𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Linear system-size scaling methods for electronic-structure calculations

✍ Scribed by Ordejón, Pablo; Drabold, David A.; Martin, Richard M.; Grumbach, Matthew P.

Book ID
118132229
Publisher
The American Physical Society
Year
1995
Tongue
English
Weight
1014 KB
Volume
51
Category
Article
ISSN
1098-0121

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Large-Scale Electronic Structure Calcula
Large-Scale Electronic Structure Calculations Using Linear Scaling Methods
✍ G. Galli 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 384 KB

We describe linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations, and discuss the basic differences and similarities between the various frameworks proposed in the literature.

Systematic sparse matrix error control f
Systematic sparse matrix error control for linear scaling electronic structure calculations
✍ Emanuel H. Rubensson; Paweł Sałek 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB

## Abstract Efficient truncation criteria used in multiatom blocked sparse matrix operations for __ab initio__ calculations are proposed. As system size increases, so does the need to stay on top of errors and still achieve high performance. A variant of a blocked sparse matrix algebra to achieve s

Bringing about matrix sparsity in linear
Bringing about matrix sparsity in linear-scaling electronic structure calculations
✍ Emanuel H. Rubensson; Elias Rudberg 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 790 KB

The performance of linear-scaling electronic structure calculations depends critically on matrix sparsity. This article gives an overview of different strategies for removal of small matrix elements, with emphasis on schemes that allow for rigorous control of errors. In particular, a novel scheme is