How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Self-Interaction Error in Density Functional Theory: An Appraisal

(2018) Junwei Lucas Bao et al.   Journal of Physical Chemistry Letters

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

(2017) Junwei Lucas Bao et al.   Journal of Chemical Theory and Computation

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry C

Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Functional

(2017) Shuping Huang et al.   Journal of Physical Chemistry C

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error

(2017) Junwei Lucas Bao et al.   Journal of Physical Chemistry Letters

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

(2017) Junwei Lucas Bao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

(2017) Ying Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2017) Chen Li et al.   National Science Review

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals

(2016) Junwei Lucas Bao et al.   Journal of Chemical Theory and Computation

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

(2016) Chad E. Hoyer et al.   Journal of Physical Chemistry Letters

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol–1 Accuracy

(2015) Bun Chan et al.   Journal of Chemical Theory and Computation

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

(2015) Rebecca K. Carlson et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved DFT Potential Energy Surfaces via Improved Densities

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

Study of the electronic and rovibronic structure of the X 2Σ+, A 2Π, and B 2Σ+ states of AlO

(2014) Andrei T. Patrascu et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Very accurate potential energy curve of the LiH molecule

(2011) Wei-Cheng Tung et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Theoretical models incorporating electron correlation

(2010) John A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Model Chemistries for Thermochemical Kinetics

(2008) Oksana Tishchenko et al.   Journal of Chemical Theory and Computation

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation†

(2008) Ester Livshits et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE