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DOI 10.5286/dltr.2018001
Persistent URL http://purl.org/net/epubs/work/36696952
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Record Id 36696952
Title Core Boundary Conditions in the Full-Potential LMTO Code LMF
Abstract The accuracy of alternative core treatments in relativistic density functional theory calculations is discussed for the full-potential linearised-muffin-tin-orbital code lmf. Atomic solutions are compared with reference data and HCP titanium is used as a representative band problem, where results are compared with those obtained using the full-potential augmented plane-wave code fleur. Self-consist update of the core density is shown to be less important than the correct incorporation of charge leaking form the core into the interstitial.
Organisation STFC , SCI-COMP
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Licence Information: Creative Commons Attribution 4.0 International (CC BY 4.0)
Language English (EN)
Type Details URI(s) Local file(s) Year
Report DL Technical Reports DL-TR-2018-001. STFC, 2018. DL-TR-2018-001.pdf 2018