Correction to construction of the B88 exchange-energy functional in two dimensions.
نویسندگان
چکیده
We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications.
منابع مشابه
Non-empirical derivation of the parameter in the B88 exchange functional
The B88 exchange energy density functional (created by Becke in 1988) is a crucial part of the most popular density functional in use today, B3LYP. B88 contains one empirical parameter which was fitted to Hartree–Fock exchange energies for the noble gas atoms. We show how local approximations to exchange become relatively exact under a very specific approach to the limit of large numbers, but t...
متن کاملA new gradient - corrected exchange functional
A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke’s B88 functional, it is much simpler and its potential in ® nite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12 ± 5 and 8 ± 5 mE h , respectively. In combination with the LYP corre...
متن کاملThe Role of Functional Flexibility to Improve Energy Efficiency in Energy Consumption of the Case Borojerdiha house in Kashan
Man raises level of his needs by falsifying the nature and construction of the built spaces. By examining various aspects and complex dimensions of the human, variable and different needs can be clearly seen. Therefore, an architectural construction, especially housing, should be able to set the access conditions to meet the highest level of the needs and achieve to the highest level of re...
متن کاملLocal Field Correction Effect on Dicluster Stopping Power in a Strongly Coupled Two-Dimensional Electron Gas System
We calculate the stopping power for heavy-ion diclusters moving in a strongly coupled two-dimensional electron gas system by using the local field corrected dielectric function at finite temperature. We obtain a parameterized local field correction factor based on a relation between the thermal compressibility and exchange-correlation energy in two-dimension. The interpolated parameter is deriv...
متن کاملEconomic Assessment of Photovoltaic Power Plants Construction with Emphasis on Currency Price Fluctuations
A quarter of Iran’s area is made from deserts with radiation exceeding . Also, the solar radiation of many parts of Iran is above the international average. So, the use of solar energy in the power system has increased in recent years. On the other hand, the success or failure of a project relates to the economic fluctuations of the country. In this paper, the effects of currency price sudden...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of chemical theory and computation
دوره 10 5 شماره
صفحات -
تاریخ انتشار 2014