Computational nanoscience : applications for molecules, clusters, and solids

Title:

Personal Author:

Varga, Kalman, 1963-

Publication Information:

Cambridge ; New York : Cambridge University Press, 2011

Physical Description:

xii, 431 p. : ill. ; 26 cm.

ISBN:

9781107001701

Abstract:

"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"-- Provided by publisher.

Subject Term:

Nanostructures -- Data processing

Physics -- Data processing

Computer algorithms

Added Author:

Driscoll, Joseph Andrew, 1974-

Available:*

Library	Item Barcode	Call Number	Material Type	Item Category 1	Status
Searching... PSZ JB	30000010297676	QC176.8.N35 V37 2011	Open Access Book	Book	Searching... Unknown

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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.

Preface

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

References

Index

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Summary

Summary

Table of Contents