☆ 4.7 Article

A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

JOURNAL OF CHEMICAL PHYSICS (2023)

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。

Article Chemistry, Physical

Density-functional theory vs density-functional fits

Axel D. Becke

Summary: Kohn-Sham density-functional theory has evolved significantly over the past few decades, from simple models free of empirical parameters to heavily fit density functionals with dozens of empirical parameters. This trend has led to a loss of physical modeling based on theory.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Density-functional theory vs density-functional fits: The best of both

Axel D. Becke

Summary: In this paper, two Kohn-Sham density functionals based on physical modeling and theory were compared with the best density-functional power series fits in the literature. The results showed that by adding power-series terms, the performance of the functionals can be further improved, and the new functional B22plus achieved the lowest error yet reported for a hybrid Kohn-Sham density functional in terms of general main group thermochemistry, kinetics, and noncovalent interactions.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database

Nisha Mehta et al.

Summary: Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching composite wavefunction approaches such as G4 theory. By introducing F12 explicit correlation, basis set convergence of DHDFs can be greatly accelerated. The study shows that F12 significantly accelerates the basis set convergence of DHDFs, making them closer to the basis set limit in large and chemically diverse systems.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model

Igor Ying Zhang et al.

Summary: This study investigates the limits of XYG3-type doubly hybrid approximations using the B3LYP reference orbitals, without resorting to any long-range correction scheme, for a balanced description of covalent and noncovalent interactions. The results demonstrate that the xDH@B3LYP model can achieve accuracy and robustness comparable to or even better than expensive composite methods in wave function theory, shedding new light on the development of DHAs.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Exploring Avenues beyond Revised DSD Functionals: I. Range Separation, with xDSD as a Special Case

Golokesh Santra et al.

Summary: The study investigated the use of range separation for improving the revDSD minimally empirical double hybrid functionals, with xDSD(n)-PBEP86-D4 showing marginal improvements in WTMAD2. Range separation was found to offer only slight enhancements in the GMTKN55 benchmark suite.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems?

Dihua Wu et al.

Summary: Noncovalent intermolecular interactions are important in research, and understanding how well approximate density functionals describe these interactions is vital. Previous research focused on small to moderate-sized molecules, but recent benchmarks allow for accurate computation of large molecular systems. Among 21 tested methods, PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15 are found to be the most accurate in predicting binding energies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Surprisingly Good Performance of XYG3 Family Functionals Using a Scaled KS-MP3 Correlation

Golokesh Santra et al.

Summary: By incorporating the GLPT3 term E-3 into the XYG7 form for a double hybrid, the evaluation error for the GMTKN55 benchmark is significantly reduced to an unprecedented level, competing well with more expensive composite wave function ab initio methods in terms of accuracy. Additionally, the study shows that certain corrections and functionals may not provide additional benefits in this framework.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Empirical Double-Hybrid Density Functional Theory: A 'Third Way' in Between WFT and DFT

Jan M. L. Martin et al.

ISRAEL JOURNAL OF CHEMISTRY (2020)

添加到收藏夹

Article Chemistry, Physical

Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Golokesh Santra et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Chemistry, Physical

Survival of the most transferable at the top of Jacob's ladder: Defining and testing the ωB97M(2) double hybrid density functional

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

Asim Najibi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Review Chemistry, Physical

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Narbe Mardirossian et al.

MOLECULAR PHYSICS (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

Eric Bremond et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

添加到收藏夹

Article Chemistry, Physical

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Narbe Mardirossian et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

添加到收藏夹

Review Chemistry, Multidisciplinary

Double-hybrid density functionals

Lars Goerigk et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

添加到收藏夹

Article Chemistry, Physical

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

Lars Goerigk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

添加到收藏夹

Article Chemistry, Physical

Property-optimized Gaussian basis sets for molecular response calculations

Dmitrij Rappoport et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

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

Lars Goerigk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

添加到收藏夹

Article Multidisciplinary Sciences

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Ying Zhang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

添加到收藏夹

Article Chemistry, Physical

Exchange-hole dipole moment and the dispersion interaction revisited

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections

ER Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients

AD Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

A density-functional model of the dispersion interaction

AD Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions

RC Lochan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Physical

Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

添加到收藏夹

Article Chemistry, Physical

A real-space model of nondynamical correlation

AD Becke

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.