Localized atomic basis set in the projector augmented wave method

By A. H. Larsen, M. Vanin, J. Mortensen, Kristian Sommer Thygesen, Karsten Wedel Jacobsen. 2009

292 citations recorded by the source corpus.

We present an implementation of localized atomic-orbital basis sets in the projector augmented wave PAW formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid representation. The possibility to switch seamlessly between the two representations implies that simulations employing the local basis can be fine tuned at the end of the calculation by switching to the grid, thereby combining the strength of the two representations for optimal performance. The implementation is tested by calculating atomization energies and equilibrium bulk properties of a variety of molecules and solids, comparing to the grid results. Finally, it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching between the grid and basis representations.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/7734e278e92654ee86916f83d142d44f7bbde692

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In Atomic and Molecular Physics, and Optics

In Condensed Matter Physics

In Electrical and Electronic Engineering

Citations in the corpus

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method (2010, background): “A detailed description of GPAW’s LCAO implementation is available in [84].”