this is for holding javascript data
Chuck-Hou Yee Started describing workflow.
almost 8 years ago
Commit id: c2aa3f59e6628670c3356856732fe40bf6012703
deletions | additions
diff --git a/workflow.tex b/workflow.tex
index d9e9144..d976c4f 100644
--- a/workflow.tex
+++ b/workflow.tex
...
\section{Material Design Workflow}
The workflow of materials design naturally
break breaks apart
into in 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
can be computed 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 composition--take Ce$_2$Pd$_2$Sn for example--predict its ground state crystal
structure.
Structure
prediction Generically, atoms are placed in a unit cell and a chosen algorithm
is used to efficiently traverse the space of atomic configurations and cell
geometries to arrive at the lowest energy structure. This step requires having
an accurate method for producing the energy of a given configuration of atoms.
For weakly correlated materials, DFT has been quite
successful~\cite{Fredeman_2011, Gautier_2015} successful at providing
total energies which enable accurate comparisons of the generated structures:
successes include the prediction of a new compounds in the Ce-Ir-In
system~\cite{Fredeman_2011}, as well as predictions of over 50 new 18-valent
ternary semiconductors~\cite{Gautier_2015}. We argue that
a) Structure to Property [ compute Gaps, Tc’s etc.]