Multiresolution analysis for efficient, high precision all-electron density-functional calculations

Details Multiresolution analysis for efficient, high precision all-electron density-functional calculations Multiresolution analysis for efficient, high precision all-electron density-functional calculations

2001-07-23

arxiv.org/abs/cond-mat/0107469v2

Physics

Condensed Matter

Submitted to Physical Review B

Scientific paper

10.1103/PhysRevB.65.165106

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution analysis of all-electron calculations within density-functional theory can be carried out to high precision with a computational effort comparable to that of the corresponding plane-wave pseudopotential calculation, which neither captures the full core physics nor is systematically improvable. With this approach, we present calculations of paramagnetic core-level shifts where local density-functional theory is the sole uncontrolled approximation.

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