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Published November 21, 2012 | Published + Accepted Version
Journal Article Open

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


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.

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.


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

Attached Files

Published - 1_2E4766327.pdf

Accepted Version - 1210.1650.pdf


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August 22, 2023
August 22, 2023