Abstract
Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal form of norm-conserving pseudopotentials. Its application reduces---if compared to other ab initio pseudopotentials---the computational effort to calculate potential matrix elements. However, if the procedure is not applied cautiously, it can destroy important chemical properties of the atoms. In this paper we identify the origin of this problem, and we give a theorem which tells if a ``ghost'' state occurs below the zero-node state of the atom. We also show how the difficulties can be avoided, i.e., how reliable, fully nonlocal, norm-conserving pseudopotentials can be obtained.
Keywords
Separable spaceNorm (philosophy)PhysicsTheoretical physicsQuantum mechanicsAb initioMathematicsMathematical analysisLaw
Affiliated Institutions
Related Publications
Analysis of separable potentials
Soft, fully separable ab initio pseudopotentials, introduced some years ago by Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)], have proven to be very useful for large-...
Additional condition for transferability in pseudopotentials
The chemical property of hardness is extremely important in the correct prediction of electron transfer between reacting chemical systems. Hardness is defined to be one-half the...
Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of t...
Norm-Conserving Pseudopotentials
A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions whi...
Extended norm-conserving pseudopotentials
Atomic pseudopotentials simplify electronic calculations by eliminating atomic core levels and the potentials that bind them. Outside some core radius, norm-conserving pseudopot...
Publication Info
- Year
- 1990
- Type
- article
- Volume
- 41
- Issue
- 17
- Pages
- 12264-12267
- Citations
- 164
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
164
OpenAlex
0
Influential
195
CrossRef
Cite This
Xavier Gonze,
P. Käckell,
Matthias Scheffler
(1990).
Ghost states for separable, norm-conserving, Iab initioP pseudopotentials.
Physical review. B, Condensed matter
, 41
(17)
, 12264-12267.
https://doi.org/10.1103/physrevb.41.12264
Identifiers
- DOI
- 10.1103/physrevb.41.12264
- PMID
- 9993682