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10.1021/acs.jpclett.1c00364

Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA), and similar results are obtained from local density and meta-GGA functionals.

Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied.

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10.1016/J.MOLSTRUC.2021.131120

The objective of the work was to check the accuracy provided by one hybrid functional (PBE0), and two meta-GGA functionals (TPSS and τHCTH) in reproducing the experimental maximum absorption wavelengths.

Excitation energies for anionic drugs predicted by PBE0, TPSS and τHCTH density functionals

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10.1039/d0cp03821k

Here, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties.

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals.

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10.3390/ijms22189792

Due to the presence of canonical H-bonds and noncanonical ones involving less electronegative atoms, such as sulfur and selenium, the influence on the energy barriers and reaction energy of the Minnesota hybrid meta-GGA functionals M06, M06-2X and M08HX, and the more recent range-separated hybrid functional wB97X were also considered.

The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study

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10.3390/CRYST11020120

Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example.

Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC

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10.1021/acs.jctc.1c00377

The PBE0 and HSE06 hybrid functionals are found to give more accurate results than the GGA and meta-GGA functionals, as would be expected, and for a low dopant concentration, 3.

Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene.

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What is/are Meta Gga Functionals?

Meta Gga Functionals - Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA), and similar results are obtained from local density and meta-GGA functionals. [1] The objective of the work was to check the accuracy provided by one hybrid functional (PBE0), and two meta-GGA functionals (TPSS and τHCTH) in reproducing the experimental maximum absorption wavelengths. [2] Here, we assess the performance of two DFT functionals designed specifically to describe surface interactions, RTPSS and RPBE, as well as two popular meta-GGA functionals, SCAN and B97M-rV, that have not been a priori optimized for better interfacial properties. [3] Due to the presence of canonical H-bonds and noncanonical ones involving less electronegative atoms, such as sulfur and selenium, the influence on the energy barriers and reaction energy of the Minnesota hybrid meta-GGA functionals M06, M06-2X and M08HX, and the more recent range-separated hybrid functional wB97X were also considered. [4] Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. [5] The PBE0 and HSE06 hybrid functionals are found to give more accurate results than the GGA and meta-GGA functionals, as would be expected, and for a low dopant concentration, 3. [6]