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Method to include explicit correlations into density-functional calculations based on density-matrix functional theory
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DOI：10.1103/PhysRevB.84.205101.png)
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Abstract
En 中文
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard density-functional-theory-based calculations and it avoids the ambiguities of double-counting terms inherent in other approaches. Like the dynamical mean-field theory, we employ a local approximation for explicit correlations. Aiming at the ground state only, we trade some of the complexity of Green's-function-based many-particle methods against efficiency. Using short Hubbard chains as test systems, we demonstrate that the method captures ground-state properties, such as left-right correlation, beyond those accessible by mean-field theories.
Keywords:
MEAN-FIELD THEORY
EXCHANGE-CORRELATION HOLE
NATURAL SPIN-ORBITALS
MOLECULAR-DYNAMICS
TRANSITION METALS
ELECTRON-SYSTEMS
FERMION SYSTEMS
HUBBARD-MODEL
GROUND-STATE
SUPERCONDUCTORS
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