Computational Nanoscience: Applications for Molecules, Clusters, and Solids

ISBN: 9781139065627 出版年：2011 页码：445 Kalman Varga Cambridge University Press

Preface Part I. 1D Problems: 1. Variational solution of the Schrodinger equation 2. Solution of bound state problems using a grid 3. Solution of the Schrodinger 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.