Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 149, Issue: 15, Page: 151101
2018
- 65Citations
- 33Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Citations65
- Citation Indexes65
- 65
- CrossRef57
- Captures33
- Readers33
- 33
Article Description
We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85055078207&origin=inward; http://dx.doi.org/10.1063/1.5055769; http://www.ncbi.nlm.nih.gov/pubmed/30342451; https://pubs.aip.org/jcp/article/149/15/151101/447932/Communication-Approaching-exact-quantum-chemistry; http://aip.scitation.org/doi/10.1063/1.5055769; https://aip.scitation.org/doi/10.1063/1.5055769
AIP Publishing
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