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Title: Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1658972
Grant/Contract Number:  
SC0019374
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 153 Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Stair, Nicholas H., and Evangelista, Francesco A. Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation. United States: N. p., 2020. Web. https://doi.org/10.1063/5.0014928.
Stair, Nicholas H., & Evangelista, Francesco A. Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation. United States. https://doi.org/10.1063/5.0014928
Stair, Nicholas H., and Evangelista, Francesco A. Mon . "Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation". United States. https://doi.org/10.1063/5.0014928.
@article{osti_1658972,
title = {Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation},
author = {Stair, Nicholas H. and Evangelista, Francesco A.},
abstractNote = {},
doi = {10.1063/5.0014928},
journal = {Journal of Chemical Physics},
number = 10,
volume = 153,
place = {United States},
year = {2020},
month = {9}
}

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Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states
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A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature
journal, September 2018

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Optimizing the density-matrix renormalization group method using quantum information entropy
journal, November 2003


A diagnostic for determining the quality of single-reference electron correlation methods
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A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
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Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
journal, August 2011

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Entanglement Measures for Single- and Multireference Correlation Effects
journal, October 2012

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Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group
journal, October 2006

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Extracting dominant pair correlations from many-body wave functions
journal, January 2004

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Measuring orbital interaction using quantum information theory
journal, April 2006


iCI: Iterative CI toward full CI
journal, January 2016

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Multi-root configuration interaction calculations
journal, September 1980


On the definition of the effectively unpaired electron density matrix: A similarity measure approach
journal, September 2006


Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009


Compressive sampling in configuration interaction wavefunctions
journal, January 2015