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Title: Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U

Abstract

Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect energetic and density properties. DFT+U (i.e., semilocal DFT augmented with a Hubbard U correction) and global hybrid functionals are two commonly employed practical methods to address delocalization error. Recent work demonstrated that in transition-metal complexes both methods localize density away from the metal and onto surrounding ligands, regardless of metal or ligand identity. In this work, we compare density localization trends with DFT+U and global hybrids on a diverse set of 34 transition-metal-containing solids with varying magnetic state, electron configuration and valence shell, and coordinating-atom orbital diffuseness (i.e., O, S, Se). We also study open-framework solids in which the metal is coordinated by molecular ligands, i.e., MCO3, M(OH)2, M(NCNH)2, K3M(CN)6 (M = V–Ni). As in transition-metal complexes, incorporation of Hartree–Fock exchange consistently localizes density away from the metal, but DFT+U exhibits diverging behavior, localizing density (i) onto the metal in low-spin and late transition metals and (ii) away from the metal in other cases in agreement with hybrids. To isolate the effect of the crystal environment, we extract molecular analogues from open-framework transition-metal solids and observe consistent localization of the density away frommore » the metal in all cases with both DFT+U and hybrid exchange. These observations highlight the limited applicability of trends established for functional tuning on transition-metal complexes even to equivalent coordination environments in the solid state.« less

Authors:
 [1]; ORCiD logo [1]
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  1. Department of Chemical Engineering and ‡Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1418190
Alternate Identifier(s):
OSTI ID: 1508565
Grant/Contract Number:  
SC0018096
Resource Type:
Published Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Name: Journal of Chemical Theory and Computation Journal Volume: 14 Journal Issue: 2; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhao, Qing, and Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.7b01061.
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Zhao, Qing, & Kulik, Heather J. Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U. United States. https://doi.org/10.1021/acs.jctc.7b01061
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Zhao, Qing, and Kulik, Heather J. Fri . "Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U". United States. https://doi.org/10.1021/acs.jctc.7b01061.
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@article{osti_1418190,
title = {Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U},
author = {Zhao, Qing and Kulik, Heather J.},
abstractNote = {Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect energetic and density properties. DFT+U (i.e., semilocal DFT augmented with a Hubbard U correction) and global hybrid functionals are two commonly employed practical methods to address delocalization error. Recent work demonstrated that in transition-metal complexes both methods localize density away from the metal and onto surrounding ligands, regardless of metal or ligand identity. In this work, we compare density localization trends with DFT+U and global hybrids on a diverse set of 34 transition-metal-containing solids with varying magnetic state, electron configuration and valence shell, and coordinating-atom orbital diffuseness (i.e., O, S, Se). We also study open-framework solids in which the metal is coordinated by molecular ligands, i.e., MCO3, M(OH)2, M(NCNH)2, K3M(CN)6 (M = V–Ni). As in transition-metal complexes, incorporation of Hartree–Fock exchange consistently localizes density away from the metal, but DFT+U exhibits diverging behavior, localizing density (i) onto the metal in low-spin and late transition metals and (ii) away from the metal in other cases in agreement with hybrids. To isolate the effect of the crystal environment, we extract molecular analogues from open-framework transition-metal solids and observe consistent localization of the density away from the metal in all cases with both DFT+U and hybrid exchange. These observations highlight the limited applicability of trends established for functional tuning on transition-metal complexes even to equivalent coordination environments in the solid state.},
doi = {10.1021/acs.jctc.7b01061},
journal = {Journal of Chemical Theory and Computation},
number = 2,
volume = 14,
place = {United States},
year = {Fri Jan 26 00:00:00 EST 2018},
month = {Fri Jan 26 00:00:00 EST 2018}
}
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Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
journal, April 2008

Many-electron self-interaction error in approximate density functionals
journal, November 2006

  • Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 125, Issue 20
  • DOI: 10.1063/1.2403848

The electronic structure and band gap of LiFePO4 and LiMnPO4
journal, October 2004

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations
journal, September 2017

  • Mezei, Pál D.; Csonka, Gábor I.; Kállay, Mihály
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00550

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
journal, June 2014

  • Autschbach, Jochen; Srebro, Monika
  • Accounts of Chemical Research, Vol. 47, Issue 8
  • DOI: 10.1021/ar500171t

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
journal, December 2009

  • Stein, Tamar; Kronik, Leeor; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3269029

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
journal, June 2008

  • Janesko, Benjamin G.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 128, Issue 24
  • DOI: 10.1063/1.2940738

Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
journal, November 2016

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014

  • Dovesi, Roberto; Orlando, Roberto; Erba, Alessandro
  • International Journal of Quantum Chemistry, Vol. 114, Issue 19
  • DOI: 10.1002/qua.24658

Electron correlations in narrow energy bands
journal, November 1963

  • Hubbard, J.
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 276, Issue 1365, p. 238-257
  • DOI: 10.1098/rspa.1963.0204

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
journal, August 2012

  • Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C.
  • Journal of Cheminformatics, Vol. 4, Issue 1
  • DOI: 10.1186/1758-2946-4-17

Oxidation energies of transition metal oxides within the GGA + U framework
journal, May 2006

A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
journal, August 1998

  • Zhang, Yingkai; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 109, Issue 7
  • DOI: 10.1063/1.476859

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
journal, April 2014

  • Körzdörfer, Thomas; Brédas, Jean-Luc
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500021t

Koopmans’ springs to life
journal, December 2009

  • Salzner, Ulrike; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 23
  • DOI: 10.1063/1.3269030
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