Computational Nanoscience
Applications for Molecules, Clusters, and Solids

Describes advanced algorithms for students in computational physics, quantum mechanics, atomic and molecular physics, and condensed matter theory.

Kálmán Varga (Author), Joseph A. Driscoll (Author)

9781107001701, Cambridge University Press

Hardback, published 14 April 2011

444 pages, 175 b/w illus. 33 tables
25.4 x 18.1 x 2.5 cm, 1.01 kg

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.

Subject Areas: Mathematical physics [PHU], Physics [PH], Mathematics [PB]