Self-interaction corrected local-density-functional theory
نویسندگان
چکیده
The ever growing applicative importance of correlated materials, such as e.g. magnetic and superconducting oxides, urgently calls for a realistic and affordable description based on first-principles approaches. In this colloquium we review the formulation of pseudo-self-interaction-corrected local-densityfunctional theory (pSIC), and discuss its relation with comparable methods (LDA+U and hybrid functionals). We extend the approach proposing a practical way to calculate quantum forces, which were previously unavailable in this framework. We then consider a number of recent applications demonstrating the usefulness and accuracy of the method. PACS. 71.10.-w Theories and models of many-electron systems – 71.15.Mb Density functional theory, local density approximation, gradient and other corrections – 71.28.+d Narrow-band systems; intermediatevalence solids – 75.10.-b General theory and models of magnetic ordering
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