017

Overview

Editors:
  1. Jianzhong Wu

    1. Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, USA

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  • Provides a unified approach to understanding and quantitative prediction of the properties and rich behavior of diverse many-body systems
  • Offers a balanced mix of physical intuition, mathematical derivations and numerical analysis
  • Illustrated with numerous pedagogical examples and real-world applications
  • Presents valuable alternatives to time-consuming molecular simulations
  • Includes supplementary material: sn.pub/extras

Part of the book series: Molecular Modeling and Simulation (MMAS)

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Table of contents (10 chapters)

  1. Front Matter

    Pages i-xii
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  2. Variational Methods in Statistical Thermodynamics—A Pedagogical Introduction

    • Zhen-Gang Wang
    Pages 1-29

  3. Square-Gradient Model for Inhomogeneous Systems: From Simple Fluids to Microemulsions, Polymer Blends and Electronic Structure

    • Jianzhong Wu
    Pages 31-64

  4. Classical Density Functional Theory for Molecular Systems

    • Jianzhong Wu
    Pages 65-99

  5. Classical Density Functional Theory of Polymer Fluids

    • Jan Forsman, Clifford E. Woodward
    Pages 101-136

  6. Variational Perturbation Theory for Electrolyte Solutions

    • Leo Lue
    Pages 137-154

  7. Self-consistent Field Theory of Inhomogeneous Polymeric Systems

    • An-Chang Shi
    Pages 155-180

  8. Variational Methods for Biomolecular Modeling

    • Guo-Wei Wei, Yongcheng Zhou
    Pages 181-221

  9. A Theoretician’s Approach to Nematic Liquid Crystals and Their Applications

    • Apala Majumdar, Alexander H. Lewis
    Pages 223-254

  10. Dynamical Density Functional Theory for Brownian Dynamics of Colloidal Particles

    • Hartmut Löwen
    Pages 255-284

  11. Introduction to the Variational Monte Carlo Method in Quantum Chemistry and Physics

    • Brenda Rubenstein
    Pages 285-313

  12. Back Matter

    Pages 315-324
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Keywords

About this book

This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. 


All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.

Editors and Affiliations

  • Department of Chemical and Environmental Engineering and Department of Mathematics, University of California, Riverside, USA

    Jianzhong Wu

About the editor

Dr. Jianzhong Wu is a professor of Chemical Engineering and a cooperating faculty member of Mathematics Department at the University of California, Riverside. His research is focused on the development and application of statistical-mechanical methods, in particular density functional theory, for predicting the microscopic structure and physiochemical properties of confined fluids, soft materials and biological systems.

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