Computational Materials Science: From Ab Initio to Monte Carlo Methods


Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

Read More Show Less
... See more details below
Paperback (Softcover reprint of the original 1st ed. 1999)
$157.49 price
(Save 16%)$189.00 List Price
Other sellers (Paperback)
  • All (6) from $139.51   
  • New (5) from $139.51   
  • Used (1) from $213.50   
Sending request ...


Powerful computers now enable scientists to model the physical and chemical properties and behavior of complex materials using first principles. This book introduces dramatically new computational techniques in materials research, specifically for understanding molecular dynamics.

Read More Show Less

Product Details

  • ISBN-13: 9783642641558
  • Publisher: Springer Berlin Heidelberg
  • Publication date: 7/31/2012
  • Series: Springer Series in Solid-State Sciences , #129
  • Edition description: Softcover reprint of the original 1st ed. 1999
  • Edition number: 1
  • Pages: 329
  • Product dimensions: 6.14 (w) x 9.21 (h) x 0.72 (d)

Table of Contents

1. Introduction.- 1.1 Computer Simulation as a Tool for Materials Science.- 1.2 Modeling of Natural Phenomena.- 2. Ab Initio Methods.- 2.1 Introduction.- 2.2 Electronic States of Many-Particle Systems.- 2.2.1 Quantum Mechanics of Identical Particles.- 2.2.2 The Hartree-Fock Approximation.- 2.2.3 Density Functional Theory.- 2.2.4 Periodic Systems.- 2.2.5 Group Theory.- 2.2.6 LCAO, OPW and Mixed-Basis Approaches.- 2.2.7 Pseudopotential Approach.- 2.2.8 APW Method.- 2.2.9 KKR, LMTO and ASW Methods.- 2.2.10 Some General Remarks.- 2.2.11 Ab Initio O(N) and Related Methods.- 2.3 Perturbation and Linear Response.- 2.3.1 Effective-Mass Tensor.- 2.3.2 Dielectric Response.- 2.3.3 Magnetic Susceptibility.- 2.3.4 Chemical Shift.- 2.3.5 Phonon Spectrum.- 2.3.6 Electrical Conductivity.- 2.4 Ab Initio Molecular Dynamics.- 2.4.1 Car-Parrinello Method.- 2.4.2 Steepest Descent and Conjugate Gradient Methods.- 2.4.3 Formulation with Plane Wave Basis.- 2.4.4 Formulation with Other Bases.- 2.5 Applications.- 2.5.1 Application to Fullerene Systems.- 2.5.2 Application to Point Defects in Crystals.- 2.5.3 Application to Other Systems.- 2.5.4 Coherent Potential Approximation.- 2.6 Beyond the Born-Oppenheimer Approximation.- 2.7 Electron Correlations Beyond the LDA.- 2.7.1 Generalized Gradient Approximation.- 2.7.2 Self-Interaction Correction.- 2.7.3 GW Approximation.- 2.7.4 Exchange and Coulomb Holes.- 2.7.5 Optimized Effective Potential Method.- 2.7.6 Time-Dependent Density Functional Theory.- 2.7.7 Inclusion of Ladder Diagrams.- 2.7.8 Further Remarks: Cusp Condition, etc.- References.- 3. Tight-Binding Methods.- 3.1 Introduction.- 3.2 Tight-Binding Formalism.- 3.2.1 Tight-Binding Parametrization.- 3.2.2 Calculation of the Matrix Elements.- 3.2.3 Total Energy.- 3.2.4 Forces.- 3.3 Methods to Solve the Schrödinger Equation for Large Systems.- 3.3.1 The Density Matrix O(N) Method.- 3.3.2 The Recursion Method.- 3.4 Self-Consistent Tight-Binding Formalism.- 3.4.1 Parametrization of the Coulomb Integral U.- 3.5 Applications to Fullerenes, Silicon and Transition-Metal Clusters.- 3.5.1 Fullerene Collisions.- 3.5.2 C240 Doughnuts and Their Vibrational Properties.- 3.5.3 IR Spectra of C60 and C60 Dimers.- 3.5.4 Simulated Annealing of Small Silicon Clusters.- 3.5.5 Titanium and Copper Clusters.- 3.6 Conclusions.- References.- 4. Empirical Methods and Coarse-Graining.- 4.1 Introduction.- 4.2 Reduction to Classical Potentials.- 4.2.1 Polar Systems.- 4.2.2 Van der Waals Potential.- 4.2.3 Potential for Covalent Bonds.- 4.2.4 Embedded-Atom Potential.- 4.3 The Connolly-Williams Approximation.- 4.3.1 Lattice Gas Model.- 4.3.2 The Connolly-Williams Approximation.- 4.4 Potential Renormalization.- 4.4.1 Basic Idea: Two-Step Renormalization Scheme.- 4.4.2 The First Step.- 4.4.3 The Second Step.- 4.4.4 Application to Si.- References.- 5. Monte Carlo Methods.- 5.1 Introduction.- 5.2 Basis of the Monte Carlo Method.- 5.2.1 Shastic Processes.- 5.2.2 Markov Process.- 5.2.3 Ergodicity.- 5.3 Algorithms for Monte Carlo Simulation.- 5.3.1 Random Numbers.- 5.3.2 Simple Sampling Technique.- 5.3.3 Importance Sampling Technique.- 5.3.4 General Comments on Dynamic Models.- 5.4 Applications.- 5.4.1 Systems of Classical Particles.- 5.4.2 Modified Monte Carlo Techniques.- 5.4.3 Percolation.- 5.4.4 Polymer Systems.- 5.4.5 Classical Spin Systems.- 5.4.6 Nucleation.- 5.4.7 Crystal Growth.- 5.4.8 Fractal Systems.- References.- 6. Quantum Monte Carlo (QMC) Methods.- 6.1 Introduction.- 6.2 Variational Monte Carlo (VMC) Method.- 6.3 Diffusion Monte Carlo (DMC) Method.- 6.4 Path-Integral Monte Carlo (PIMC) Method.- 6.5 Quantum Spin Models.- 6.6 Other Quantum Monte Carlo Methods.- References.- A. Molecular Dynamics and Mechanical Properties.- A.l Time Evolution of Atomic Positions.- A.2 Acceleration of Force Calculations.- A.2.1 Particle-Mesh Method.- A.2.2 The Greengard-Rockhlin Method.- References.- B. Vibrational Properties.- References.- C. Calculation of the Ewald Sum.- References.- D. Optimization Methods Used in Materials Science.- D.l Conjugate-Gradient Minimization.- D.2 Broyden’s Method.- D.3 SA and GA as Global Optimization Methods.- D.3.1 Simulated Annealing (SA).- D.3.2 Genetic Algorithm (GA).- References.

