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J. Toulouse, F. Colonna, A. Savin (2004)
Long-range/short-range separation of the electron-electron interaction in density functional theoryPhysical Review A, 70
Yan Zhao, B. Lynch, D. Truhlar (2004)
Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical KineticsJournal of Physical Chemistry A, 108
Igor Zhang, Jianming Wu, Xin Xu (2010)
Extending the reliability and applicability of B3LYP.Chemical communications, 46 18
Yan Zhao, D. Truhlar (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionalsTheoretical Chemistry Accounts, 120
A. Tarnopolsky, A. Karton, Rotem Sertchook, D. Vuzman, Jan Martin (2008)
Double-hybrid functionals for thermochemical kinetics.The journal of physical chemistry. A, 112 1
S. Vosko, L. Wilk, M. Nusair (1980)
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysisCanadian Journal of Physics, 58
Igor Zhang, Jianming Wu, Yi Luo, Xin Xu (2011)
Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functionalJournal of Computational Chemistry, 32
A. Karton, A. Tarnopolsky, J. Lamère, G. Schatz, Jan Martin (2008)
Highly accurate first-principles benchmark data sets for the parametrization and validation of density functional and other approximate methods. Derivation of a robust, generally applicable, double-hybrid functional for thermochemistry and thermochemical kinetics.The journal of physical chemistry. A, 112 50
J. Sancho‐García, Á. Pérez‐Jiménez (2009)
Assessment of double-hybrid energy functionals for pi-conjugated systems.The Journal of chemical physics, 131 8
P. Mori-Sánchez, A. Cohen, Weitao Yang (2006)
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics.The Journal of chemical physics, 124 9
Kevin Riley, M. Pitoňák, P. Jurečka, P. Hobza (2010)
Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.Chemical reviews, 110 9
Tobias Schwabe, S. Grimme (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability.Physical chemistry chemical physics : PCCP, 9 26
C. Adamo, V. Barone (1999)
Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics, 110
Igor Zhang, Jianming Wu, Yi Luo, Xin Xu (2010)
Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH).Journal of chemical theory and computation, 6 5
A. Görling, M. Levy (1993)
Correlation-energy functional and its high-density limit obtained from a coupling-constant perturbation expansion.Physical review. B, Condensed matter, 47 20
A. Szabó (1982)
Modern quantum chemistry
L. Curtiss, K. Raghavachari, P. Redfern, J. Pople (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test setJournal of Chemical Physics, 112
L. Curtiss, K. Raghavachari, P. Redfern, V. Rassolov, J. Pople (1998)
Gaussian-3 (G3) theory for molecules containing first and second-row atomsJournal of Chemical Physics, 109
W. Kohn, L. Sham (1965)
Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review, 140
S. Grimme, J. Antony, S. Ehrlich, H. Krieg (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.The Journal of chemical physics, 132 15
Emmanuel Fromager, Hans Jensen (2008)
Self-consistent many-body perturbation theory in range-separated density-functional theory : A one-electron reduced-density-matrix-based formulationPhysical Review A, 78
Patton Fast, M. Sánchez, D. Truhlar (1999)
Multi-coefficient Gaussian-3 method for calculating potential energy surfacesChemical Physics Letters, 306
A. Savin, H. Flad (1995)
Density functionals for the Yukawa electron-electron interactionInternational Journal of Quantum Chemistry, 56
O. Gunnarsson, B. Lundqvist (1976)
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B, 13
A. Becke (1996)
Density-functional thermochemistry.
