☆ 4.7 Article

Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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

Understanding Density-Driven Errors for Reaction Barrier Heights

Aaron D. Kaplan et al.

Summary: This study compares the accuracy between Hartree-Fock (HF) density and self-consistent density functional approximations (DFA), and finds that HF-DFT performs well for barrier heights but also notes the second-order density errors in a large dataset.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

添加到收藏夹

Article Multidisciplinary Sciences

Extending density functional theory with near chemical accuracy beyond pure water

Suhwan Song et al.

Summary: DFT simulations are often inaccurate for modeling aqueous systems, but a new method called HF-r(2)SCAN-DC4 has been developed to provide near chemical accuracy in electronic structure information for both pure water and dissolved molecules. The method overcomes the limitations of previous approaches by incorporating density correction and captures noncovalent interactions in biomolecules, making it suitable for simulations of solutions.

NATURE COMMUNICATIONS (2023)

添加到收藏夹

Article Physics, Mathematical

Seven useful questions in density functional theory

Steven Crisostomo et al.

Summary: The article explores a range of unsolved problems in density functional theory and highlights the potential usefulness of mathematicians in solving them. It provides background information and context for different problems and explains how resolving these problems would benefit those using density functional theory for computations. Topics covered include the magnitude of kinetic energy in Hartree-Fock calculations, the shape of adiabatic connection curves, the use of constrained search with input densities, densities of states, semiclassical expansion of energies, the tightness of Lieb-Oxford bounds, and the accuracy assessment of approximate densities.

LETTERS IN MATHEMATICAL PHYSICS (2023)

添加到收藏夹

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

Density-Corrected DFT Explained: Questions and Answers

Suhwan Song et al.

Summary: HF-DFT is a common method for evaluating approximate density functionals, while DC-DFT is a theoretical framework for identifying failures of density functional approximations. Research on HF-DFT has found that in certain cases, using HF densities instead of self-consistent densities can provide more accurate and consistent energy results. A recent study reanalyzed HF-DFT and showed that DC(HF)-DFT substantially improves DFT results when SC densities are flawed.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Improving Results by Improving Densities: Density-Corrected Density Functional Theory

Eunji Sim et al.

Summary: Density functional theory (DFT) has been widely used in the fields of chemistry and materials science, providing useful accuracy by approximating the unknown exchange-correlation energy. Density-corrected DFT studies the relative contributions to total energy error and can significantly improve performance in certain cases.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Multidisciplinary Sciences

The role of references and the elusive nature of the chemical bond

Angel Martin Pendas et al.

Summary: Chemical bonding theory is crucial to chemistry, but existing models have internal and external reference biases that need further exploration. Real space analyses are advocated as reference-less methods, where delocalisation serves as the ultimate root of bonding.

NATURE COMMUNICATIONS (2022)

添加到收藏夹

Article Chemistry, Physical

Can the Hartree-Fock kinetic energy exceed the exact kinetic energy?

S. Crisostomo et al.

Summary: The Hartree-Fock approximation, a key tool in quantum-chemical calculations, has not been proven to have kinetic energy lower than the exact kinetic energy. By deriving a general expression and conducting precise calculations, this study provides evidence supporting the conjecture under certain conditions.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Density Sensitivity of Empirical Functionals

Suhwan Song et al.

Summary: Fitting parameters in approximate density functionals often leads to errors from self-consistent densities and energy functionals being conflated. However, using density-corrected DFT can separate these errors. In some cases, using Hartree-Fock densities instead of self-consistent densities can provide more accurate results at no additional cost.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units

Joerg Kussmann et al.

Summary: An efficient method utilizing GPU for evaluating Coulomb potential matrices and exchange-correlation terms in density functional calculations is proposed, showing high performance and scalability. The approach is based on the J-engine algorithm, allowing for further optimizations and significant improvements over CPU-based methods. Evaluating the exchange-correlation potential on CPUs has become a bottleneck, highlighting the need for GPU-based solutions for improved computational efficiency.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

Golokesh Santra et al.

Summary: The performance of HF-DFT relative to self-consistent DFT under different XC functionals has been studied. HF-DFT is highly beneficial for subsets dominated by dynamical correlation, particularly at low HF exchange percentages. However, in subsets with significant nondynamical correlation, HF-DFT may do more harm than good.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Explaining and Fixing DFT Failures for Torsional Barriers

Seungsoo Nam et al.

Summary: The majority of torsional barriers can be accurately predicted by standard semilocal functionals, but some outliers, particularly in the Y=C-X group, exhibit larger errors due to delocalization errors caused by hyperconjugation. Using HF densities can improve the accuracy of calculations for these problematic cases, with HF-DFT showing better performance for long-chain conjugated molecules compared to exchange-enhanced functionals. HF-PBE0 is suggested to have the best overall performance in this study.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism

Saswata Dasgupta et al.

Summary: Existing density functionals do not accurately describe water properties across the entire phase diagram. The authors introduce a data-driven many-body potential energy function, MB-SCAN(DC), which reproduces the energetics of gas-phase water clusters and predicts properties of liquid water accurately. This new approach demonstrates the first DFT-based model that correctly describes water properties from gas to liquid phase.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Physical

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Eleftherios Lambros et al.

Summary: A general framework for developing data-driven many-body potential energy functions representing interactions between small molecules has been proposed. Demonstrated using water, all MB-QM PEFs were shown to maintain the same accuracy as corresponding ab initio calculations by systematically analyzing individual MB contributions to interaction energies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

On the Use of Normalized Metrics for Density Sensitivity Analysis in DFT

Carlos Martin-Fernandez et al.

