Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature
| Autor: | Akira Sugiura, Takeshi Yanai, Xiao-Gen Xiong |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics Mesh grid Mathematical analysis Gauss ComputingMethodologies_IMAGEPROCESSINGANDCOMPUTERVISION 01 natural sciences Computer Science Applications law.invention Condensed Matter::Materials Science Generalized gradient Atomic orbital Projector law 0103 physical sciences Physics::Atomic and Molecular Clusters Projector augmented wave method Density functional theory Physical and Theoretical Chemistry Smoothing ComputingMethodologies_COMPUTERGRAPHICS |
| Zdroj: | Journal of Chemical Theory and Computation. 16:4883-4898 |
| ISSN: | 1549-9626 1549-9618 |
| Popis: | The projector augmented wave (PAW) method is a powerful numerical algorithm that serves as a backend, enabling efficient density functional theory (DFT) calculations through the smoothing of valence electronic descriptions. Although it is mainly used in conjunction with plane-wave basis for solid-state systems, its generality permits the combination with other types of basis functions. In the previous study, we proposed a scheme to incorporate the PAW method into the conventional quantum chemical DFT implementation based on Gauss-type function (GTF) basis (Xiong et al. |
| Databáze: | OpenAIRE |
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