Numerical atomic orbitals for linear-scaling calculations
By J. Junquera, O. Paz, D. Sánchez-Portal, E. Artacho. 2001
920 citations recorded by the source corpus.
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as needed for linear-scaling calculations, several schemes have been tried. The best performance is obtained for the basis sets generated according to a new scheme presented here, a flexibilization of previous proposals. Strict localization is maintained while ensuring the continuity of the basis-function derivative at the cutoff radius. The basis sets are tested versus converged plane-wave calculations on a significant variety of systems, including covalent, ionic, and metallic. Satisfactory convergence is obtained for reasonably small basis sizes, with a clear improvement over previous schemes. The transferability of the obtained basis sets is tested in several cases and it is found to be satisfactory as well.
Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/7141034feb47b91ec39f6a023c22b20b4fea080f
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In Atomic and Molecular Physics, and Optics
- Volker Blum
- Matthias Scheffler
- Ville Havu
- Paula Havu
- Alexandre Tkatchenko
- O. A. von Lilienfeld
- Robert M. Hanson
In Materials Chemistry
Citations in the corpus
- Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions (2009, methodology): “By using explicit confining potentials in their construction [6,7,9–13], NAOs give a natural platform to make the grid based operations scale O(N) by properly localizing all basis functions.”