Relevance of the slowly varying electron gas to atoms, molecules, and solids.
نویسندگان
چکیده
We present a Thomas-Fermi-inspired density scaling under which electron densities of atomic, molecular, or condensed matter become both large and slowly varying, so that semiclassical approximations and second-order density gradient expansions are asymptotically exact for the kinetic and exchange energies. Thus, even for atoms and molecules, density-functional approximations should recover the universal second-order gradient expansions in this limit. We also explain why common generalized gradient approximations for exchange do not.
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ورودعنوان ژورنال:
- Physical review letters
دوره 97 22 شماره
صفحات -
تاریخ انتشار 2006