𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Large-scale ab initio calculations based on three levels of parallelization

✍ Scribed by François Bottin; Stéphane Leroux; Andrew Knyazev; Gilles Zérah


Book ID
116374906
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
183 KB
Volume
42
Category
Article
ISSN
0927-0256

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Large-scale ab initio calculations of sp
✍ Peter Botschwina 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 529 KB

Various spectroscopic constants of CNCN have been calculated by means of the single, double and perturbative triple excitation coupled cluster (CCSD (T) ) method. Throughout, good agreement with experiment is obtained and many predictions for isotopic species are made. The recommended equilibrium ge

Scalable fine-grained parallelization of
✍ Ramkumar V. Vadali; Yan Shi; Sameer Kumar; Laxmikant V. Kale; Mark E. Tuckerman; 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 516 KB

## Abstract Many systems of great importance in material science, chemistry, solid‐state physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input

SF6: large scale AB initio calculations
✍ W. Von Niessen; W.P. Kraemer; G.H.F. Diercksen 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 401 KB

## Ckuhtions \\irh LI Ixge basis set including nuny poLmzat~on functions .UC reported for SF,. The feasibility of such aIcuIations is discussed. By adding Koopmans' corrections IS calculated previously to the more accurate b&es of the orbital energies obtained here the sssigmmznt problem of the ra