Summary: The study discusses the relationship between errors in density functional theory and errors in self-consistent densities obtained from different density functional approximations, as well as how to measure and evaluate density sensitivity. Two widely applicable metrics for any density functional approximation are reported, along with how they can be used to classify chemical systems based on their sensitivity to small variations in density.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units

Henryk Laqua et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Measuring Density-Driven Errors Using Kohn-Sham Inversion

Seungsoo Nam et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

Density Functional Analysis: The Theory of Density-Corrected DFT

Stefan Vuckovic et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

添加到收藏夹

Article Chemistry, Physical

Halogen and Chalcogen Binding Dominated by Density-Driven Errors

Yeil Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Chemistry, Physical

Kinetic-energy-based error quantification in Kohn-Sham density functional theory

Mohammad Mostafanejad et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations

Chen Li et al.

NATIONAL SCIENCE REVIEW (2018)

添加到收藏夹

Article Chemistry, Physical

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

Suhwan Song et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Energy vs. density on paths toward more exact density functionals

Kasper P. Kepp

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Pervasive Delocalisation Error Causes Spurious Proton Transfer in Organic Acid-Base Co-Crystals

Luc M. LeBlanc et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

添加到收藏夹

Article Chemistry, Physical

An improved molecular partitioning scheme for numerical quadratures in density functional theory

Henryk Laqua et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Quantifying Density Errors in DFT

Eunji Sim et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

添加到收藏夹

Article Chemistry, Physical

Conceptual Problem with Calculating Electron Densities in Finite Basis Density Functional Theory

Istvan Mayer et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

What Makes a Density Functional Approximation Good? Insights from the Left Fukui Function

Tim Gould

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Hybrid CPU/GPU Integral Engine for Strong-Scaling Ab Initio Methods

Joerg Kussmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

Pal D. Mezei et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

Kurt R. Brorsen et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

添加到收藏夹

Article Chemistry, Physical

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Lars Goerigk et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Response to Comment on Density functional theory is straying from the path toward the exact functional

Michael G. Medvedev et al.

SCIENCE (2017)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

A conundrum for density functional theory

Sharon Hammes-Schiffer

SCIENCE (2017)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Comment on Density functional theory is straying from the path toward the exact functional

Kasper P. Kepp

SCIENCE (2017)

添加到收藏夹

Article Multidisciplinary Sciences

Density functional theory is straying from the path toward the exact functional

Michael G. Medvedev et al.

SCIENCE (2017)

添加到收藏夹

Article Chemistry, Physical

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Daniel G. A. Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction

J. G. Brandenburg et al.

PHYSICAL REVIEW B (2016)

添加到收藏夹

Article Chemistry, Physical

Size-dependent error of the density functional theory ionization potential in vacuum and solution

Xochitl A. Sosa Vazquez et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Preselective Screening for Linear-Scaling Exact Exchange-Gradient Calculations for Graphics Processing Units and General Strong-Scaling Massively Parallel Calculations

Joerg Kussmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

添加到收藏夹

Article Chemistry, Physical

Improved DFT Potential Energy Surfaces via Improved Densities

Min-Cheol Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Local Scaling Correction for Reducing Delocalization Error in Density Functional Approximations

Chen Li 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

Dramatic changes in electronic structure revealed by fractionally charged nuclei

Aron J. Cohen et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Ions in solution: Density corrected density functional theory (DC-DFT)

Min-Cheol Kim et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of De localization Error

A. Otero-de-la-Roza et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Physical

Extreme density-driven delocalization error for a model solvated-electron system

Erin R. Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

Joerg Kussmann et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Incremental CCSD(T)(F12*)|IMP2: A Black Box Method To Obtain Highly Accurate Reaction Energies

Joachim Friedrich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Physical

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

Antonio Bauza et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Physics, Multidisciplinary

Understanding and Reducing Errors in Density Functional Calculations

Min-Cheol Kim et al.

PHYSICAL REVIEW LETTERS (2013)

添加到收藏夹

Article Chemistry, Physical

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states

Prakash Verma et al.

CHEMICAL PHYSICS LETTERS (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Challenges for Density Functional Theory

Aron J. Cohen et al.

CHEMICAL REVIEWS (2012)

添加到收藏夹

Article Chemistry, Physical

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

Weitao Yang et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

Michael S. Marshall et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

Communication: Avoiding unbound anions in density functional calculations

Min-Cheol Kim et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

Brian P. Prascher et al.

THEORETICAL CHEMISTRY ACCOUNTS (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 consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme 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 Chemistry, Physical

Accuracy of Electron Affinities of Atoms in Approximate Density Functional Theory

Donghyung Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

添加到收藏夹

Article Chemistry, Physical

Finding electron affinities with approximate density functionals

Donghyung Lee et al.

MOLECULAR PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies

Juan I. Rodriguez et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Chemistry, Physical

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

Benjamin G. Janesko et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Chemistry, Physical

Delocalization errors in density functionals and implications for main-group thermochemistry

Erin R. Johnson et al.

JOURNAL OF CHEMICAL PHYSICS (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

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

添加到收藏夹

Article Chemistry, Physical

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 functionals

Yan Zhao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2008)

添加到收藏夹

Article Chemistry, Physical

Development of exchange-correlation functionals with minimal many-electron self-interaction error

Aron J. Cohen et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Tests of functionals for systems with fractional electron number

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+

Adrienn Ruzsinszky et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

添加到收藏夹

Article Chemistry, Physical

Many-electron self-interaction error in approximate density functionals

Paula Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals

Adrienn Ruzsinszky et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Review Chemistry, Physical

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

添加到收藏夹

Article Chemistry, Physical

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

P Jurecka et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

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

Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Article Chemistry, Physical

A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.