𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electronic structure calculations for plane-wave codes without diagonalization

✍ Scribed by Laurent O. Jay; Hanchul Kim; Yousef Saad; James R. Chelikowsky

Book ID
108314623
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
429 KB
Volume
118
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Molecular electronic structure calculati
Molecular electronic structure calculations employing a plane wave basis: A comparison with Gaussian basis calculations
✍ Simon B. Andrews; Neil A. Burton; Ian H. Hillier; Janusz M. Holender; Michael J. πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 393 KB

A study is presented comparing molecular structures using plane wave pseudopotential and conventional Gaussian basis density functional methods. The relative accuracy of the two methods is discussed for a range of small molecules. The results show that the plane wave method can reproduce the accurac