Quantum Monte Carlo methods

Simulations of complex systems have seen rapid progress over the last decade not only due to the continuous acceleration of computer resources but also due to improvements of methods and algorithms. Simulations complement experiments and model calculations in the effort to get insight into complex s...

Full description

Saved in:
Bibliographic Details
Published in:Wiley interdisciplinary reviews. Computational molecular science 2011-05, Vol.1 (3), p.388-402
Main Author: Luchow, Arne
Format: Article
Language:English
Subjects:
Biology
Chemical reactions
Classical mechanics
Complex systems
Computer simulation
Electronic structure
Interactions
Liquids
Mathematical models
Mechanics
Modelling
Monte Carlo simulation
Physics
Quantum mechanics
Simulation
Statistical methods
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Simulations of complex systems have seen rapid progress over the last decade not only due to the continuous acceleration of computer resources but also due to improvements of methods and algorithms. Simulations complement experiments and model calculations in the effort to get insight into complex systems such as materials, complex liquids, or complicated molecules. As such, computer simulations are a strongly interdisciplinary field where chemistry meets physics, biology, and material science. Most simulations are based on classical physics because the interaction between atoms or even larger entities can be modeled accurately with classical mechanics for most problems as long as no chemical reactions are involved. If the interaction between atoms in a molecule or between molecules is to be calculated, for instance, to obtain parameters for modeling the interactions in classical simulations, classical physics has to be abandoned because these interactions involve the electron distributions which require a quantum mechanical description. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 388–402 DOI: 10.1002/wcms.40 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.40