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Self-interaction-corrected local-spin-density calculations for rare earth materials

✍ Scribed by A. Svane; W. M. Temmerman; Z. Szotek; J. Lægsgaard; H. Winter

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
294 KB
Volume
77
Category
Article
ISSN
0020-7608

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✦ Synopsis

The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f -electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian for all electron states, thus having the advantages of Bloch's theorem, the other one employing an iterative scheme in real space. Results for cerium and cerium compounds as well as other rare earths are presented. For the cerium compounds the onset of f -electron delocalization can be accurately described, including the intricate isostructural phase transitions in elemental cerium and CeP. In Pr and Sm the equilibrium lattice constant and zero temperature equation of state is greatly improved in comparison with the LSD results.

📜 SIMILAR VOLUMES

Modified regional self-interaction corre
Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations
✍ Ayako Nakata; Takao Tsuneda; Kimihiko Hirao 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB

## Abstract A modified regional self‐interaction correction (mRSIC) method is proposed for obtaining accurate core‐excitation energies in time‐dependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592