G Kresse and J Hafner 1994 J. Phys.: Condens. Matter 6 8245 doi:10.1088/0953-8984/6/40/015
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
G Kresse and J Hafner
Show affiliationsThe construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 40 (3 October 1994)
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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
G Kresse and J Hafner 1994 J. Phys.: Condens. Matter 6 8245
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