| Titre : |
Computationnal nanoscience : applications for molecules, clusters, and solids |
| Type de document : |
texte imprimé |
| Auteurs : |
Kalman Varga, Auteur ; Joseph A. Driscoll, Auteur |
| Editeur : |
Cambridge : Cambridge University Press |
| Année de publication : |
2011 |
| Importance : |
XII-431 P. |
| Présentation : |
relie. Coul. en coul., fig., graph. |
| Format : |
25 cm |
| ISBN/ISSN/EAN : |
978-1-107-00170-1 |
| Langues : |
Anglais (eng) |
| Catégories : |
(36.00) Agregats et systemes etendus
|
| Mots-clés : |
Clusters atomic and molecular |
| Index. décimale : |
36.00 |
| Résumé : |
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. - 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 |
Computationnal nanoscience (2011)
