☆ 4.2 Article

First steps towards achieving both ultranonlocality and a reliable description of electronic binding in a meta-generalized gradient approximation

PHYSICAL REVIEW RESEARCH (2022)

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

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

James W. Furness et al.

Summary: The study presents a meta-GGA exchange-correlation functional that balances constraints, numerical performance, and accuracy in describing energy densities. It also introduces a modified approach to improve numerical performance at the expense of some accuracy in the exchange term.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights

Moritz Bruetting et al.

Summary: This work explores the self-consistent implementation of a local range-separated hybrid and discusses different forms of the local range-separation function. Experimental results demonstrate that this approach is significantly better than common global range-separated hybrid functionals in terms of atomization energy, reaction barrier height, and total energy of atoms. Furthermore, promising results are obtained for equilibrium bond lengths, harmonic vibrational frequencies, and vertical ionization potentials, highlighting the potential and flexibility of this approach.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Opening band gaps of low-dimensional materials at the meta-GGA level of density functional approximations

Bimal Neupane et al.

Summary: The study focuses on the description of quasiparticle band structures, indicating that the TASK meta-GGA density functional shows great potential for band gap prediction, particularly in two-dimensional materials and one-dimensional nanoribbons. After testing in materials of different dimensions, the modified mTASK significantly improves the band gaps and band structures of two-dimensional and one-dimensional systems.

PHYSICAL REVIEW MATERIALS (2021)

添加到收藏夹

Article Chemistry, Physical

Self-Consistent Implementation of Hybrid Functionals with Local Range Separation

Sascha Klawohn et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Pedro Borlido et al.

NPJ COMPUTATIONAL MATERIALS (2020)

添加到收藏夹

Article Chemistry, Physical

Molecular excitations from meta-generalized gradient approximations in the Kohn-Sham scheme

Fabian Hofmann et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Accurate and Numerically Efficient r(2)SCAN Meta-Generalized Gradient Approximation

James W. Furness et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Models and corrections: Range separation for electronic interaction-Lessons from density functional theory

Andreas Savin

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Regularized SCAN functional

Albert P. Bartok et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Exploring local range separation: The role of spin scaling and one-electron self-interaction

Thilo Aschebrock et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Enhancing the efficiency of density functionals with an improved iso-orbital indicator

James W. Furness et al.

PHYSICAL REVIEW B (2019)

添加到收藏夹

Article Chemistry, Physical

Simple Modifications of the SCAN Meta-Generalized Gradient Approximation Functional

Pal D. Mezei et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Challenges for semilocal density functionals with asymptotically nonvanishing potentials

Thilo Aschebrock et al.

PHYSICAL REVIEW B (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Orbital nodal surfaces: Topological challenges for density functionals

Thilo Aschebrock et al.

PHYSICAL REVIEW B (2017)

添加到收藏夹

Review Chemistry, Physical

Kinetic-energy-density dependent semilocal exchange-correlation functionals

Fabio Della Sala et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)

添加到收藏夹

Article Engineering, Chemical

Why Density Functionals Should Not Be Judged Primarily by Atomization Energies

John P. Perdew et al.

PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING (2016)

添加到收藏夹

Article Chemistry, Physical

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals

Haoyu S. Yu et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

添加到收藏夹

Article Chemistry, Physical

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao et al.

MOLECULAR PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory

F. G. Eich et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

A self-interaction-free local hybrid functional: Accurate binding energies vis-a-vis accurate ionization potentials from Kohn-Sham eigenvalues

Tobias Schmidt et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning

Thiago B. de Queiroz et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Review Multidisciplinary Sciences

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

Roberto Peverati et al.

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)

添加到收藏夹

Article Optics

Electronic excitations and the Becke-Johnson potential: The need for and the problem of transforming model potentials to functional derivatives

Andreas Karolewski et al.

PHYSICAL REVIEW A (2013)

添加到收藏夹

Article Physics, Multidisciplinary

Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory

R. Armiento et al.

PHYSICAL REVIEW LETTERS (2013)

添加到收藏夹

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Leeor Kronik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

添加到收藏夹

Article Chemistry, Physical

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

Roberto Peverati et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Materials Science, Multidisciplinary

Construction of an optimal GGA functional for molecules and solids

Philipp Haas et al.

PHYSICAL REVIEW B (2011)

添加到收藏夹

Article Chemistry, Physical

Fully Numerical All-Electron Solutions of the Optimized Effective Potential Equation for Diatomic Molecules

Adi Makmal et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Chemistry, Physical

Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths

Alex P. Gaiduk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Chemistry, Physical

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

A. Karolewski et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Review Chemistry, Physical

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

Jingjing Zheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

添加到收藏夹

Article Materials Science, Multidisciplinary

Insight into the performance of GGA functionals for solid-state calculations

Philipp Haas et al.

PHYSICAL REVIEW B (2009)

添加到收藏夹

Article Physics, Multidisciplinary

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

添加到收藏夹

Article Chemistry, Physical

Hybrid functionals with local range separation

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound

Yan Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Systematic optimization of long-range corrected hybrid density functionals

Jeng-Da Chai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Optics

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

John P. Perdew et al.

PHYSICAL REVIEW A (2008)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional

R. Armiento et al.

PHYSICAL REVIEW B (2008)

添加到收藏夹

Review Physics, Multidisciplinary

Orbital-dependent density functionals: Theory and applications

Stephan Kummel et al.

REVIEWS OF MODERN PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

A simple effective potential for exchange

Axel D. Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Correction Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003)

Jochen Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

From local hybrid functionals to localized local hybrid potentials: Formalism and thermochemical tests

Alexei V. Arbuznikov et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Assessment of a Coulomb-attenuated exchange-correlation energy functional

MJG Peach et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Physics, Multidisciplinary

Density functional theory with correct long-range asymptotic behavior

R Baer et al.

PHYSICAL REVIEW LETTERS (2005)

添加到收藏夹

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

添加到收藏夹

Article Chemistry, Physical

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory

DJ Tozer

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Physics, Multidisciplinary

Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids

JM Tao et al.

PHYSICAL REVIEW LETTERS (2003)

添加到收藏夹

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Two avenues to self-interaction correction within Kohn-Sham theory:: unitary invariance is the shortcut

S Kümmel et al.

MOLECULAR PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Local hybrid functionals

J Jaramillo et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

Accurate polymer polarizabilities with exact exchange density-functional theory

P Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Review Chemistry, Multidisciplinary

Chemistry with ADF

G te Velde et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.