Finite element methods for electronic structure calculations on small systems
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src Implemented GSZ guess for atoms. Nov 24, 2018
CITATIONS Add citations to Legendre functions and libxc. Nov 2, 2018
CMake.dx7-lehtola Unversioned mkl Sep 5, 2018
CMake.system Split out system dependent stuff from CMakeLists. Aug 29, 2018
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README.md Add citations Oct 30, 2018
compile.sh No need to version object directory any more. Oct 24, 2018

README.md

HelFEM -- Helsinki Finite Element Suite for atoms and diatomic molecules

HelFEM is a suite of programs for finite element calculations on atoms and diatomic molecules at the Hartree-Fock or density-functional levels of theory. Hundreds of functionals at the local spin density approximation (LDA), generalized gradient approximation (GGA), and meta-GGA levels of theory are supported.

The program has been described in two articles focusing on the atomic and diatomic parts, respectively

  • S. Lehtola, Hartree--Fock and hybrid density functional theory calculations of static properties at the complete basis set limit via finite elements. I. Atoms. arXiv:1810.11651
  • S. Lehtola, Hartree--Fock and hybrid density functional theory calculations of static properties at the complete basis set limit via finite elements. II. Diatomic molecules. arXiv:1810.11653

Compilation is straightforward with CMake. To compile, you have to set some variables in CMake.system, such as the directories where the Armadillo headers, and libxc headers and libraries reside, and how to link against LAPACK.

Susi Lehtola 2018-10-24