๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Multiresolution analysis for efficient, high precision all-electron density-functional calculations

โœ Scribed by Engeness, Torkel D.; Arias, T. A.

Book ID
120243244
Publisher
The American Physical Society
Year
2002
Tongue
English
Weight
120 KB
Volume
65
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

Efficient integration for all-electron e
Efficient integration for all-electron electronic structure calculation using numeric basis functions
โœ V. Havu; V. Blum; P. Havu; M. Scheffler ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 605 KB

We consider the problem of developing OรฐNรž scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atomcentered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creatio

Development of a new density functional
Development of a new density functional program for all-electron calculation of proteins
โœ Fumitoshi Sato; Yasuhiro Shigemitsu; Isao Okazaki; Shuuichi Yahiro; Masahiro Fuk ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 581 KB

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 ลฝ . out in a fully analytical way, we adopted the pure-analytical X โฃ method and modified it for saving a lot of memories for large-scale calcu