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Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo

Booth, George H. and Chan, Garnet Kin-Lic (2012) Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo. Journal of Chemical Physics, 137 (19). Art. No. 191102. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20170125-103855780

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Abstract

In this communication, we propose a method for obtaining isolated excited states within the full configuration interaction quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states and requires no uncontrolled approximations. In contrast with most previous methods to extract excited state information from quantum Monte Carlo methods, this results from a modification to the underlying propagator, and does not require explicit orthogonalization, analytic continuation, transient estimators, or restriction of the Hilbert space via a trial wavefunction. Furthermore, we show that the propagator can directly yield frequency-domain correlation functions and spectral functions such as the density of states which are difficult to obtain within a traditional quantum Monte Carlo framework. We demonstrate this approach with pilot applications to the neon atom and beryllium dimer.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4766327DOIArticle
http://aip.scitation.org/doi/full/10.1063/1.4766327PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2012 American Institute of Physics. Received 5 October 2012; accepted 23 October 2012; published online 21 November 2012; publisher error corrected 3 December 2012. We would like to acknowledge financial support from the U.S. Department of Energy, Office of Science, through Award Nos. DE-SC0008624 and DE-FG02-07ER46432. We thank Cyrus Umrigar for helpful comments.
Errata:This article was originally published online on 21 November 2012 with an incorrect reference. Reference 19 should have been updated to reflect that it is now a published journal article, not a preprint. All online versions of the article were corrected on 3 December 2012. http://aip.scitation.org/doi/full/10.1063/1.4773062
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0008624
Department of Energy (DOE)DE-FG02-07ER46432
Subject Keywords:Excited states; Wave functions; Ground states; Correlation functions; Quantum Monte Carlo methods
Issue or Number:19
Record Number:CaltechAUTHORS:20170125-103855780
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170125-103855780
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73715
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:25 Jan 2017 20:40
Last Modified:03 Oct 2019 16:30

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