Scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem: Application to atomic systems
نویسندگان
چکیده
منابع مشابه
Exchange-Correlation Energy Density from Virial Theorem
The virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
متن کاملthe use of appropriate madm model for ranking the vendors of mci equipments using fuzzy approach
abstract nowadays, the science of decision making has been paid to more attention due to the complexity of the problems of suppliers selection. as known, one of the efficient tools in economic and human resources development is the extension of communication networks in developing countries. so, the proper selection of suppliers of tc equipments is of concern very much. in this study, a ...
15 صفحه اولExchange-correlation energy functional and virial theorem in the extended constrained-search theory
Recently we have proposed the extended constrainedsearch sECSd theory in which arbitrary physical quantities can be chosen as basic variables in addition to the electron density.1,2 The validity of this theory has been confirmed by revisiting on the basis of it the spin-density functional theory sSDFTd, the current-density functional theory sCDFTd, the LDA+U method, and the Hartree–Fock–Kohn–Sh...
متن کاملDifferential virial theorem in relation to a sum rule for the exchange-correlation force in density-functional theory.
Holas and March [Phys. Rev. A. 51, 2040 (1995)] gave a formally exact theory for the exchange-correlation (xc) force F(xc)(r)= -inverted Deltaupsilon(xc)(r) associated with the xc potential upsilon(xc)(r) of the density-functional theory in terms of low-order density matrices. This is shown in the present study to lead, rather directly, to the determination of a sum rule nF(xc)=0 relating the x...
متن کاملAn Application of the Tensor Virial Theorem to Hole + Vortex + Bulge Systems
The tensor virial theorem for subsystems is formulated for threecomponent systems and further effort is devoted to a special case where the inner subsystems and the central region of the outer one are homogeneous, the last surrounded by an isothermal homeoid. The virial equations are explicitly written under the additional restrictions: (i) similar and similarly placed inner subsystems, and (ii...
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: Physical Review A
سال: 2008
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.78.012501