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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
Implementation of an all-electron GW Approximation using the Projector Augmented Wave method: I. Formulation and application to the electronic structure of semiconductors
B. Arnaud, M. Alouani
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction…