عنوان

Computational nanoscience: applications for molecules, clusters, and solids

Computational nanoscience: applications for molecules, clusters, and solids

Cambridge; New York

Cambridge University Press

c2011

xii, 431 p. : ill

Includes bibliographical references )p.]409[-427( and index

Kalman Varga and Joseph A. Driscoll

Machine generated contents note: 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; 01. Monte Carlo calculations; 11. Molecular dynamics simulations; 21. Tight binding approach to electronic structure calculations; 31. Plane wave density functional calculations; 41. Density functional calculations with atomic orbitals; 51. Real-space density functional calculations; 61. Time-dependent density functional calculations; 71. Scattering and transport in nanostructures; 81. Numerical linear algebra; Appendix: code descriptions; References; Index

Data processing ، Nanostructures

Data processing ، Physics

، Computer algorithms

، SCIENCE / Mathematical Physics

3691-

Varga, Kalman

AU

AU Driscoll, Joseph Andrew 1974-

TI