Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory

Describing polymer polarizability with localized orbital scaling correction in density functional theory

(2021) Yuncai Mei et al.   JOURNAL OF CHEMICAL PHYSICS

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

(2020) Neil Qiang Su et al.   Journal of Physical Chemistry Letters

Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory

(2020) Yuncai Mei et al.   Journal of Physical Chemistry Letters

Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach

(2020) Xiaolong Yang et al.   Frontiers in Chemistry

Koopmans-compliant functionals and potentials and their application to the GW100 test-set

(2019) Nicola Colonna et al.   Journal of Chemical Theory and Computation

Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory

(2019) Yuncai Mei et al.   Journal of Physical Chemistry Letters

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

(2018) Yuncai Mei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

(2017) Akash Bajaj et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Chen Li et al.   National Science Review

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

(2016) Joseph W. Knight et al.   Journal of Chemical Theory and Computation

Using Wannier functions to improve solid band gap predictions in density functional theory

(2016) Jie Ma et al.   Scientific Reports

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

(2015) DaDi Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

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

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

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

(2014) Neil Qiang Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

(2014) Tobias Schmidt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Koopmans-compliant functionals and their performance against reference molecular data

(2014) Giovanni Borghi et al.   PHYSICAL REVIEW B

Fukui function and response function for nonlocal and fractional systems

(2013) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical evaluation of Fukui functions and real-space linear response function

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

Challenges for Density Functional Theory

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

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

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

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

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

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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

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

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

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

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