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

Article

关键词: MOLECULAR-DYNAMICS;    WAVELETS;    ENERGY;    ACCURATE;    BASES;   

DOI  :  10.1103/PhysRevB.65.165106

来源: SCIE

【 摘 要 】

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying techniques, we demonstrate that multiresolution analysis of all-electron calculations within density-functional theory can be carried out to a 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.

【 授权许可】

Free