Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals
نویسندگان
چکیده
منابع مشابه
Scaling 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 کاملLocal 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 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 کاملLong-range corrected double-hybrid density functionals.
We extend the range of applicability of our previous long-range corrected (LC) hybrid functional, omegaB97X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)], with a nonlocal description of electron correlation, inspired by second-order Moller-Plesset (many-body) perturbation theory. This LC "double-hybrid" density functional, denoted as omegaB97X-2, is fully optimized both at ...
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: International Journal of Quantum Chemistry
سال: 2006
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.20813