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cond-mat.mtrl-sci2001
A novel method of self interaction corrections in density functional calculations
Urban Lundin, Olle Eriksson
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative…
cond-mat.mtrl-sci1999
Full-Potential LMTO: Total Energy and Force Calculations
John M Wills, Olle Eriksson, Mebarek Alouani +1
The essential features of a full potential electronic structure method using Linear Muffin-Tin Orbitals (LMTOs) are presented. The electron density and potential in the this method…
cond-mat.mtrl-sci1999
Spin-orbit coupling in the actinide elements: a critical evaluation of theoretical equilibrium volumes
J. M. Wills, P. H. Andersson, L. Nordstrom +2
In a recent paper by Jones et al., it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMT…