invDFT is a massively parallel C++ code that can perform inverse DFT calculations. The code uses a complete finite-element basis providing a robust and efficient formulation to compute the exact v_{xc} potential for a given input ground state electron density. The code can run on CPU and GPU (NVidia and AMD) architectures and its efficiency and accuracy has been demonstrated for different molecules.
invDFT is built on DFT-FE from which it borrows efficient finite-element infrastructure and solvers.
The steps to install the necessary dependencies and DFT-FE itself are described in the Installation section of the DFT-FE manual (download the development version manual here).
Several shell based installation scripts have been created for the development version of DFT-FE (publicGithubDevelop branch) on various machines:
For the installation of invDFT please refer to Installation section of the invDFT manual (available here)
For convenience, sample installation scripts for invDFT are provided in the installationScripts folder.
Instructions on how to run invDFT including demo examples can also be found in the Running invDFT section of the manual.
For more information please contact the following,
- Vishal Subramanian (vishalsu@umich.edu)
- Bikash Kanungo (bikash@umich.edu)
- Vikram Gavini (vikramg@umich.edu) [Mentor]
invDFT is published under LGPL v2.1 or newer.