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

Dasgupta, Saswata; Shahi, Chandra; Bhetwal, Pradeep; Perdew, John P.; Paesani, Francesco

doi:10.1021/acs.jctc.2c00313

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 · Mon Jul 04 04:00:00 UTC 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00313· OSTI ID:1977934

^[1]; Shahi, Chandra ^[2]; Bhetwal, Pradeep ^[2]; Perdew, John P. ^[3]; ^[4]

Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States; OSTI
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States
Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, United States; Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States
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, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 8 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (105)

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; van Duin, Adri C. T. Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800549f	journal	March 2009
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes Goodpaster, Jason D.; Barnes, Taylor A.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4770226	journal	December 2012
Accurate and Numerically Efficient r ² SCAN Meta-Generalized Gradient Approximation Furness, James W.; Kaplan, Aaron D.; Ning, Jinliang The Journal of Physical Chemistry Letters, Vol. 11, Issue 19 https://doi.org/10.1021/acs.jpclett.0c02405	journal	September 2020
Nobel Lecture: Electronic structure of matter—wave functions and density functionals Kohn, W. Reviews of Modern Physics, Vol. 71, Issue 5 https://doi.org/10.1103/RevModPhys.71.1253	journal	October 1999
Dominant forces in protein folding Dill, Ken A. Biochemistry, Vol. 29, Issue 31 https://doi.org/10.1021/bi00483a001	journal	August 1990
Quadrature schemes for integrals of density functional theory Murray, Christopher W.; Handy, Nicholas C.; Laming, Gregory J. Molecular Physics, Vol. 78, Issue 4 https://doi.org/10.1080/00268979300100651	journal	March 1993
Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs Jana, Subrata; Patra, Abhilash; Śmiga, Szymon The Journal of Chemical Physics, Vol. 153, Issue 21 https://doi.org/10.1063/5.0028821	journal	December 2020
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Perdew, John P.; Parr, Robert G.; Levy, Mel Physical Review Letters, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevLett.49.1691	journal	December 1982
Quadratures on a sphere Lebedev, V. I. USSR Computational Mathematics and Mathematical Physics, Vol. 16, Issue 2 https://doi.org/10.1016/0041-5553(76)90100-2	journal	January 1976
Density functional theory is straying from the path toward the exact functional Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei Science, Vol. 355, Issue 6320 https://doi.org/10.1126/science.aah5975	journal	January 2017
Theory for the Forces between Closed‐Shell Atoms and Molecules Gordon, Roy G.; Kim, Yung Sik The Journal of Chemical Physics, Vol. 56, Issue 6 https://doi.org/10.1063/1.1677649	journal	March 1972
Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions Withanage, Kushantha P. K.; Sharkas, Kamal; Johnson, J. Karl The Journal of Chemical Physics, Vol. 156, Issue 13 https://doi.org/10.1063/5.0078970	journal	April 2022
Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals Janesko, Benjamin G.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 128, Issue 24 https://doi.org/10.1063/1.2940738	journal	June 2008
High-Resolution Spectroscopy of Cluster Ions Bieske, Evan J.; Dopfer, Otto Chemical Reviews, Vol. 100, Issue 11 https://doi.org/10.1021/cr990064w	journal	November 2000
On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model. Sussman, F.; Weinstein, H. Proceedings of the National Academy of Sciences, Vol. 86, Issue 20 https://doi.org/10.1073/pnas.86.20.7880	journal	October 1989
M OLECULAR A SPECTS OF H ALIDE I ON H YDRATION : The Cluster Approach Robertson, William H.; Johnson, Mark A. Annual Review of Physical Chemistry, Vol. 54, Issue 1 https://doi.org/10.1146/annurev.physchem.54.011002.103801	journal	October 2003
Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples Řezáč, Jan; Jurečka, Petr; Riley, Kevin E. Collection of Czechoslovak Chemical Communications, Vol. 73, Issue 10 https://doi.org/10.1135/cccc20081261	journal	January 2008
How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values Hait, Diptarka; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01252	journal	March 2018
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian The Journal of Chemical Physics, Vol. 155, Issue 8 https://doi.org/10.1063/5.0055522	journal	August 2021
Density Functional Analysis: The Theory of Density-Corrected DFT Vuckovic, Stefan; Song, Suhwan; Kozlowski, John Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00826	journal	November 2019
Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele The Journal of Chemical Physics, Vol. 144, Issue 23 https://doi.org/10.1063/1.4953363	journal	June 2016
A simple and efficient CCSD(T)-F12 approximation Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 127, Issue 22 https://doi.org/10.1063/1.2817618	journal	December 2007
