On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

Advances in Density-Functional Calculations for Materials Modeling

(2019) Reinhard J. Maurer et al.   Annual Review of Materials Research

Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation

(2019) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems

(2019) Tonghao Shen et al.   Journal of Chemical Theory and Computation

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

(2018) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

(2018) Éric Brémond et al.   Journal of Chemical Theory and Computation

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

(2018) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

Describing strong correlation with fractional-spin correction in density functional theory

(2018) Neil Qiang Su et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method

(2017) Thomas Kjærgaard   JOURNAL OF CHEMICAL PHYSICS

On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

(2017) Chen Li et al.   JOURNAL OF CHEMICAL PHYSICS

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

(2017) Lan Cheng et al.   Journal of Chemical Theory and Computation

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

(2017) Yuri A. Aoto et al.   Journal of Chemical Theory and Computation

Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation

(2017) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States

(2017) Zehua Chen et al.   Journal of Physical Chemistry Letters

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

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

(2017) Chen Li et al.   National Science Review

Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects

(2016) Joachim Paier   CATALYSIS LETTERS

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

(2016) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

(2016) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Wave-function inspired density functional applied to the H2/$\rm{H_{2}^{+}$ challenge

(2016) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

A computationally efficient double hybrid density functional based on the random phase approximation

(2016) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

(2016) Igor Ying Zhang et al.   PHYSICAL REVIEW 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

The XYG3 type of doubly hybrid density functionals

(2016) Neil Qiang Su et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Insight into organic reactions from the direct random phase approximation and its corrections

(2015) Adrienn Ruzsinszky et al.   JOURNAL OF CHEMICAL PHYSICS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

(2015) Peter Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Construction and Application of a New Dual-Hybrid Random Phase Approximation

(2015) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

On the inclusion of post-MP2 contributions to double-Hybrid density functionals

(2015) Bun Chan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

(2014) Helen van Aggelen et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems

(2014) Simon A. Maurer 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

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

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

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

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

(2014) Merzuk Kaltak et al.   PHYSICAL REVIEW B

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory

(2013) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins

(2013) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Regularized orbital-optimized second-order perturbation theory

(2013) David Stück et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Random phase approximation renormalized many-body perturbation theory

(2013) Jefferson E. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

(2013) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

A scaling PNO–MP2 method using a hybrid OSV–PNO approach with an iterative direct generation of OSVs†

(2013) Gunnar Schmitz et al.   MOLECULAR PHYSICS

Climbing the ladder of density functional approximations

(2013) John P. Perdew   MRS BULLETIN

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

(2013) Igor Ying Zhang et al.   NEW JOURNAL OF PHYSICS

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

(2013) J. C. Sancho-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

(2013) Xinguo Ren et al.   PHYSICAL REVIEW B

A multiconfigurational hybrid density-functional theory

(2012) Kamal Sharkas 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

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Failure of the random-phase-approximation correlation energy

(2012) Paula Mori-Sánchez et al.   PHYSICAL REVIEW A

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Challenges for Density Functional Theory

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

Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

(2011) Igor Ying Zhang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren 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

Extending the reliability and applicability of B3LYP

(2010) Igor Ying Zhang et al.   CHEMICAL COMMUNICATIONS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Variational fitting methods for electronic structure calculations

(2010) Brett I. Dunlap et al.   MOLECULAR PHYSICS

Random phase approximation correlation energies with exact Kohn–Sham exchange

(2010) Andreas Heßelmann et al.   MOLECULAR PHYSICS

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

(2010) Adrienn Ruzsinszky et al.   Computational and Theoretical Chemistry

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Making the random phase approximation to electronic correlation accurate

(2009) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

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

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

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

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko 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

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl 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