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Adaptive Riemannian Metric for Plane-Wave Electronic-Structure Calculations

✍ Scribed by Gygi, F

Book ID
111915700
Publisher
EDP Sciences
Year
1992
Tongue
English
Weight
407 KB
Volume
19
Category
Article
ISSN
0295-5075

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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