4.4 Article

Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation

Kristopher Brown et al.

Summary: By extending the generalized gradient approximation to density functionals depending on the electronic kinetic energy density, the predictive power of density functional theory for materials properties can be improved without increased computational complexity. The proposed empirical meta-GGA model is based on physical constraints and experimental data, resulting in improved surface and gas phase reaction energetics without sacrificing the accuracy of bulk property predictions.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Article Biochemical Research Methods

SciPy 1.0: fundamental algorithms for scientific computing in Python

Pauli Virtanen et al.

NATURE METHODS (2020)

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)

Article Chemistry, Physical

First principles study of graphene on metals with the SCAN and SCAN+rVV10 functionals

Stuart Shepard et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Stretched or noded orbital densities and self-interaction correction in density functional theory

Chandra Shahi et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Materials Science, Multidisciplinary

Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset

Shaama Mallikarjun Sharada et al.

PHYSICAL REVIEW B (2019)

Article Chemistry, Physical

Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces

Alejandro J. Garza et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Physics, Multidisciplinary

Performance of various density-functional approximations for cohesive properties of 64 bulk solids

Guo-Xu Zhang et al.

NEW JOURNAL OF PHYSICS (2018)

Article Computer Science, Software Engineering

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

Susi Lehtola et al.

SOFTWAREX (2018)

Article Chemistry, Physical

Validation of Density Functionals for Adsorption Energies on Transition Metal Surfaces

Kaining Duanmu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Physics, Multidisciplinary

Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites

Menno Bokdam et al.

PHYSICAL REVIEW LETTERS (2017)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

Gedanken densities and exact constraints in density functional theory

John P. Perdew et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

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)

Article Materials Science, Multidisciplinary

Nonlocal van der Waals density functional made simple and efficient

Riccardo Sabatini et al.

PHYSICAL REVIEW B (2013)

Article Operations Research & Management Science

Implementing the Nelder-Mead simplex algorithm with adaptive parameters

Fuchang Gao et al.

COMPUTATIONAL OPTIMIZATION AND APPLICATIONS (2012)

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

Jess Wellendorff et al.

PHYSICAL REVIEW B (2012)

Article Chemistry, Physical

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Jan Rezac et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Materials Science, Multidisciplinary

Graphene on Ni(111): Strong interaction and weak adsorption

F. Mittendorfer et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Physical

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Physics, Condensed Matter

Chemical accuracy for the van der Waals density functional

Jiri Klimes et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

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)

Article Physics, Multidisciplinary

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2009)

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

Article Materials Science, Multidisciplinary

Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model

AB Alchagirov et al.

PHYSICAL REVIEW B (2001)