Construction of Localized Basis for Dynamical Mean Field Theory

Abstract

Many-body Hamiltonians obtained from first principles generally include all possible non-local interactions. But in dynamical mean field theory the non-local interactions are ignored, and only the effects of the local interactions are taken into account. The truncation of the non-local interactions is a basis dependent approximation. We propose a criterion to construct an appropriate localized basis in which the truncation can be carried out. This involves finding a basis in which a functional given by the sum of the squares of the local interactions with appropriate weight factors is maximized under unitary transformations of basis. We argue that such a localized basis is suitable for the application of dynamical mean field theory for calculating material properties from first principles. We propose an algorithm which can be used for constructing the localized basis. We test our criterion on a toy model and find it satisfactory.

References in corpus (10)

• Maximally-localized generalized Wannier functions for composite energy bands
• Quantum Cluster Theories
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Kosterlitz-Thouless Transition and Short Range Spatial Correlations in an Extended Hubbard Model
• The Cerium volume collapse: Results from the LDA+DMFT approach
• Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni
• A note on cluster methods for strongly correlated electron systems
• Realistic modeling of strongly correlated electron systems: An introduction to the LDA+DMFT approach
• Theory of Spin-Resolved Auger-Electron Spectroscopy from Ferromagnetic 3d-Transition Metals

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