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Chuck-Hou Yee added section_Material_Design_Workflow_The__.tex
almost 8 years ago
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\section{Material Design Workflow}
The workflow of materials design naturally break apart into three steps. The
first, and most well-studied, is electronic structure: 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
in predicting the properties of large classes of materials. In principle, we
can compute lattice properties as well, such as phonon vibrational modes,
stress tensors and thermal expansion coefficients, but we simply call this step
``electronic structure''.
The second step is structure prediction: given a fixed chemical composition,
say Ce$_2$Pd$_2$Sn, predict its ground state crystal structure. Structure
prediction requires having an accurate method for producing the energy of a
given configuration of atoms. For weakly correlated materials, DFT has been
quite successful
a) Structure to Property [ compute Gaps, Tc’s etc.]
b) Composition to Structure
c) Ingredients to Composition
Correlated materials still looking for qualitative ideas, heuristics,. quote Mike Norman.
In correlated materials one does bits and pieces.
Importance of doing this in conjunction with experiments ( given the primitive stage of the theory )
