LibSC: Library for Scaling Correction Methods 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

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

(2021) Yuncai Mei et al.   Journal of Physical Chemistry Letters

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

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

Psi4 1.4: Open-source software for high-throughput quantum chemistry

(2020) Daniel G. A. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Array programming with NumPy

(2020) Charles R. Harris et al.   NATURE

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

Charge transfer excitation energies from ground state density functional theory calculations

(2019) Yuncai Mei et al.   JOURNAL OF CHEMICAL PHYSICS

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

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Libcint: An efficient general integral library for Gaussian basis functions

(2015) Qiming Sun   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of 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

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

(2013) Neil Qiang Su et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

(2012) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Challenges for Density Functional Theory

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

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

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

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

(2011) I. Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Tuned Range-Separated Hybrids in Density Functional Theory

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

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