Computational Nanoscience: Applications for Molecules, Clusters, and Solids

Description

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. 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