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Gabriel Kotliar edited workflow.tex
over 7 years ago
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The basic feature of correlated materials is their electrons cannot be described as non-interacting particles. Often, this occurs because the material contains atoms with partially-filled $d$ or $f$ orbitals. The electrons occupying these orbitals retain a strong atomic-like character to their behavior, while the remaining electrons form bands; their interplay poses special challenges for theory. Consequently current implementations of DFT cannot describe their electronic structure accurately. This led to the development of combinations of DFT and dynamical mean field theory (DMFT) which can treat and the GW approximation.
LDA+U can be viewed as a static limit of LDA+DMFT ( when the impurity solver used is the Hartree Fock approximation) and works in the
presence of magnetic and orbital order.
% In principle,
%lattice properties can be computed as well, such as phonon vibrational modes,
%stress tensors and thermal expansion coefficients,
but Irrespectively of the method used, we
simply call this step
%``electronic ``electronic structure''.
The second step is structure prediction: given a fixed chemical
composition--take Ce$_2$Pd$_2$Sn for example--predict its ground state crystal