Density Functional Analysis: The Theory of Density-Corrected DFT

Stefan Vuckovic, Suhwan Song, John Kozlowski, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
DOIs
Publication statusAccepted/In press - 2019 Jan 1

Fingerprint

functional analysis
Functional analysis
Discrete Fourier transforms
Density functional theory
density functional theory
functionals
Dimers
Interpolation
space density
interpolation
dimers
optimization
approximation

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Vuckovic, Stefan ; Song, Suhwan ; Kozlowski, John ; Sim, Eunji ; Burke, Kieron. / Density Functional Analysis : The Theory of Density-Corrected DFT. In: Journal of Chemical Theory and Computation. 2019.
@article{5b6d5136e79b4f9ab0ead844d3fca7c5,
title = "Density Functional Analysis: The Theory of Density-Corrected DFT",
abstract = "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.",
author = "Stefan Vuckovic and Suhwan Song and John Kozlowski and Eunji Sim and Kieron Burke",
year = "2019",
month = "1",
day = "1",
doi = "10.1021/acs.jctc.9b00826",
language = "English",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",

}

Density Functional Analysis : The Theory of Density-Corrected DFT. / Vuckovic, Stefan; Song, Suhwan; Kozlowski, John; Sim, Eunji; Burke, Kieron.

In: Journal of Chemical Theory and Computation, 01.01.2019.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Density Functional Analysis

T2 - The Theory of Density-Corrected DFT

AU - Vuckovic, Stefan

AU - Song, Suhwan

AU - Kozlowski, John

AU - Sim, Eunji

AU - Burke, Kieron

PY - 2019/1/1

Y1 - 2019/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85075457872&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85075457872&partnerID=8YFLogxK

U2 - 10.1021/acs.jctc.9b00826

DO - 10.1021/acs.jctc.9b00826

M3 - Article

AN - SCOPUS:85075457872

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

ER -