Local density approximation for long-range or for short-range energy functionals?
نویسندگان
چکیده
منابع مشابه
Local density approximation for long-range or for short-range energy functionals?
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau...
متن کاملShort-range exchange and correlation energy density functionals: beyond the local-density approximation.
We propose approximations which go beyond the local-density approximation for the short-range exchange and correlation density functionals appearing in a multideterminantal extension of the Kohn-Sham scheme. A first approximation consists of defining locally the range of the interaction in the correlation functional. Another approximation, more conventional, is based on a gradient expansion of ...
متن کاملScaling relations, virial theorem, and energy densities for long-range and short-range density functionals
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau...
متن کاملCombining long-range configuration interaction with short-range density functionals
A density functional for short-range electron–electron interaction recently developed by one of us, has been implemented into a multi-reference configuration-interaction code with explicit treatment of long-range interaction only. Possible Ž . Ž advantages of such an approach are discussed, using as examples some closed-shell atoms Be, Ne and diatomics H , Li , 2 2 . C , N , F . q 1997 Publishe...
متن کاملProperties of short-range and long-range correlation energy density functionals from electron-electron coalescence
The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the ele...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2006
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2005.10.014