Theoretical calculation of relative binding affinity in host-guest systems. Lybrand, T. P.; McCammon, J. A.; Wipff, G. Proceedings of the National Academy of Sciences, Vol. 83, Issue 4 https://doi.org/10.1073/pnas.83.4.833	journal	February 1986
A more unified picture for the thermodynamics of nucleic acid duplex melting: A characterization by calorimetric and volumetric techniques Chalikian, Tigran V.; Völker, Jens; Plum, G. Eric Proceedings of the National Academy of Sciences, Vol. 96, Issue 14 https://doi.org/10.1073/pnas.96.14.7853	journal	July 1999
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula Lambros, Eleftherios; Hu, Jie; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 17, Issue 6 https://doi.org/10.1021/acs.jctc.1c00141	journal	May 2021
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons Zhang, Yingkai; Yang, Weitao The Journal of Chemical Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.476859	journal	August 1998
Gaussian density functional calculations on hydrogen-bonded systems Sim, Fiona; St. Amant, Alain; Papai, Imre Journal of the American Chemical Society, Vol. 114, Issue 11 https://doi.org/10.1021/ja00037a055	journal	May 1992
Structures of small water clusters using gradient-corrected density functional theory Laasonen, K.; Parrinello, M.; Car, R. Chemical Physics Letters, Vol. 207, Issue 2-3 https://doi.org/10.1016/0009-2614(93)87016-V	journal	May 1993
Protons and Hydroxide Ions in Aqueous Systems Agmon, Noam; Bakker, Huib J.; Campen, R. Kramer Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00736	journal	April 2016
Ionic clusters Castleman, A. W.; Keesee, R. G. Chemical Reviews, Vol. 86, Issue 3 https://doi.org/10.1021/cr00073a005	journal	June 1986
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials Zhang, Chunyi; Tang, Fujie; Chen, Mohan The Journal of Physical Chemistry B, Vol. 125, Issue 41 https://doi.org/10.1021/acs.jpcb.1c03884	journal	September 2021
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. Proceedings of the National Academy of Sciences, Vol. 114, Issue 41 https://doi.org/10.1073/pnas.1712499114	journal	September 2017
Self-interaction error overbinds water clusters but cancels in structural energy differences Sharkas, Kamal; Wagle, Kamal; Santra, Biswajit Proceedings of the National Academy of Sciences, Vol. 117, Issue 21 https://doi.org/10.1073/pnas.1921258117	journal	May 2020
Communication: Self-interaction correction with unitary invariance in density functional theory Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869581	journal	March 2014
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets Yousaf, Kazim E.; Peterson, Kirk A. Chemical Physics Letters, Vol. 476, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.06.003	journal	July 2009
Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation Perdew, John P.; Kurth, Stefan; Zupan, Aleš Physical Review Letters, Vol. 82, Issue 12 https://doi.org/10.1103/PhysRevLett.82.2544	journal	March 1999
Ion-water and ion-polypeptide correlations in a gramicidin-like channel. A molecular dynamics study Jordan, P. C. Biophysical Journal, Vol. 58, Issue 5 https://doi.org/10.1016/S0006-3495(90)82456-5	journal	November 1990
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Density functional theory of water with the machine-learned DM21 functional Palos, Etienne; Lambros, Eleftherios; Dasgupta, Saswata The Journal of Chemical Physics, Vol. 156, Issue 16 https://doi.org/10.1063/5.0090862	journal	April 2022
A standard grid for density functional calculations Gill, Peter M. W.; Johnson, Benny G.; Pople, John A. Chemical Physics Letters, Vol. 209, Issue 5-6 https://doi.org/10.1016/0009-2614(93)80125-9	journal	July 1993
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias The Journal of Chemical Physics, Vol. 127, Issue 18 https://doi.org/10.1063/1.2790009	journal	November 2007
Optimized auxiliary basis sets for explicitly correlated methods Yousaf, Kazim E.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 129, Issue 18 https://doi.org/10.1063/1.3009271	journal	November 2008
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional Adamo, Carlo; Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 112, Issue 6 https://doi.org/10.1063/1.480838	journal	February 2000
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water Palos, Etienne; Lambros, Eleftherios; Swee, Steven Journal of Chemical Theory and Computation, Vol. 18, Issue 6 https://doi.org/10.1021/acs.jctc.2c00050	journal	May 2022
Metal ions in biological catalysis: from enzyme databases to general principles Andreini, Claudia; Bertini, Ivano; Cavallaro, Gabriele JBIC Journal of Biological Inorganic Chemistry, Vol. 13, Issue 8 https://doi.org/10.1007/s00775-008-0404-5	journal	July 2008
Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations Li, Chen; Zheng, Xiao; Cohen, Aron J. Physical Review Letters, Vol. 114, Issue 5 https://doi.org/10.1103/PhysRevLett.114.053001	journal	February 2015
