A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as Ε½ . the frozen part. After a single-point self-consistent fiel
β¦ LIBER β¦
Wavelets for density matrix computation in electronic structure calculation
β Scribed by Reinhold Schneider; Toralf Weber
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 260 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0168-9274
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