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Computational Nanoscience
Applications for Molecules, Clusters, and Solids

$92.00 (Z)

  • Date Published: May 2011
  • availability: In stock
  • format: Hardback
  • isbn: 9781107001701

$92.00 (Z)

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About the Authors
  • Computer simulation is an indispensable research tool in modeling, understanding and predicting nanoscale phenomena. However, the advanced computer codes used by researchers are too complicated for graduate students wanting to understand computer simulations of physical systems. This book gives students the tools to develop their own codes. Describing advanced algorithms, the book is ideal for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory. It contains a wide variety of practical examples of varying complexity to help readers at all levels of experience. An algorithm library in Fortran 90, available online at, implements the advanced computational approaches described in the text to solve physical problems.

    • Gives students the tools needed to understand advanced computer codes and develop their own codes
    • Contains a wide variety of practical examples of varying complexity to help readers at all levels of experience
    • An algorithm library in Fortran 90, available at, gives readers the necessary software tools
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    Product details

    • Date Published: May 2011
    • format: Hardback
    • isbn: 9781107001701
    • length: 444 pages
    • dimensions: 254 x 181 x 25 mm
    • weight: 1.01kg
    • contains: 175 b/w illus. 33 tables
    • availability: In stock
  • Table of Contents

    Part I. 1D Problems:
    1. Variational solution of the Schrödinger equation
    2. Solution of bound state problems using a grid
    3. Solution of the Schrödinger equation for scattering states
    4. Periodic potentials: band structure in 1D
    5. Solution of time-dependent problems in quantum mechanics
    6. Solution of Poisson's equation
    Part II. 2D and 3D Systems:
    7. 3D real space approach: from quantum dots to Bose–Einstein condensates
    8. Variational calculations in 2D: quantum dots
    9. Variational calculations in 3D: atoms and molecules
    10. Monte Carlo calculations
    11. Molecular dynamics simulations
    12. Tight binding approach to electronic structure calculations
    13. Plane wave density functional calculations
    14. Density functional calculations with atomic orbitals
    15. Real-space density functional calculations
    16. Time-dependent density functional calculations
    17. Scattering and transport in nanostructures
    18. Numerical linear algebra
    Appendix: code descriptions

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    These resources are provided free of charge by Cambridge University Press with permission of the author of the corresponding work, but are subject to copyright. You are permitted to view, print and download these resources for your own personal use only, provided any copyright lines on the resources are not removed or altered in any way. Any other use, including but not limited to distribution of the resources in modified form, or via electronic or other media, is strictly prohibited unless you have permission from the author of the corresponding work and provided you give appropriate acknowledgement of the source.

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  • Authors

    Kálmán Varga, Vanderbilt University, Tennessee
    Kálmán Varga is an Assistant Professor in the Department of Physics and Astronomy, Vanderbilt University. His main research interest is computational nanoscience, focusing on developing novel computational methods for electronic structure calculations.

    Joseph A. Driscoll, Bradley University, Illinois
    Joseph Driscoll received B.E., M.S., and Ph.D. degrees in Electrical Engineering from Vanderbilt University, where his research was in the area of intelligent robotics. He then worked in industry as a software developer in the areas of Internet content delivery and bioinformatics. In 2002 he became an Assistant Professor of Computer Science at Middle Tennessee State University. In 2005 Dr Driscoll returned to graduate school and received a Ph.D. in Physics in 2011. His physics research focuses on theoretical and computational physics in condensed matter, especially nanoscale phenomena. He is currently an Assistant Professor of Engineering Physics at Bradley University.

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