The interacting Dynamic Electrons Approach (iDEA) is a Python-Cython software suite developed in Rex Godby's group at the University of York since 2010. It has a central role in a number of research projects related to many-particle quantum mechanics for electrons in matter.
iDEA's main features are:
- Exact solution of the many-particle time-independent Schrödinger equation, including exact exchange and correlation
- Exact solution of the many-particle time-dependent Schrödinger equation, including exact exchange and correlation
- Simplicity achieved using spinless electrons in one dimension
- An arbitrary external potential that may be time-dependent
- Optimisation methods to determine the exact DFT/TDDFT Kohn-Sham potential and energy components
- Implementation of various approximate functionals (established and novel) for comparison
A list of publications based on the iDEA code so far is available on the iDEA code's home page.
git clone https://github.com/godby-group/idea-public.git
cd idea-public
pip install --user -e .[doc]
python run.py # this runs an example system
If you use iDEA, we would appreciate a reference to the iDEA code's home page, https://www-users.york.ac.uk/~rwg3/idea.html, and to one relevant publication from our group: you might consider:
- For exact solution of the many-particle Schrödinger equation and reverse engineering of the exact DFT/TDDFT Kohn-Sham potential: M.J.P. Hodgson, J.D. Ramsden, J.B.J. Chapman, P. Lillystone, and R.W. Godby, Physical Review B (Rapid Communications) 88 241102(R) (2013)
- For Hartree-Fock and hybrid calculations: A.R. Elmaslmane, J. Wetherell, M.J.P. Hodgson, K.P. McKenna and R.W. Godby, Physical Review Materials 2 040801(R) (Rapid Communications) (2018)
- For the iDEA code's local-density approximations from finite systems: M.T. Entwistle, M.J.P. Hodgson, J. Wetherell, B. Longstaff, J.D. Ramsden and R.W. Godby, Physical Review B 94 205134 (2016)
- For the iDEA code's local-density approximation from the 1D homogeneous electron gas: M.T. Entwistle, M. Casula and R.W. Godby, Physical Review B 97 235143 (2018)
The iDEA documentation is hosted at the University of York. Besides explaining the inner workings and theory behind iDEA, it includes examples based on jupyter notebooks and pointers on how to contribute to the development of iDEA.