On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE
出版年份 2020 全文链接
标题
On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of
SIE
and
NCE
作者
关键词
-
出版物
Wiley Interdisciplinary Reviews-Computational Molecular Science
Volume -, Issue -, Pages -
出版商
Wiley
发表日期
2020-06-23
DOI
10.1002/wcms.1490
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- 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
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started