idea-code 0.1.0a2

interacting Dynamic Electrons Approach

iDEA

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.

How to get iDEA

The quickest way to try out iDEA are the iDEA demos, which allow to run iDEA directly in the browser using live jupyter notebooks.

In order to install iDEA locally, type:

pip install --user idea-code

For development, get the latest version from the git repository:

git clone https://github.com/godby-group/idea-public.git
cd idea-public
pip install --user -e .[doc] --no-build-isolation
idea-run

Documentation

The iDEA documentation explains the inner workings and theory behind iDEA, and includes pointers on how to contribute to the development of iDEA.

Citing iDEA

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)

License

The iDEA code is released under the MIT license