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How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [2];  [3];  [4]
  1. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States
  2. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States
  3. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States
  4. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States; Materials Science and Engineering, University of California San Diego, La Jolla, California 92093, United States; San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

Not provided.

Research Organization:
Central Michigan Univ., Mount Pleasant, MI (United States); Univ. of California, San Diego, CA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0018331; SC0019490; AC02-05CH11231
OSTI ID:
1977934
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 8; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (103)

Dominant forces in protein folding journal August 1990
A more unified picture for the thermodynamics of nucleic acid duplex melting: A characterization by calorimetric and volumetric techniques journal July 1999
On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model. journal October 1989
Theoretical calculation of relative binding affinity in host-guest systems. journal February 1986
Ion-water and ion-polypeptide correlations in a gramicidin-like channel. A molecular dynamics study journal November 1990
Metal ions in biological catalysis: from enzyme databases to general principles journal July 2008
Ionic liquids in separation techniques journal March 2008
Cation Exchange Reactions in Ionic Nanocrystals journal November 2004
General acid-base catalysis of complex reactions in water journal December 1972
Inhomogeneous Electron Gas journal November 1964
Nobel Lecture: Electronic structure of matter—wave functions and density functionals journal October 1999
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions journal May 2016
Protons and Hydroxide Ions in Aqueous Systems journal April 2016
Water-Mediated Ion Pairing: Occurrence and Relevance journal April 2016
Ionic clusters journal June 1986
Structure and dynamics of hydrated ions journal May 1993
Spectroscopic studies of ionic complexes and clusters journal December 1993
High-Resolution Spectroscopy of Cluster Ions journal November 2000
M OLECULAR A SPECTS OF H ALIDE I ON H YDRATION : The Cluster Approach journal October 2003
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Water dimer properties in the gradient-corrected density functional theory journal June 1992
Structures of small water clusters using gradient-corrected density functional theory journal May 1993
Gaussian density functional calculations on hydrogen-bonded systems journal May 1992
Ab initio molecular dynamics: basic concepts, current trends and novel applications journal December 2002
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit journal November 2007
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Generalized Gradient Approximation Made Simple journal October 1996
Liquid Water from First Principles:  Investigation of Different Sampling Approaches journal August 2004
Towards an assessment of the accuracy of density functional theory for first principles simulations of water journal January 2004
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water journal January 2005
Perspective: How good is DFT for water? journal April 2016
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation journal March 1999
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional journal February 2000
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
Ab initio theory and modeling of water journal September 2017
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble journal April 2018
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Development of exchange-correlation functionals with minimal many-electron self-interaction error journal May 2007
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Delocalization errors in density functionals and implications for main-group thermochemistry journal November 2008
Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations journal February 2015
Self-interaction error overbinds water clusters but cancels in structural energy differences journal May 2020
Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula journal May 2021
Self-interaction correction in water–ion clusters journal March 2021
Communication: Self-interaction correction with unitary invariance in density functional theory journal March 2014
Theory for the Forces between Closed‐Shell Atoms and Molecules journal March 1972
Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory journal November 1992
A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods journal May 1994
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals journal June 2008
Understanding and Reducing Errors in Density Functional Calculations journal August 2013
Ions in solution: Density corrected density functional theory (DC-DFT) journal May 2014
Density Functional Analysis: The Theory of Density-Corrected DFT journal November 2019
Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs journal December 2020
Density Sensitivity of Empirical Functionals journal January 2021
Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT journal June 2022
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study journal August 2021
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism journal November 2021
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite journal February 2021
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory journal March 1992
Density functional theory is straying from the path toward the exact functional journal January 2017
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons journal August 1998
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes journal December 2012
Challenges for Density Functional Theory journal December 2011
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ journal March 2007
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number journal October 2018
Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory journal June 2010
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package journal August 2021
Quadrature schemes for integrals of density functional theory journal March 1993
Quadratures on a sphere journal January 1976
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3 journal February 2017
Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation journal September 2020
A simple and efficient CCSD(T)-F12 approximation journal December 2007
Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies journal November 2008
Basis-set convergence of correlated calculations on water journal June 1997
Optimized auxiliary basis sets for explicitly correlated methods journal November 2008
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets journal July 2009
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice journal November 2016
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters journal March 2009
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets journal June 2017
A standard grid for density functional calculations journal July 1993
Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples journal January 2008
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections journal November 2011
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water journal May 2022
Density functional theory of water with the machine-learned DM21 functional journal April 2022
Scott's rule: Scott's rule journal June 2010
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values journal March 2018
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry journal January 2018
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals journal November 2006
What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? book
Quantifying Density Errors in DFT journal October 2018
Measuring Density-Driven Errors Using Kohn–Sham Inversion journal July 2020
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ journal September 1998
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical journal June 2016
Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions journal April 2022
Water Molecule Interactions journal December 1970
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials journal September 2021
From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential journal February 2021
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals journal May 2014
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017