Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
about
Range separation and local hybridization in density functional theoryAnalytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.A simple but fully nonlocal correction to the random phase approximation.Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximationsChemical shift tensors: theory and application to molecular structural problems.Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.A computationally efficient double hybrid density functional based on the random phase approximation.Exchange functionals based on finite uniform electron gases.Structural isomerism in gold nanoparticles revealed by X-ray crystallography. [Corrected].Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kineticsDensity functional theory simulations of complex hydride and carbon-based hydrogen storage materials.Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space MethodsInvestigating inclusion complexes using quantum chemical methods.Computational approaches to the chemical conversion of carbon dioxide.Applications of density functional theory to iron-containing molecules of bioinorganic interest.Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models.Time-dependent density functional theory: past, present, and future.Design of exchange-correlation functionals through the correlation factor approach.Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.Long-range interactions from the many-pair expansion: A different avenue to dispersion in DFT.How close are the Slater and Becke-Roussel potentials in solids?Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.The expanding universe of thiolated gold nanoclusters and beyond.QM/MM study on the light emitters of aequorin chemiluminescence, bioluminescence, and fluorescence: a general understanding of the bioluminescence of several marine organisms.Image states at the interface with a dipolar organic semiconductor.Coupled-cluster reaction barriers of HO2+H2O+O3: An application of the coupled-cluster//Kohn-Sham density functional theory model chemistry.Extension of the KLI approximation toward the exact optimized effective potential.Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using Gaussian09.First-principles modeling of C60-Cr-graphene nanostructures for supporting metal clusters.Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.Electronic structure of copper phthalocyanine: a comparative density functional theory study.On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.mBEEF: an accurate semi-local Bayesian error estimation density functional.Spin projection with double hybrid density functional theory.ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy.In search of the best DFT functional for dealing with organic anionic species.Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.
P2860
Q28829199-68866353-58DA-401F-812E-1A922AAF862AQ31108185-E5501DBE-6355-4DC9-8254-5EB947F8E3BDQ33853133-468459C7-984B-4396-BEFE-E8F7E6D50EB0Q34516343-9627AE40-D123-404D-8BA4-8221BEC7DDF7Q34678019-8C5A9590-ABAA-4BAC-857C-730AA293B673Q35639966-8DB2DD49-8042-4C3D-837E-7CD654C84F91Q35740507-7C2FE97D-3756-4D55-9C87-FAEC0AC2FF67Q35875798-167F6F4B-990F-4424-ACFF-2BCC0FD4FE44Q36318759-C1ED8AE6-AEE2-43EB-9EDF-3FFF4E2DFF53Q36341563-FCC4023C-5695-4A17-BF8D-F715286CB1A8Q37146921-2A01F800-4147-4BB8-BAE0-CD8C278EB341Q37352709-F3E65D50-A831-4F76-8164-F0FA4BBA2176Q37435564-0B1035ED-86A1-4844-81BF-1D2302EB72F4Q37979151-4D73E080-DCAC-4B12-9CF3-5C219274CA1AQ38110254-ED77E7FD-A3EA-49B9-A61B-01B9B8455F85Q38210222-96237C6E-038F-4795-A0FE-3E6155650B6FQ39716174-96EAEC32-4FD3-4176-B739-08D0BEF82F7CQ39917513-C1AF1332-14D8-4D58-A998-871B239B33A4Q40394359-CED54052-13F2-4B66-8FE5-5F8ED8C54648Q40426028-B60A5E4D-A27C-4E6F-B6B0-D20727DBB418Q40964671-085C68EB-927C-44C0-93B3-F9DD265254FBQ41361279-48EC4E74-1080-4BCB-A493-784C386D9234Q41885126-0F3A17C9-DBF5-4108-B4C7-91A602F678B9Q42263940-0C573B44-BFCD-407E-956C-B6BD8298814DQ43522379-3A25F995-C102-4FD9-BCF4-1E36506611F6Q43799170-14F0E567-AFF3-4B78-900F-4422C301B254Q44171867-9604EAAD-16B8-4C44-87CB-D175750ECDBBQ44535212-AC8F5C39-F9BE-438E-B37B-13AFAA5CFB84Q44867759-7706AB92-3903-4DFB-90ED-39FCA73A5CB1Q44928524-05990B4C-9768-419C-AD0B-65EFBA322393Q44939409-A7D82F4A-F86E-4F20-99FB-9F185F9C2183Q45743416-238B3C4F-5012-43D1-92DB-92CACDCCCC1EQ45779199-7F7E1E11-65F1-4499-A4AE-81846B8D9159Q45991328-E5364A01-4C3D-49BB-85D1-280E4DBCCF6EQ45999656-61BA947C-5613-493F-9301-0ECBD02B9958Q46182360-968A0FE9-6CF8-4C5C-9E3E-B16F571FD3F6Q46281569-E92CC5BB-BF6D-4C68-B956-58010DE66C5AQ46357133-5955611D-36F0-4176-9E79-E24B52462829Q46401629-1B3A6B03-8E47-4351-AE38-2077C78E301EQ46549149-772E4B9D-8EF4-400F-B68C-C797279249EB
P2860
Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
description
2005 nî lūn-bûn
@nan
2005 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
Prescription for the design an ...... satisfaction with fewer fits.
@ast
Prescription for the design an ...... satisfaction with fewer fits.
@en
Prescription for the design an ...... satisfaction with fewer fits.
@nl
type
label
Prescription for the design an ...... satisfaction with fewer fits.
@ast
Prescription for the design an ...... satisfaction with fewer fits.
@en
Prescription for the design an ...... satisfaction with fewer fits.
@nl
prefLabel
Prescription for the design an ...... satisfaction with fewer fits.
@ast
Prescription for the design an ...... satisfaction with fewer fits.
@en
Prescription for the design an ...... satisfaction with fewer fits.
@nl
P2093
P2860
P356
P1476
Prescription for the design an ...... satisfaction with fewer fits.
@en
P2093
Adrienn Ruzsinszky
Gustavo E Scuseria
Jianmin Tao
John P Perdew
Viktor N Staroverov
P2860
P356
10.1063/1.1904565
P407
P577
2005-08-01T00:00:00Z