Computational Nanoscience: Applications for Molecules, Clusters, and Solids

Cover
Contents
Preface
Part I One-dimensional 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 one dimension
	5 Solution of time-dependent problems in quantum mechanics
	6 Solution of Poisson’s equation
Part II Two- and three-dimensional systems
7 Three-dimensional real-space approach: from quantum dots to Bose–Einstein condensates
8 Variational calculations in two dimensions: quantum dots
9 Variational calculations in three dimensions: 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