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cond-mat.mtrl-sci1999
Excited States Calculated by Means of the Linear Muffin-Tin Orbital Method
M. Alouani, J. M. Wills
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spec…
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…