blob: 7463ff10b434835448c07cedd044a1f0b4804100 (
plain) (
tree)
|
|
XCFun is a library of exchange-correlation (XC) functionals to be used in
density-functional theory (DFT) codes. XCFun follows a unique implementation
strategy which enables the computation of derivatives of the XC functional
kernel up to arbitrary order. It does so by relying on forward-mode automatic
differentiation.
WWW: https://xcfun.readthedocs.io/en/latest/
|
