RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
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Add support for localized atomic orbital projectors for use in LDA+U #5
The current LDA+U support in RMG uses atomic wave function projectors that span all space. This is the preferred option for smaller problems (on the order or 100 atoms or so) but can become quite expensive for larger problems so an option to use localized atomic orbitals would be useful.
The current LDA+U support in RMG uses atomic wave function projectors that span all space. This is the preferred option for smaller problems (on the order or 100 atoms or so) but can become quite expensive for larger problems so an option to use localized atomic orbitals would be useful.