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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.

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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.

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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.

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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.

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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.

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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.

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Exchange Correlation Functionals Gga Functionals Geometric Functionals Additive Functionals Integral Functionals Wiener Functionals Correlation Functionals Range Separated Functionals Energy Functionals Cost Functionals Type Functionals Dsd Functionals Hybrid Functionals Dft Functionals Quadratic Functionals Convex Functionals Lyapunov Krasovskii Functionals Regularisation Functionals Lyapunov Functionals Non Autonomous Functionals Minkowski Functionals Density Functionals Linear Functionals Perelmans Functionals Explore More

Meta Gga Functionals

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Feb 02, 2023

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]