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Title: Perspective: Kohn-Sham density functional theory descending a staircase

Abstract

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). The treatment of noncovalent interactions. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. Furthermore, the review is a snapshot of a rapidly moving field, and—like Marcel Duchamp—we hope tomore » convey progress in a stimulating way.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Department of Chemistry, Chemical Theory Center, and Supercomputing Institute
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1464926
Alternate Identifier(s):
OSTI ID: 1328549
Grant/Contract Number:  
SC0012702; SC0015997
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yu, Haoyu S., Li, Shaohong L., and Truhlar, Donald G. Perspective: Kohn-Sham density functional theory descending a staircase. United States: N. p., 2016. Web. doi:10.1063/1.4963168.
Yu, Haoyu S., Li, Shaohong L., & Truhlar, Donald G. Perspective: Kohn-Sham density functional theory descending a staircase. United States. https://doi.org/10.1063/1.4963168
Yu, Haoyu S., Li, Shaohong L., and Truhlar, Donald G. 2016. "Perspective: Kohn-Sham density functional theory descending a staircase". United States. https://doi.org/10.1063/1.4963168. https://www.osti.gov/servlets/purl/1464926.
@article{osti_1464926,
title = {Perspective: Kohn-Sham density functional theory descending a staircase},
author = {Yu, Haoyu S. and Li, Shaohong L. and Truhlar, Donald G.},
abstractNote = {This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). The treatment of noncovalent interactions. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. Furthermore, the review is a snapshot of a rapidly moving field, and—like Marcel Duchamp—we hope to convey progress in a stimulating way.},
doi = {10.1063/1.4963168},
url = {https://www.osti.gov/biblio/1464926}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 145,
place = {United States},
year = {Wed Oct 05 00:00:00 EDT 2016},
month = {Wed Oct 05 00:00:00 EDT 2016}
}

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Insights into Current Limitations of Density Functional Theory
journal, August 2008


A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010


XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method
journal, May 2010


Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials
journal, March 1999


Inhomogeneous Electron Gas
journal, March 1973


On correlation effects in electron spectroscopies and the GW approximation
journal, October 1999


Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
journal, July 2011


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
journal, July 2008


A long-range correction scheme for generalized-gradient-approximation exchange functionals
journal, August 2001


Density-based mixing parameter for hybrid functionals
journal, January 2011


Random-phase approximation and its applications in computational chemistry and materials science
journal, June 2012


Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011


Local hybrid exchange-correlation functionals based on the dimensionless density gradient
journal, May 2007


Uniform electron gases
journal, December 2011


Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994


Density Functional Model for Nondynamic and Strong Correlation
journal, December 2015


Symmetrised method for the calculation of the band structure of noncollinear magnets
journal, February 1986


Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
journal, January 2011


Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009


A long-range-corrected time-dependent density functional theory
journal, May 2004


Nonlocal van der Waals density functional: The simpler the better
journal, December 2010


Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory
journal, September 2006


BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012


The Intersection of Potential Energy Surfaces in Polyatomic Molecules
journal, June 1975


A new inhomogeneity parameter in density-functional theory
journal, August 1998


mBEEF: An accurate semi-local Bayesian error estimation density functional
journal, April 2014


Ab initio molecular orbital calculations of effective exchange integrals between transition metal ions
journal, January 1988


Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986


Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992


QM/MM Methods for Biomolecular Systems
journal, January 2009


Broken symmetry approach to density functional calculation of zero field splittings including anisotropic exchange interactions
journal, November 2013


Double-Hybrid Functionals for Thermochemical Kinetics
journal, January 2008


Ab initio evaluation of Coulomb and exchange parameters for DFT + U calculations
journal, October 2007


Phase-space approach to the exchange-energy functional of density-functional theory
journal, August 1986


The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999

  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
  • https://doi.org/10.1007/s002140050523

An energy functional for surfaces
journal, August 2001


Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015


DFVB: A Density-Functional-Based Valence Bond Method
journal, April 2012


Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
journal, March 2005


Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
journal, November 2013


Exchange-correlation energy of a metallic surface: Wave-vector analysis
journal, March 1977


Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal, November 2012


Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
journal, January 2015


Assessment of a new local exchange functional OPTX
journal, June 2001


A new parametrization of exchange–correlation generalized gradient approximation functionals
journal, April 2001


Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998


Local hybrid functionals
journal, January 2003


Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999


Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
journal, December 2014


A multiconfigurational hybrid density-functional theory
journal, July 2012


The calculation of atomic fields
journal, January 1927


Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase:  A Density Functional Theoretical Study
journal, July 2003


Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds
journal, January 2013


A correlation-energy density functional for multideterminantal wavefunctions
journal, June 1997


Computational modelling of inorganic solids
journal, January 2008


Uniform electron gases
book, December 2011


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988


Computational modelling of inorganic solids
journal, January 2013


Double-hybrid density-functional theory made rigorous
text, January 2010


Perspectives on double-excitations in TDDFT
text, January 2011


Strong correlation in Kohn-Sham density functional theory
text, January 2012


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The Lewis electron-pair bonding model: the physical background, one century later
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[Fe(H 2 O) 5 (NO)] 2+ , das Chromophor des “braunen Rings”
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A general range-separated double-hybrid density-functional theory
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DFT Performance in the IQA Energy Partition of Small Water Clusters
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Computational Studies of Photocatalysis with Metal–Organic Frameworks
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[Fe(H 2 O) 5 (NO)] 2+ , the “Brown-Ring” Chromophore
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Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states
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Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density
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Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
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Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error
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M06-SX screened-exchange density functional for chemistry and solid-state physics
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