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Gabriel Kotliar edited workflow.tex
over 7 years ago
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this intution can then be supplemented by more quantitative calculations. When this understanding is lacking,
one can appeal to analogies, descriptors and machine learning .[ CITE NORMAN'S REVIEW ? arXiv:1601.00709 ].
Designing a proper strategy, thus requires an understanding of the nature of correlations in a given class
of materials.
Irrespectively of the degree of correlation, it is natural to divide the workflow of materials design
into three different steps, of course, how to carrry them out in practice will depend on the level of correlation.
The
workflow of materials design naturally breaks apart in three steps. The
first, and most well-studied, is
the calculation of the electronic
structure: structure, namely how to go
from structure to property, i.e. given a crystal
structure, compute its electronic properties, such as gap size, magnetic
ordering, and superconducting transition temperature. Here, density functional
theory,
and its extensions to correlated materials, has been quite successful
for weakly correlated systems. Sometimes, like in
predicting the
properties case of
semiconducting materials, where the standard implementations of DFT considerably underestimates the effects of
large classes exchange at low enerties, the first correction in the screened Coulomb interactions, namely the GW self energy, $\Sigma_{GW} - {V^{LDA}}_{XC}$
is required to get good results.
The basic feature of
materials. 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 %lattice properties can be computed as well, such as phonon vibrational modes,
stress %stress tensors and thermal expansion coefficients, but 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