Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
-
- Ayako Nakata
- International Center for Young Scientists (ICYS)
-
- David R. Bowler
- Department of Physics & Astronomy
-
- Tsuyoshi Miyazaki
- Department of Physics & Astronomy
この論文をさがす
説明
<p>Newly introduced numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST improves the accuracy and stability of the support functions with small cutoffs.</p>
収録刊行物
-
- Physical Chemistry Chemical Physics
-
Physical Chemistry Chemical Physics 17 (47), 31427-31433, 2015
Royal Society of Chemistry (RSC)
