Quantum Monte-Carlo Programming
for Atoms, Molecules, Clusters, and Solids
1. Auflage Juli 2013
296 Seiten, Softcover
An introduction to quantitative calculations on the electronic structure, leading from the hydrogen atom to crystal Lithium. The book provides both theory and numerical program codes hence the reader could immediately apply quantitative calculations.
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Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids.
Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal.
The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator.
The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding .
The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods.
The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Variational Quantum-Monte-Carlo for a One-Electron System
Two electrons with two adiabatically decoupled nuclei: Hydrogen molecule
Three electrons: Lithium Atom
Many- electron confined systems
Many- electron atomic aggregates: Lithium cluster
Infinite number of electrons: Lithium solid
Diffusion quantum Monte- Carlo (DQMC)
Ricardo Díez Muino is Vice Director of the Centro de Física de Materiales, a Joint Center between the University of the Basque Country UPV/EHU and the Spanish Research Council CSIC in San Sebastian. Previously, he developed his research activity in the Donostia International Physics Center DIPC (Spain), the Lawrence Berkeley National Laboratory (USA), and the Université de Bordeaux (France). His main field of research is condensed matter theory, particularly electronic excitations in metallic systems, with some excursions into atomic and molecular physics.