Exchange-correlation energy functional and virial theorem in the extended constrained-search theory
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چکیده
منابع مشابه
Exchange-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...
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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...
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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...
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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملExtended constrained-search theory and its applications
Very recently, we have proposed an approximate scheme for calculating the PD on the basis of the extended constrained-search theory [10–14]. By introducing a noninteracting reference system [10,11], the resultant PD corresponds to the best solution within the set of PDs that are constructed from a single Slater determinant (SSD). This PD functional theory has two kinds of merit. The first is th...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2005
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.71.035116