2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach
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Density functional theory for the ground state energy in its modern understanding which is free of representability problems or other logical uncertainties is reported. Emphasis is on the logical structure, while the problem of modeling the unknown universal density functional is only very briefly mentioned. Then, a very accurate and numerical effective solver for the self-consistent Kohn-Sham equations is presented and its power is illustrated. Comparison is made to results obtained with the WIEN code.
KeywordsDensity Functional Theory Ground State Energy Basis Optimization Core State Ground State Density
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