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
Recursion Method with Plane Wave Basis for Band Structure Calculations
✍ Scribed by U. Brüstel; K. Unger
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 468 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0370-1972
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## Abstract Recent results from Preuss et al. (J Comput Chem 2004, 25, 112) on DNA base molecules, obtained by plane wave density functional calculations using ultrasoft pseudopotentials, are compared with calculations using Gaussian basis sets. Bond lengths and angles agree closely, but dihedral a
## Abstract With a linear relativistic method we calculated the band structure of gold. A comparison with the results of a RAPW calculation shows that the deviation is about 3%. The effort of computational time is for the linear method considerably smaller than for the RAPW method.