Exchange-Correlation Functionals: GGA vs. Meta-GGA - Maple Application Center
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Exchange-Correlation Functionals: GGA vs. Meta-GGA

: Teffanie Goh
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Density Functional Theory (DFT) is a widely used electronic structure method due to its balance between computational efficiency and reasonable accuracy. One of the many important choices a user must make when utilizing DFT is that of an appropriate exchange-correlation functional for the system being studied. In this worksheet we will explore the theory underlying two groups of functionals: Generalized Gradient Approximation (GGA) and Meta-Generalized Gradient Approximation (meta-GGA). We will then use two different examples to demonstrate how these functionals perform relative to each other. This worksheet uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 17, 2021
Created In: Maple 2020
Language: English

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