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The Full-Potential ...
The Full-Potential Electronic Structure Problem and RSPt
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- Wills, John M. (författare)
- Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA, PO Box 1663
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- Alouani, Mebarek (författare)
- Institut Physique et Chimie des Matériaux de Strasbourg (IPCMS), Universit Strasbourg CNRS-UMR 7504, rue du Loess 22, 67034, Strasbourg CX2, France, rue du Loess 22
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- Andersson, Per (författare)
- Swedish Defence Research Agency, FOI, Stockholm, Sweden
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- Delin, Anna, 1966- (författare)
- KTH,Material- och nanofysik
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- Eriksson, Olle (författare)
- Department of Physics and Astronomy, Uppsala University, PO Box 516, 75120, Uppsala, Sweden, PO Box 516
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- Grechnyev, Oleksiy (författare)
- National Academy of Sciences of Ukraine, B. Verkin Institute for Low Temperature Physics and Engineering, Lenin Ave. 47, 61103, Kharkov, Ukraine, Lenin Ave. 47
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(creator_code:org_t)
- 2010-11-03
- 2010
- Engelska.
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Ingår i: Full-Potential Electronic Structure Method. - Berlin, Heidelberg : Springer Nature. ; , s. 47-73
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The full-potential methodology is presented in this chapter, with details of how the non-spherical electron density and potential are expanded in the muffintin regions, as well as the interstitial region. Details in the implementation of the full-potential linear muffin-tin orbitals (FP-LMTO) method are presented, with a general definition of the mathematical functions used and the symmetry aspects of these functions. The difference between a minimal, double and triple basis set is described, and numerical tests of the convergence of these basis functions are presented.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Annan materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Other Materials Engineering (hsv//eng)
Nyckelord
- Atomic Site
- Core State
- Interstitial Region
- Reciprocal Lattice Vector
- Spherical Wave
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