Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory

Understanding Density-Driven Errors for Reaction Barrier Heights

(2023) Aaron D. Kaplan et al.   Journal of Chemical Theory and Computation

Extending density functional theory with near chemical accuracy beyond pure water

(2023) Suhwan Song et al.   Nature Communications

Density-Corrected DFT Explained: Questions and Answers

(2022) Suhwan Song et al.   Journal of Chemical Theory and Computation

Improving Results by Improving Densities: Density-Corrected Density Functional Theory

(2022) Eunji Sim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The role of references and the elusive nature of the chemical bond

(2022) Ángel Martín Pendás et al.   Nature Communications

Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?

(2022) S. Crisostomo et al.   JOURNAL OF CHEMICAL PHYSICS

Density Sensitivity of Empirical Functionals

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

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

(2021) Jörg Kussmann 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

Explaining and Fixing DFT Failures for Torsional Barriers

(2021) Seungsoo Nam et al.   Journal of Physical Chemistry Letters

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

On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT

(2021) Carlos Martín-Fernández et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

(2021) James W. Furness et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2021) Saswata Dasgupta et al.   Nature Communications

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

(2020) Henryk Laqua et al.   Journal of Chemical Theory and Computation

Measuring Density-Driven Errors Using Kohn–Sham Inversion

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

Density Functional Analysis: The Theory of Density-Corrected DFT

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

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

(2018) Suhwan Song et al.   Journal of Chemical Theory and Computation

Energy vs. density on paths toward more exact density functionals

(2018) Kasper P. Kepp   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

(2018) Luc M. LeBlanc et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

An improved molecular partitioning scheme for numerical quadratures in density functional theory

(2018) Henryk Laqua et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

(2018) Yeil Kim et al.   Journal of Physical Chemistry Letters

Quantifying Density Errors in DFT

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

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

(2017) István Mayer et al.   Journal of Chemical Theory and Computation

What Makes a Density Functional Approximation Good? Insights from the Left Fukui Function

(2017) Tim Gould   Journal of Chemical Theory and Computation

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

(2017) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

(2017) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

(2017) Kurt R. Brorsen et al.   Journal of Physical Chemistry Letters

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Response to Comment on “Density functional theory is straying from the path toward the exact functional”

(2017) Michael G. Medvedev et al.   SCIENCE

A conundrum for density functional theory

(2017) Sharon Hammes-Schiffer   SCIENCE

Comment on “Density functional theory is straying from the path toward the exact functional”

(2017) Kasper P. Kepp   SCIENCE

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

(2017) Michael G. Medvedev et al.   SCIENCE

Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

(2017) Chen Li et al.   National Science Review

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

(2016) Daniel G. A. Smith et al.   Journal of Physical Chemistry Letters

Size-dependent error of the density functional theory ionization potential in vacuum and solution

(2015) Xochitl A. Sosa Vazquez et al.   JOURNAL OF CHEMICAL PHYSICS

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

(2015) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

Improved DFT Potential Energy Surfaces via Improved Densities

(2015) Min-Cheol Kim et al.   Journal of Physical Chemistry Letters

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

Dramatic changes in electronic structure revealed by fractionally charged nuclei

(2014) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

(2014) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Extreme density-driven delocalization error for a model solvated-electron system

(2013) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

(2013) Jörg Kussmann et al.   JOURNAL OF CHEMICAL PHYSICS

Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

(2013) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

Understanding and Reducing Errors in Density Functional Calculations

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

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

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

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Avoiding unbound anions in density functional calculations

(2011) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

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

Finding electron affinities with approximate density functionals

(2010) Donghyung Lee et al.   MOLECULAR PHYSICS

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

(2009) Juan I. Rodríguez et al.   JOURNAL OF CHEMICAL PHYSICS

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

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

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

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE