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

Density functional theory of water with the machine-learned DM21 functional

(2022) Etienne Palos et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

(2022) Kushantha P. K. Withanage et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water

(2022) Etienne Palos et al.   Journal of Chemical Theory and Computation

Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT

(2022) Bhaskar Rana et al.   Journal of Physical Chemistry Letters

Density Sensitivity of Empirical Functionals

(2021) Suhwan Song et al.   Journal of Physical Chemistry Letters

Self-interaction correction in water–ion clusters

(2021) Kamal Wagle et al.   JOURNAL OF CHEMICAL PHYSICS

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

(2021) Eli Kraisler et al.   Journal of Chemical Theory and Computation

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

(2021) Golokesh Santra et al.   Journal of Chemical Theory and Computation

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the Accuracy of the SCAN Functional for Water through a Many-Body Analysis of the Adiabatic Connection Formula

(2021) Eleftherios Lambros et al.   Journal of Chemical Theory and Computation

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

(2021) Eleftherios Lambros et al.   Journal of Chemical Theory and Computation

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

(2021) Chunyi Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

(2021) Saswata Dasgupta et al.   Nature Communications

Self-interaction error overbinds water clusters but cancels in structural energy differences

(2020) Kamal Sharkas et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Measuring Density-Driven Errors Using Kohn–Sham Inversion

(2020) Seungsoo Nam et al.   Journal of Chemical Theory and Computation

Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation

(2020) James W. Furness et al.   Journal of Physical Chemistry Letters

Insights from the density functional performance of water and water–solid interactions: SCAN in relation to other meta-GGAs

(2020) Subrata Jana et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Analysis: The Theory of Density-Corrected DFT

(2019) Stefan Vuckovic et al.   Journal of Chemical Theory and Computation

Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

(2018) Lixin Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values

(2018) Diptarka Hait et al.   Journal of Chemical Theory and Computation

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

(2018) Diptarka Hait et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

(2018) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Quantifying Density Errors in DFT

(2018) Eunji Sim et al.   Journal of Physical Chemistry Letters

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

(2017) Debashree Manna et al.   Journal of Chemical Theory and Computation

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

(2017) Saswata Dasgupta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Water-Mediated Ion Pairing: Occurrence and Relevance

(2016) Nico F. A. van der Vegt et al.   CHEMICAL REVIEWS

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

(2016) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Ions in solution: Density corrected density functional theory (DC-DFT)

(2014) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Self-interaction correction with unitary invariance in density functional theory

(2014) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

(2014) Andrea Ferretti et al.   PHYSICAL REVIEW B

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

(2010) Donghyung Lee et al.   Journal of Physical Chemistry Letters

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

Metal ions in biological catalysis: from enzyme databases to general principles

(2008) Claudia Andreini et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

(2008) Shijun Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic liquids in separation techniques

(2008) A. Berthod et al.   JOURNAL OF CHROMATOGRAPHY A

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS