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Approximate electro...
Approximate electron kinetic-energy functionals
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Wang, Bing (författare)
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Stott, M.J. (författare)
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- von Barth, Ulf (författare)
- Lund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2001
- 2001
- Engelska.
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Ingår i: Physical Review A. ; 63
- Relaterad länk:
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http://dx.doi.org/10...
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visa fler...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We believe that a useful kinetic-energy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct ground-state density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to all-electron calculations as is often done. In this paper, by working on simple model atoms and group-IV pseudoatoms, we demonstrate that an accurate kinetic-energy functional with a correct functional derivative, and meeting most limiting forms, cannot be obtained from a simple expression containing only the density and its gradient. At least the Laplacian of the density should also be included in a useful generalized gradient approximation to the kinetic-energy functional.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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