Multiplet ligand-field theory using Wannier orbitals
نویسنده
چکیده
Many electronic properties of solids can now be described ab initio, thanks to the advent of powerful computers and the development of ingenious methods, such as density-functional theory (DFT) with local density (LDA) or generalized gradient (GGA) approximations, LDA+HubbardU (LDA+U), quantum chemical methods, dynamic mean-field theory, quantum Monte-Carlo simulations, and exact diagonalization for finite clusters. Nevertheless, for correlated open-shell systems with several local orbital and spin degrees of freedom, electronic-structure calculations remain a challenge.
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