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A Code Generator for Density-Functional Theory in Haskell

A Code Generator for Density-Functional Theory in Haskell

Monday, June 4, 2012 at 11:00 am
Weniger 304
Zhiyuan Zhang
We develop a code generator for classical density functional theory in Haskell. It produces C++ code that runs on the deft library and LaTeX documentation for implementing functionals in DFT. The user is able to use a set of interface functions to define the functional in a Haskell file. Then the code generator automatically produces the C++ code and optimizes it with respect to memory usage and CPU time. This program provides an efficient method to implement functionals in a compact representation which is easy to read and modify. This allows researchers to accelerate their research process by saving time both on developing new functionals and running the computations.