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections Temelso, Berhane; Archer, Kaye A.; Shields, George C. The Journal of Physical Chemistry A, Vol. 115, Issue 43 https://doi.org/10.1021/jp2069489	journal	November 2011
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite Santra, Golokesh; Martin, Jan M. L. Journal of Chemical Theory and Computation, Vol. 17, Issue 3 https://doi.org/10.1021/acs.jctc.0c01055	journal	February 2021
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water VandeVondele, Joost; Mohamed, Fawzi; Krack, Matthias The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1828433	journal	January 2005
General acid-base catalysis of complex reactions in water Jencks, William P. Chemical Reviews, Vol. 72, Issue 6 https://doi.org/10.1021/cr60280a004	journal	December 1972
Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 97, Issue 10 https://doi.org/10.1063/1.463977	journal	November 1992
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals Ferretti, Andrea; Dabo, Ismaila; Cococcioni, Matteo Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195134	journal	May 2014
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+ Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.2566637	journal	March 2007
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry Hait, Diptarka; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 20, Issue 30 https://doi.org/10.1039/C8CP03569E	journal	January 2018
Density Sensitivity of Empirical Functionals Song, Suhwan; Vuckovic, Stefan; Sim, Eunji The Journal of Physical Chemistry Letters, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jpclett.0c03545	journal	January 2021
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble Zheng, Lixin; Chen, Mohan; Sun, Zhaoru The Journal of Chemical Physics, Vol. 148, Issue 16 https://doi.org/10.1063/1.5023611	journal	April 2018
Cation Exchange Reactions in Ionic Nanocrystals Son, Dong Hee; Hughes, Steven M.; Yin, Yadong Science, Vol. 306, Issue 5698, p. 1009-1012 https://doi.org/10.1126/science.1103755	journal	November 2004
Scott's rule: Scott's rule Scott, David W. Wiley Interdisciplinary Reviews: Computational Statistics, Vol. 2, Issue 4 https://doi.org/10.1002/wics.103	journal	June 2010
Water-Mediated Ion Pairing: Occurrence and Relevance van der Vegt, Nico F. A.; Haldrup, Kristoffer; Roke, Sylvie Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00742	journal	April 2016
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3 Dasgupta, Saswata; Herbert, John M. Journal of Computational Chemistry, Vol. 38, Issue 12 https://doi.org/10.1002/jcc.24761	journal	February 2017
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study Lambros, Eleftherios; Dasgupta, Saswata; Palos, Etienne Journal of Chemical Theory and Computation, Vol. 17, Issue 9 https://doi.org/10.1021/acs.jctc.1c00541	journal	August 2021
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism Dasgupta, Saswata; Lambros, Eleftherios; Perdew, John P. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-26618-9	journal	November 2021
Development of exchange-correlation functionals with minimal many-electron self-interaction error Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao The Journal of Chemical Physics, Vol. 126, Issue 19 https://doi.org/10.1063/1.2741248	journal	May 2007
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Quantifying Density Errors in DFT Sim, Eunji; Song, Suhwan; Burke, Kieron The Journal of Physical Chemistry Letters, Vol. 9, Issue 22 https://doi.org/10.1021/acs.jpclett.8b02855	journal	October 2018
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C. The Journal of Chemical Physics, Vol. 109, Issue 11 https://doi.org/10.1063/1.477023	journal	September 1998
Ab initio molecular dynamics: basic concepts, current trends and novel applications Tuckerman, Mark E. Journal of Physics: Condensed Matter, Vol. 14, Issue 50 https://doi.org/10.1088/0953-8984/14/50/202	journal	December 2002
Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies Zhong, Shijun; Barnes, Ericka C.; Petersson, George A. The Journal of Chemical Physics, Vol. 129, Issue 18 https://doi.org/10.1063/1.3009651	journal	November 2008
Structure and dynamics of hydrated ions Ohtaki, Hitoshi.; Radnai, Tamas. Chemical Reviews, Vol. 93, Issue 3 https://doi.org/10.1021/cr00019a014	journal	May 1993
From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential Kraisler, Eli; Hodgson, M. J. P.; Gross, E. K. U. Journal of Chemical Theory and Computation, Vol. 17, Issue 3 https://doi.org/10.1021/acs.jctc.0c01093	journal	February 2021
Ions in solution: Density corrected density functional theory (DC-DFT) Kim, Min-Cheol; Sim, Eunji; Burke, Kieron The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869189	journal	May 2014
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
An investigation of the performance of a hybrid of Hartree-Fock and density functional theory Gill, Peter M. W.; Johnson, Benny G.; Pople, John A. International Journal of Quantum Chemistry, Vol. 44, Issue S26 https://doi.org/10.1002/qua.560440828	journal	March 1992
