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

Why Density Functionals Should Not Be Judged Primarily by Atomization Energies

(2016) John P. Perdew et al.   PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING

The van der Waals interactions in rare-gas dimers: the role of interparticle interactions

(2016) Yu-Ting Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT

(2015) Chun-Shian Wu et al.   Journal of Chemical Theory and Computation

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

(2015) Éric Brémond et al.   Journal of Physical Chemistry Letters

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Designing a paradigm for parameter-free double-hybrid density functionals through the adiabatic connection path

(2015) Mojtaba Alipour   THEORETICAL CHEMISTRY ACCOUNTS

Double-hybrid density-functional theory with meta-generalized-gradient approximations

(2014) Sidi M. O. Souvi et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of a parameter-free doubly hybrid density functional from adiabatic connection

(2014) Neil Qiang Su et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

(2014) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Thermally-assisted-occupation density functional theory with generalized-gradient approximations

(2014) Jeng-Da Chai   JOURNAL OF CHEMICAL PHYSICS

Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic Approximation

(2014) Jaehoon Kim 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

Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional

(2012) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

(2012) You-Sheng Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory with fractional orbital occupations

(2012) Jeng-Da Chai   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

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Challenges for Density Functional Theory

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

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

(2011) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov 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

Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

(2010) Jong-Won Song et al.   ORGANIC LETTERS

n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects

(2010) Stefan Grimme   ORGANIC LETTERS

Overcoming systematic DFT errors for hydrocarbon reaction energies

(2010) Stephan N. Steinmann et al.   THEORETICAL CHEMISTRY ACCOUNTS

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory

(2009) Westin Kurlancheek et al.   MOLECULAR PHYSICS

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

Systematic optimization of long-range corrected hybrid density functionals

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

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

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

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