4.7 Article

Density Functional Analysis: The Theory of Density-Corrected DFT

Journal

JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 12, Pages 6636-6646

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00826

Keywords

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Funding

  1. NSF [CHE 1856165]
  2. Rubicon project - Netherlands Organisation for Scientific Research (NWO) [019.181EN.026]
  3. Korean Research Foundation [2017R1A2B2003552]
  4. National Research Foundation of Korea [2017R1A2B2003552] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for the analysis of any functional minimization with an approximate functional. We generalize DC-DFT to allow the comparison of any two functionals, not just comparison with the exact functional. We introduce a linear interpolation between any two approximations and use the results to analyze global hybrid density functionals. We define the basins of density space in which this analysis should apply and give quantitative criteria for when DC-DFT should apply. We also discuss the effects of strong correlation on the density-driven error, utilizing the restricted HF Hubbard dimer as an example.

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