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A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules

โœ Scribed by Yang, Weitao; Lee, Tai-Sung

Book ID
121245195
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
380 KB
Volume
103
Category
Article
ISSN
0021-9606

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๐Ÿ“œ SIMILAR VOLUMES

Frozen density matrix approach for elect
Frozen density matrix approach for electronic structure calculations
โœ Tai-Sung Lee; Weitao Yang ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 151 KB

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 ลฝ . the frozen part. After a single-point self-consistent fiel