Skip to content Home Contact Mobile MyRMIT Library A-Z
RMIT UniversityResearch Repository
 

Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus

Per, M, Snook, I and Russo, S 2011, 'Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus', Journal of Chemical Physics, vol. 135, no. 13, pp. 1-7.

Document type: Journal Article
Collection: Journal Articles

Title Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus
Author(s) Per, M
Snook, I
Russo, S
Year 2011
Journal name Journal of Chemical Physics
Volume number 135
Issue number 13
Start page 1
End page 7
Total pages 7
Publisher American Institute of Physics
Abstract We derive new quantum Monte Carlo (QMC) estimators for the electronic density at the position of a point nucleus using the zero-variance and zero-bias principles. The resulting estimators are highly efficient, and are significantly simpler to implement and use than alternative methods, as they contain no adjustable parameters. In addition, they can be used in both variational and diffusion QMC calculations. Our best estimator is used to calculate the most accurate available estimates of the total electron density at the nucleus for the first-row atoms Li-Ne, the Ar atom, and the diatomic molecules B2, N2, and F2.
Subject Condensed Matter Physics not elsewhere classified
Physical Chemistry not elsewhere classified
Keyword(s) Quantum Monte Carlo
Copyright notice © 2011 American Institute of Physics
ISSN 0021-9606
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 1 times in TR Web of Science
Scopus Citation Count Cited 1 times in Scopus Article | Citations
Access Statistics: 30 Abstract Views  -  Detailed Statistics
Created: Fri, 13 Jan 2012, 08:28:00 EST by Catalyst Administrator