Computational Nanoscience

by Varga, Kalaman; Driscoll, Joseph A.

• ISBN13: 9781107001701
• ISBN10: 1107001706
• Format: Hardcover
• Copyright: 2011-05-16
• Publisher: Cambridge Univ Pr

Summary

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 www.cambridge.org/9781107001701, implements the advanced computational approaches described in the text to solve physical problems.

Table of Contents

Preface

1D Problems

Variational solution of the Schrödinger equation

Solution of bound state problems using a grid

Solution of the Schrödinger equation for scattering states

Periodic potentials: band structure in 1D

Solution of time-dependent problems in quantum mechanics

Solution of Poisson's equation

2D and 3D Systems

3D real space approach: from quantum dots to Bose-Einstein condensates

Variational calculations in 2D: quantum dots

Variational calculations in 3D: atoms and molecules

Monte Carlo calculations

Molecular dynamics simulations

Tight binding approach to electronic structure calculations

Plane wave density functional calculations

Density functional calculations with atomic orbitals

Real-space density functional calculations

Time-dependent density functional calculations

Scattering and transport in nanostructures

Numerical linear algebra

Appendix. code descriptions

References

Index

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