Corrected density functional theory and the random phase approximation: Improved accuracy at little extra cost

Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory

(2023) Daniel Graf et al.   Journal of Chemical Theory and Computation

LibSC: Library for Scaling Correction Methods in Density Functional Theory

(2022) Yuncai Mei et al.   Journal of Chemical Theory and Computation

Improving Results by Improving Densities: Density-Corrected Density Functional Theory

(2022) Eunji Sim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An assessment of orbital energy corrections for the direct random phase approximation and explicit σ-functionals

(2022) Yannick Lemke et al.   MOLECULAR PHYSICS

Scaled σ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas

(2022) Jannis Erhard et al.   JOURNAL OF CHEMICAL PHYSICS

Toward chemical accuracy at low computational cost: Density-functional theory with σ-functionals for the correlation energy

(2021) Egor Trushin et al.   JOURNAL OF CHEMICAL PHYSICS

Density Sensitivity of Empirical Functionals

(2021) Suhwan Song et al.   Journal of Physical Chemistry Letters

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

(2021) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

(2021) Golokesh Santra et al.   Journal of Chemical Theory and Computation

Explaining and Fixing DFT Failures for Torsional Barriers

(2021) Seungsoo Nam et al.   Journal of Physical Chemistry Letters

Selfconsistent random phase approximation methods

(2021) Jason M. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT

(2021) Carlos Martín-Fernández et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Breakdown of the ionization potential theorem of density functional theory in mesoscopic systems

(2021) Vladimir U. Nazarov   JOURNAL OF CHEMICAL PHYSICS

Chemical accuracy with σ-functionals for the Kohn–Sham correlation energy optimized for different input orbitals and eigenvalues

(2021) Steffen Fauser et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

(2020) Henryk Laqua et al.   Journal of Chemical Theory and Computation

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

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

Measuring Density-Driven Errors Using Kohn–Sham Inversion

(2020) Seungsoo Nam et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set

(2020) Anouar Benali et al.   JOURNAL OF CHEMICAL PHYSICS

A range-separated generalized Kohn–Sham method including a long-range nonlocal random phase approximation correlation potential

(2020) Daniel Graf et al.   JOURNAL OF CHEMICAL PHYSICS

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

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

(2019) Daniel Graf et al.   Journal of Chemical Theory and Computation

Density Functional Analysis: The Theory of Density-Corrected DFT

(2019) Stefan Vuckovic et al.   Journal of Chemical Theory and Computation

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

(2018) Matthias Beuerle et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

(2018) Daniel Graf et al.   Journal of Chemical Theory and Computation

An improved molecular partitioning scheme for numerical quadratures in density functional theory

(2018) Henryk Laqua et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

(2018) Yeil Kim et al.   Journal of Physical Chemistry Letters

Quantifying Density Errors in DFT

(2018) Eunji Sim et al.   Journal of Physical Chemistry Letters

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric

(2017) Arne Luenser et al.   Journal of Chemical Theory and Computation

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

(2017) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

(2017) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2017) Chen Li et al.   National Science Review

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Communication: An effective linear-scaling atomic-orbital reformulation of the random-phase approximation using a contracted double-Laplace transformation

(2016) Henry F. Schurkus et al.   JOURNAL OF CHEMICAL PHYSICS

Linear-scaling implementation of the direct random-phase approximation

(2015) Mihály Kállay   JOURNAL OF CHEMICAL PHYSICS

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

(2015) Jörg Kussmann et al.   Journal of Chemical Theory and Computation

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

(2015) Chen Li et al.   PHYSICAL REVIEW LETTERS

Dramatic changes in electronic structure revealed by fractionally charged nuclei

(2014) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Ions in solution: Density corrected density functional theory (DC-DFT)

(2014) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

(2014) A. Otero-de-la-Roza et al.   Journal of Chemical Theory and Computation

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

(2014) Merzuk Kaltak et al.   Journal of Chemical Theory and Computation

Extreme density-driven delocalization error for a model solvated-electron system

(2013) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

(2013) Jörg Kussmann et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated composite thermochemistry of transition metal species

(2013) David H. Bross 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

Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

(2013) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

(2013) Antonio Bauzá et al.   Journal of Chemical Theory and Computation

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

(2013) Lars Goerigk 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

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

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

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

(2012) Maria Hellgren et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures—A Caveat

(2012) Amir Karton et al.   Journal of Chemical Theory and Computation

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

Auxiliary basis sets for density-fitted correlated wavefunction calculations: weighted core-valence and ECP basis sets for post-d elements

(2012) Christof Hättig et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis 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

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

The connection between self-interaction and static correlation: a random phase approximation perspective

(2010) Thomas M. Henderson et al.   MOLECULAR PHYSICS

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Making the random phase approximation to electronic correlation accurate

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

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†

(2009) David Gruzman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

(2008) J. Grant Hill et al.   JOURNAL OF 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

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