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A new real-space algorithm for realistic density functional calculations

✍ Scribed by E. Krotscheck; E. R. Hernández; S. Janecek; M. S. Kaczmarski; R. Wahl


Book ID
111628293
Publisher
Springer
Year
2007
Tongue
English
Weight
220 KB
Volume
43
Category
Article
ISSN
1434-6060

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In this article, we propose a new molecular orbital program for allelectron calculation of proteins which is based on density functional theory. To carry it Ž . out in a fully analytical way, we adopted the pure-analytical X ␣ method and modified it for saving a lot of memories for large-scale calcu