Toward the construction of an exchange-correlation potential in electronic-structure calculations of two-particle states in solids
It is shown that the treatment of jellium within the two-particle picture, in which the states of an interacting many-electron system are expressed in terms of two-particle states, can be used to yield an exchange-correlation potential for two-state electronic strudture calculations in solids. This potential can be used in a generalization of the local-density approximation of density-functional theory to obtain the electronic structure of pair states. From these effective single particle states can be obtained in which the Coulomb interaction between electrons has been taken directly into account within a pair approximation.
KeywordsLocal Density Approxi Electronic Structure Calculation Lawrence Livermore National Laboratory Pair Density Local Spin Density Approximation
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