Igor Zhang, Yi Luo, Xin Xu (2010)
XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method.The Journal of chemical physics, 132 19
Stanislav Ivanov, R. Bartlett (2001)
An exact second-order expression for the density functional theory correlation potential for moleculesJournal of Chemical Physics, 114
M. Levy, Weitao Yang, R. Parr (1985)
A new functional with homogeneous coordinate scaling in density functional theory: F [ ρ,λ]Journal of Chemical Physics, 83
J. Perdew, M. Ernzerhof, K. Burke (1996)
Rationale for mixing exact exchange with density functional approximationsJournal of Chemical Physics, 105
Chong Shen, Igor Zhang, G. Fu, Xin Xu (2011)
Pyrolysis of D-Glucose to AcroleinChinese Journal of Chemical Physics, 24
Yan Zhao, D. Truhlar (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.The Journal of chemical physics, 125 19
Gang Liu, Jianming Wu, Igor Zhang, Zhe-ning Chen, Yong-wang Li, Xin Xu (2011)
Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.The journal of physical chemistry. A, 115 46
L. Goerigk, S. Grimme (2011)
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 of chemical theory and computation, 7 2
Stanislav Ivanov, M. Levy (2002)
Accurate correlation potentials from integral formulation of density functional perturbation theoryJournal of Chemical Physics, 116
K. Sharkas, J. Toulouse, A. Savin (2010)
Double-hybrid density-functional theory made rigorous.The Journal of chemical physics, 134 6
S. Kozuch, David Gruzman, Jan Martin (2010)
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion CorrectionJournal of Physical Chemistry C, 114
J. Perdew, A. Ruzsinszky, Jianmin Tao, V. Staroverov, G. Scuseria, G. Csonka (2005)
Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.The Journal of chemical physics, 123 6
M. Levy, N. March, N. Handy (1996)
ON THE ADIABATIC CONNECTION METHOD, AND SCALING OF ELECTRON-ELECTRON INTERACTIONS IN THE THOMAS-FERMI LIMITJournal of Chemical Physics, 104
X. Ren, A. Tkatchenko, P. Rinke, M. Scheffler (2010)
Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.Physical review letters, 106 15
S. Grimme (2006)
Semiempirical hybrid density functional with perturbative second-order correlation.The Journal of chemical physics, 124 3
D. Langreth, J. Perdew (1980)
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that worksPhysical Review B, 21
J. Slater, W. Meggers (1960)
Quantum Theory of Atomic Structure
A. Becke (1997)
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionalsJournal of Chemical Physics, 107
M. Levy (1991)
Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole.Physical review. A, Atomic, molecular, and optical physics, 43 9
E. Clementi, Jean-Marc André, M. André, D. Klint, D. Hahn (1969)
Study of the electronic structure of molecules. XActa Physica Academiae Scientiarum Hungaricae, 27
J. Gräfenstein, D. Cremer (2000)
The combination of density functional theory with multi-configuration methods - CAS-DFTChemical Physics Letters, 316
J. Ángyán, I. Gerber, A. Savin, J. Toulouse (2005)
van der Waals forces in density functional theory: Perturbational long-range electron-interaction correctionsPhysical Review A, 72
Qin Wu, Weitao Yang (2002)
Empirical correction to density functional theory for van der Waals interactionsJournal of Chemical Physics, 116
A. Grüneis, M. Marsman, J. Harl, Laurids Schimka, G. Kresse (2009)
Making the random phase approximation to electronic correlation accurate.The Journal of chemical physics, 131 15
A. Becke (1993)
Density-functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics, 98
R. Feynman (1939)
Forces in MoleculesPhysical Review, 56
Igor Zhang, Xin Xu (2011)
Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactionsInternational Reviews in Physical Chemistry, 30
M. Levy (1979)
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem.Proceedings of the National Academy of Sciences of the United States of America, 76 12
Igor Zhang, Xin Xu (2012)
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.Physical chemistry chemical physics : PCCP, 14 36
Ying Zhang, Xin Xu, W. Goddard (2009)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kineticsProceedings of the National Academy of Sciences, 106
G. Lie, E. Clementi (1974)
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree‐Fock density and its application to the hydrides of the second row atomsJournal of Chemical Physics, 60
P. Mori-Sánchez, Qin Wu, Weitao Yang (2005)
Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.The Journal of chemical physics, 123 6
M. Levy, J. Perdew (1985)
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms.Physical review. A, General physics, 32 4
M. Levy (1989)
Density Functional Theory
Igor Zhang, Xin Xu, Yousung Jung, W. Goddard (2011)
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatzProceedings of the National Academy of Sciences, 108
A. Görling, M. Levy (1994)