A systematic comparison of molecular properties obtained using Hartree–Fock, a hybrid Hartree–Fock density‐functional‐theory, and coupled‐cluster methods Oliphant, Nevin; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 100, Issue 9 https://doi.org/10.1063/1.467064	journal	May 1994
Water Molecule Interactions Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. The Journal of Chemical Physics, Vol. 53, Issue 12 https://doi.org/10.1063/1.1673986	journal	December 1970
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Self-interaction correction in water–ion clusters Wagle, Kamal; Santra, Biswajit; Bhattarai, Puskar The Journal of Chemical Physics, Vol. 154, Issue 9 https://doi.org/10.1063/5.0041620	journal	March 2021
Understanding and Reducing Errors in Density Functional Calculations Kim, Min-Cheol; Sim, Eunji; Burke, Kieron Physical Review Letters, Vol. 111, Issue 7 https://doi.org/10.1103/PhysRevLett.111.073003	journal	August 2013
Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory Lee, Donghyung; Furche, Filipp; Burke, Kieron The Journal of Physical Chemistry Letters, Vol. 1, Issue 14 https://doi.org/10.1021/jz1007033	journal	June 2010
Ionic liquids in separation techniques Berthod, A.; Ruiz-Ángel, M. J.; Carda-Broch, S. Journal of Chromatography A, Vol. 1184, Issue 1-2 https://doi.org/10.1016/j.chroma.2007.11.109	journal	March 2008
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction Brandenburg, J. G.; Bates, J. E.; Sun, J. Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115144	journal	September 2016
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number Hait, Diptarka; Head-Gordon, Martin The Journal of Physical Chemistry Letters, Vol. 9, Issue 21 https://doi.org/10.1021/acs.jpclett.8b02417	journal	October 2018
Spectroscopic studies of ionic complexes and clusters Bieske, E. J.; Maier, J. P. Chemical Reviews, Vol. 93, Issue 8 https://doi.org/10.1021/cr00024a002	journal	December 1993
Challenges for Density Functional Theory Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200107z	journal	December 2011
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals Mardirossian, Narbe; Head-Gordon, Martin Molecular Physics, Vol. 115, Issue 19 https://doi.org/10.1080/00268976.2017.1333644	journal	April 2017
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
What do the Kohn-Sham Orbital Energies Mean? How do Atoms Dissociate? Perdew, John P. https://doi.org/10.1007/978-1-4757-0818-9_10	book
Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT Rana, Bhaskar; Coons, Marc P.; Herbert, John M. The Journal of Physical Chemistry Letters, Vol. 13, Issue 23 https://doi.org/10.1021/acs.jpclett.2c01187	journal	June 2022
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 Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets Manna, Debashree; Kesharwani, Manoj K.; Sylvetsky, Nitai Journal of Chemical Theory and Computation, Vol. 13, Issue 7 https://doi.org/10.1021/acs.jctc.6b01046	journal	June 2017
Water dimer properties in the gradient-corrected density functional theory Laasonen, K.; Csajka, F.; Parrinello, M. Chemical Physics Letters, Vol. 194, Issue 3 https://doi.org/10.1016/0009-2614(92)85529-J	journal	June 1992
Liquid Water from First Principles: Investigation of Different Sampling Approaches Kuo, I-Feng W.; Mundy, Christopher J.; McGrath, Matthew J. The Journal of Physical Chemistry B, Vol. 108, Issue 34 https://doi.org/10.1021/jp047788i	journal	August 2004
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Perspective: How good is DFT for water? Gillan, Michael J.; Alfè, Dario; Michaelides, Angelos The Journal of Chemical Physics, Vol. 144, Issue 13 https://doi.org/10.1063/1.4944633	journal	April 2016
Measuring Density-Driven Errors Using Kohn–Sham Inversion Nam, Seungsoo; Song, Suhwan; Sim, Eunji Journal of Chemical Theory and Computation, Vol. 16, Issue 8 https://doi.org/10.1021/acs.jctc.0c00391	journal	July 2020
Delocalization errors in density functionals and implications for main-group thermochemistry Johnson, Erin R.; Mori-Sánchez, Paula; Cohen, Aron J. The Journal of Chemical Physics, Vol. 129, Issue 20 https://doi.org/10.1063/1.3021474	journal	November 2008
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I. The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2387954	journal	November 2006
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao Physical Review Letters, Vol. 100, Issue 14 https://doi.org/10.1103/PhysRevLett.100.146401	journal	April 2008
Towards an assessment of the accuracy of density functional theory for first principles simulations of water Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630560	journal	January 2004

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Conference · Wed Jan 01 04:00:00 UTC 1975 · OSTI ID:4037791

How good are Hartree--Fock charge densities

Conference · Sat Feb 01 04:00:00 UTC 1975 · OSTI ID:4956394

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Chemistry
Physics

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

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