skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

Journal Article · · Physical Review B
; ; ;

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0010499
OSTI ID:
1325848
Journal Information:
Physical Review B, Journal Name: Physical Review B Vol. 94 Journal Issue: 11; ISSN 2469-9950
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 88 works
Citation information provided by
Web of Science

References (100)

Generalized Gradient Approximation Made Simple journal October 1996
Nonlocal van der Waals density functional made simple and efficient journal January 2013
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
  • Peverati, Roberto; Truhlar, Donald G.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2012.0476
journal March 2014
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals journal November 2009
Dispersion interactions from a local polarizability model journal June 2010
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme journal May 2016
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters journal March 2009
Projector augmented-wave method journal December 1994
Semiempirical hybrid density functional with perturbative second-order correlation journal January 2006
Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals journal January 2010
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory journal January 2013
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation journal August 2012
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase journal January 2013
Auxiliary basis sets to approximate Coulomb potentials journal June 1995
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
A Major Advance in Crystal Structure Prediction journal March 2008
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions journal January 2011
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory journal January 2016
Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr journal December 2003
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals journal February 2011
Ab initiomolecular dynamics for liquid metals journal January 1993
Comment on “Generalized Gradient Approximation Made Simple” journal January 1998
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
Nobel Lecture: Electronic structure of matter—wave functions and density functionals journal October 1999
Accurate Coulomb-fitting basis sets for H to Rn journal January 2006
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional journal April 2004
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients journal January 2006
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Geometries of Transition-Metal Complexes from Density-Functional Theory journal June 2006
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches journal March 2015
Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation journal November 2013
Turbomole
  • Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2 https://doi.org/10.1002/wcms.1162
journal July 2013
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures journal July 2011
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions journal September 2015
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions journal October 2011
Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions journal November 2012
Dispersion-Corrected Mean-Field Electronic Structure Methods journal April 2016
Predicting crystal structures of organic compounds journal January 2014
A density-functional model of the dispersion interaction journal October 2005
Calculation of dispersion energies journal January 2012
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V journal February 2015
Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation journal June 2014
Basis set consistent revision of the S22 test set of noncovalent interaction energies journal April 2010
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal March 2011
A local exchange-correlation potential for the spin polarized case. i journal July 1972
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals journal July 2013
Many-body van der Waals interactions in molecules and condensed matter journal May 2014
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions journal December 2010
Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals journal May 2012
Implementation and assessment of a simple nonlocal van der Waals density functional journal April 2010
Dispersionless Density Functional Theory journal December 2009
Nonlocal van der Waals density functional: The simpler the better journal December 2010
Exchange-hole dipole moment and the dispersion interaction revisited journal October 2007
Interaction of the van der Waals Type Between Three Atoms journal June 1943
Exchange-hole dipole moment and the dispersion interaction journal April 2005
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics journal January 2012
On some approximations in applications of X α theory journal October 1979
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 journal November 2011
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs journal January 2006
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics journal December 2011
Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit journal September 2015
DFT-D3 Study of Some Molecular Crystals journal March 2014
Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources journal November 2015
Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases journal May 1980
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes journal July 2009
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes journal July 2013
The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms journal May 2008
A new meta-GGA exchange functional based on an improved constraint-based GGA journal August 2012
Beyond pairwise additivity in London dispersion interactions journal February 2014
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules journal August 2009
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters journal January 2016
Describing van der Waals Interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional journal November 1997
Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory journal March 2014
Arbitrary-Order Density Functional Response Theory from Automatic Differentiation journal May 2010
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements journal December 2003
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions journal November 2006
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure journal September 1973
Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions journal October 2012
A benchmark for non-covalent interactions in solids journal August 2012
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory journal September 2012
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Natural triple excitations in local coupled cluster calculations with pair natural orbitals journal October 2013
Semilocal density functionals and constraint satisfaction: Tutorial Reviews journal March 2016
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs journal March 2015
C RYSTAL14 : A program for the ab initio investigation of crystalline solids journal March 2014
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients journal June 1993
Consistent structures and interactions by density functional theory with small atomic orbital basis sets journal August 2015
Application of 25 density functionals to dispersion-bound homomolecular dimers journal August 2004

Similar Records

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Journal Article · Sat Nov 14 00:00:00 EST 2015 · Journal of Chemical Physics · OSTI ID:1325848
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
Journal Article · Sat Jun 14 00:00:00 EDT 2008 · Physical Chemistry Chemical Physics. PCCP (Print) · OSTI ID:1325848
The adsorption of h-BN monolayer on the Ni(111) surface studied by density functional theory calculations with a semiempirical long-range dispersion correction
Journal Article · Wed May 07 00:00:00 EDT 2014 · Journal of Applied Physics · OSTI ID:1325848
+2 more

Related Subjects