Exact Kohn-Sham scheme based on perturbation theory.Physical review. A, Atomic, molecular, and optical physics, 50 1
J. Harris, R. Jones (1974)
The surface energy of a bounded electron gasJournal of Physics F: Metal Physics, 4
A. Becke (1993)
A New Mixing of Hartree-Fock and Local Density-Functional TheoriesJournal of Chemical Physics, 98
A. Becke (1988)
Density-functional exchange-energy approximation with correct asymptotic behavior.Physical review. A, General physics, 38 6
S. Grimme (2006)
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correctionJournal of Computational Chemistry, 27
F. Furche (2001)
Molecular tests of the random phase approximation to the exchange-correlation energy functionalPhysical Review B, 64
F. Furche, J. Perdew (2006)
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry.The Journal of chemical physics, 124 4
M. Levy, J. Perdew (1993)
Tight bound and convexity constraint on the exchange-correlation-energy functional in the low-density limit, and other formal tests of generalized-gradient approximations.Physical review. B, Condensed matter, 48 16
Igor Zhang, Xin Xu (2012)
Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis.Chemphyschem : a European journal of chemical physics and physical chemistry, 13 6
S. Grimme (2006)
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory.Angewandte Chemie, 45 27
D. Graham, A. Menon, L. Goerigk, S. Grimme, L. Radom (2009)
Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory.The journal of physical chemistry. A, 113 36
Tobias Benighaus, R. Distasio, R. Lochan, Jeng-Da Chai, M. Head‐Gordon (2008)
Semiempirical double-hybrid density functional with improved description of long-range correlation.The journal of physical chemistry. A, 112 12
M. Casida (1995)
Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange-correlation potential.Physical review. A, Atomic, molecular, and optical physics, 51 3
Chengteh Lee, Weitao Yang, R. Parr (1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical review. B, Condensed matter, 37 2
Igor Zhang, N. Su, É. Brémond, C. Adamo, Xin Xu (2012)
Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0.The Journal of chemical physics, 136 17
A. Becke (1996)
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixingJournal of Chemical Physics, 104
Zhang Ying (2011)
A new generation density functional towards chemical accuracy
K. Sharkas, A. Savin, Hans Jensen, J. Toulouse (2012)
A multiconfigurational hybrid density-functional theory.The Journal of chemical physics, 137 4
D. Langreth, J. Perdew (1977)
Exchange-correlation energy of a metallic surface: Wave-vector analysisPhysical Review B, 15
Jeng-Da Chai, M. Head‐Gordon (2009)
Long-range corrected double-hybrid density functionals.The Journal of chemical physics, 131 17
J. Klimeš, A. Michaelides (2012)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.The Journal of chemical physics, 137 12
L. Curtiss, K. Raghavachari, G. Trucks, J. Pople (1991)
Gaussian-2 theory for molecular energies of first- and second-row compoundsJournal of Chemical Physics, 94
D. Langreth, J. Perdew (1975)
The exchange-correlation energy of a metallic surfaceSolid State Communications, 17
A. Rajagopal, J. Callaway (1973)
Inhomogeneous Electron GasPhysical Review B, 7
L. Curtiss, P. Redfern, K. Raghavachari, V. Rassolov, J. Pople (1999)
Gaussian-3 theory using reduced Mo/ller-Plesset orderJournal of Chemical Physics, 110
[Doubly hybrid density functionals (DHDFs) present a new generation of density functionals, which not only enfold a nonlocal orbital-dependent component (i.e., the Hartree-Fock-like exchange) in the exchange part, but also incorporate the information of unoccupied orbitals (i.e., the second-order perturbative correlation) in the correlation part. Different types of DHDFs have been proposed according to different philosophies. They could be empirical as multicoefficient methods to allow the mixing of wavefunction-based methods with the hybrid density functional methods in order to achieve a good compromise of accuracy, cost, and ease of use for practical calculations, or they have their roots in multideterminant extension of the Kohn-Sham scheme or Görling–Levy’s coupling-constant perturbative theory. In this chapter, we first introduce a classification of the current DHDFs (Sect. 2.1). We then, in Sect. 2.2, discuss the Levy constrained search approach and adiabatic connection formalism, which provide a formal route that the exchange-correlation functional can be pursued. Finally, the underlying physics for the B2PLYP-type DHDFs and the XYG3-type DHDFs is explored in Sects. 2.3 and 2.4, respectively.]
Published: Nov 20, 2013
Keywords: Levy constrained search approach; Adiabatic connection formalism; Görling–Levy’s coupling-constant perturbative theory; MP2; Multi-coefficient method; Doubly hybrid density functional
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