Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation

Pure non-local machine-learned density functional theory for electron correlation

(2021) Johannes T. Margraf et al.   Nature Communications

Pushing the frontiers of density functionals by solving the fractional electron problem

(2021) James Kirkpatrick et al.   SCIENCE

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

(2021) Viki Kumar Prasad et al.   Scientific Data

Machine learning models of the energy curvature vs particle number for optimal tuning of long-range corrected functionals

(2020) Alberto Fabrizio et al.   JOURNAL OF CHEMICAL PHYSICS

Bayesian Optimization for Calibrating and Selecting Hybrid-Density Functional Models

(2020) R. A. Vargas−Hernández   JOURNAL OF PHYSICAL CHEMISTRY A

Completing density functional theory by machine learning hidden messages from molecules

(2020) Ryo Nagai et al.   npj Computational Materials

Machine learning accurate exchange and correlation functionals of the electronic density

(2020) Sebastian Dick et al.   Nature Communications

DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory

(2020) Yixiao Chen et al.   Journal of Chemical Theory and Computation

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

(2020) Maituo Yu et al.   npj Computational Materials

Solving the electronic structure problem with machine learning

(2019) Anand Chandrasekaran et al.   npj Computational Materials

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

(2019) Pragya Verma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Design and analysis of machine learning exchange-correlation functionals via rotationally invariant convolutional descriptors

(2019) Xiangyun Lei et al.   Physical Review Materials

Learning from the density to correct total energy and forces in first principle simulations

(2019) Sebastian Dick et al.   JOURNAL OF CHEMICAL PHYSICS

Machine Learning the Physical Nonlocal Exchange–Correlation Functional of Density-Functional Theory

(2019) Jonathan Schmidt et al.   Journal of Physical Chemistry Letters

Toward the Exact Exchange–Correlation Potential: A Three-Dimensional Convolutional Neural Network Construct

(2019) Yi Zhou et al.   Journal of Physical Chemistry Letters

Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability

(2018) Ryo Nagai et al.   JOURNAL OF CHEMICAL PHYSICS

Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density

(2018) Junji Seino 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

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

(2017) Maho Nakata et al.   Journal of Chemical Information and Modeling

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

Performance of a nonempirical exchange functional from density matrix expansion: comparative study with different correlations

(2017) Yuxiang Mo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

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

(2017) Chen Li et al.   National Science Review

Optimization of an exchange-correlation density functional for water

(2016) Michelle Fritz et al.   JOURNAL OF CHEMICAL PHYSICS

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui et al.   JOURNAL OF CHEMICAL PHYSICS

Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory

(2016) Manuel Aldegunde et al.   JOURNAL OF COMPUTATIONAL PHYSICS

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

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Scaling correction approaches for reducing delocalization error in density functional approximations

(2015) Xiao Zheng et al.   Science China-Chemistry

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Understanding and Reducing Errors in Density Functional Calculations

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

Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains

(2012) Xiao Zheng et al.   JOURNAL OF CHEMICAL PHYSICS

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Extending the reliability and applicability of B3LYP

(2010) Igor Ying Zhang et al.   CHEMICAL COMMUNICATIONS

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The importance of Colle–Salvetti for computational density functional theory

(2009) Nicholas C. Handy   THEORETICAL CHEMISTRY ACCOUNTS

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE