A library of approximate exchange-correlation functionals
Description
XCFun is a library of approximate exchange-correlation functionals,
used in the Density Functional Theory description of electronic
structure. Because XCFun is based on automatic differentiation the
library can provide arbitrary order derivatives of all supported
functionals. Only the exchange-correlation energy expression needs to
be implemented, which is a huge gain in productivity (and also
efficiency). For this reason the library is very well suited for high
order time dependent DFT or for the development of new functionals.