Read More Show Less

Customer Reviews

Be the first to write a review
( 0 )
Rating Distribution

5 Star


4 Star


3 Star


2 Star


1 Star


Your Rating:

Your Name: Create a Pen Name or

Barnes & Review Rules

Our reader reviews allow you to share your comments on titles you liked, or didn't, with others. By submitting an online review, you are representing to Barnes & that all information contained in your review is original and accurate in all respects, and that the submission of such content by you and the posting of such content by Barnes & does not and will not violate the rights of any third party. Please follow the rules below to help ensure that your review can be posted.

Reviews by Our Customers Under the Age of 13

We highly value and respect everyone's opinion concerning the titles we offer. However, we cannot allow persons under the age of 13 to have accounts at or to post customer reviews. Please see our Terms of Use for more details.

What to exclude from your review:

Please do not write about reviews, commentary, or information posted on the product page. If you see any errors in the information on the product page, please send us an email.

Reviews should not contain any of the following:

  • - HTML tags, profanity, obscenities, vulgarities, or comments that defame anyone
  • - Time-sensitive information such as tour dates, signings, lectures, etc.
  • - Single-word reviews. Other people will read your review to discover why you liked or didn't like the title. Be descriptive.
  • - Comments focusing on the author or that may ruin the ending for others
  • - Phone numbers, addresses, URLs
  • - Pricing and availability information or alternative ordering information
  • - Advertisements or commercial solicitation


  • - By submitting a review, you grant to Barnes & and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Terms of Use.
  • - Barnes & reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & also reserves the right to remove any review at any time without notice.
  • - See Terms of Use for other conditions and disclaimers.
Search for Products You'd Like to Recommend

Recommend other products that relate to your review. Just search for them below and share!

Create a Pen Name

Your Pen Name is your unique identity on It will appear on the reviews you write and other website activities. Your Pen Name cannot be edited, changed or deleted once submitted.

Your Pen Name can be any combination of alphanumeric characters (plus - and _), and must be at least two characters long.

Continue Anonymously

    If you find inappropriate content, please report it to Barnes & Noble
    Why is this product inappropriate?
    Comments (optional)