Exchange-correlation potential with correct asymptotic behavior
نویسندگان
چکیده
منابع مشابه
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential.
A new non-empirical exchange energy functional of the generalized gradient approximation (GGA) type, which gives an exchange potential with the correct asymptotic behavior, is developed and explored. In combination with the Perdew-Burke-Ernzerhof (PBE) correlation energy functional, the new CAP-PBE (CAP stands for correct asymptotic potential) exchange-correlation functional gives heats of form...
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Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. T...
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We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. Using a simple approximation, we develop an electronic structure theory that combines a new local correlation energy (based on Monte Carlo calculations applied to the homogeneous electron gas) and a ...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 1994
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.49.2421