Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method

Blöchl, Peter E.; Kaestner, Johannes; Foerst, Clemens J.

doi:10.1007/1-4020-3286-2_7

Cited by 5 publications

(1 citation statement)

References 14 publications

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“…Para solucionar el inconveniente se han desarrollado varias aproximaciones que pueden clasificarse en dos grandes grupos: los pseudopotenciales y las ondas aumentadas [57]. El método PAW [58], que se deriva de la aproximación de ondas aumentadas, usa ideas del método de pseudopotenciales.…”

Section: Pseudopotenciales Y El Método Pawunclassified

Estudio teórico de materiales tipo hidrotalcita Mg/Al-X (X=OH-, Cl-)

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Section: Pseudopotenciales Y El Método Pawunclassified

Estudio teórico de materiales tipo hidrotalcita Mg/Al-X (X=OH-, Cl-)

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Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin

et al. 2021

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Understanding the structural origins of diverse mechanical behaviors of organic crystals is critical for designing functional materials for a number of technological applications. To facilitate this effort, we have examined the mechanical behaviors of two polymorphs of a structurally rigid molecule, coumarin. Surprisingly, form I crystals are highly elastic while form II crystals are two-dimensional (2D) plastic and twistable. The strikingly different mechanical behaviors corroborate with the respective prevailing structural mechanisms, i.e., the high elasticity is enabled by an interlocked layer structure with nearly isotropic dispersive interactions, while permanent twisting requires two orthogonal slip planes. Since molecular conformation does not vary, the strikingly different mechanical behaviors prove that molecular flexibility is not a prerequisite for crystals to exhibit mechanical flexibility. Instead, the differences in coumarin molecular packing and correspondingly different molecular interactions underlie the distinct mechanical behaviors of the two forms, which are systematically probed through crystal bending and nanoindentation, micro-Raman spectroscopy, and energy framework analysis.

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Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature

Xiong

Sugiura

Yanai

2020

J. Chem. Theory Comput.

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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., J. Chem. Theory Comput. 2017, 13, 3236–3249). The potentially high usability of the GTF-based PAW method, referred to as GTF-PAW, was previously shown, while its implementation was limited to the local density approximation (LDA). Here, we present a development of two technical extensions in this method toward practical DFT calculations. The GTF-PAW-based formulation and implementation to raise the level of the functional treatment to the generalized gradient approximation (GGA) is presented for improving reliability. In addition, we attempt to use the uniform mesh grid for DFT’s quadrature in place of the conventional Becke grid, which was previously used. With the test calculations performed on illustrative molecules, it is confirmed that the conventional approach to implement GGA within GTF basis code can be straightforwardly integrated into the GTF-PAW method, allowing for the numerically stable treatment of the gradients of density. It is demonstrated that the uniform mesh grid can be used as an efficient numerical quadrature approach, which may be advantageous for handling larger systems.

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Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method

Cited by 5 publications

References 14 publications

Estudio teórico de materiales tipo hidrotalcita Mg/Al-X (X=OH-, Cl-)

Estudio teórico de materiales tipo hidrotalcita Mg/Al-X (X=OH-, Cl-)

Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin

Projector Augmented Wave Method with Gauss-Type Atomic Orbital Basis: Implementation of the Generalized Gradient Approximation and Mesh Grid Quadrature

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