The Full-Potential Electronic Structure Problem and RSPt

Wills, John M.Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA, PO Box 1663 (author)

QC 20230719
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.

Alouani, MebarekInstitut 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 (author)
Andersson, PerSwedish Defence Research Agency, FOI, Stockholm, Sweden (author)
Delin, Anna,1966-KTH,Material- och nanofysik(Swepub:kth)u1hke473 (author)
Eriksson, OlleDepartment of Physics and Astronomy, Uppsala University, PO Box 516, 75120, Uppsala, Sweden, PO Box 516 (author)
Grechnyev, OleksiyNational Academy of Sciences of Ukraine, B. Verkin Institute for Low Temperature Physics and Engineering, Lenin Ave. 47, 61103, Kharkov, Ukraine, Lenin Ave. 47 (author)
Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA, PO Box 1663Institut 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 (creator_code:org_t)

In:Full-Potential Electronic Structure MethodBerlin, Heidelberg : Springer Nature, s. 47-73

By the author/editor: Wills, John M.; Alouani, Mebarek; Andersson, Per; Delin, Anna, 196 ...; Eriksson, Olle; Grechnyev, Oleks ...

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