iDEA (interacting Dynamic Electrons Approach) is a high-performance, user friendly, free software framework in python for state-of-the-art research, experiments, testing and education in many-body quantum physics with a focus on reproducibility, interactivity and simplicity.
The principle goal of the iDEA code is to improve the accuracy of approximations within fundamental theories of many-electron quantum mechanics. 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
- Exact solution of the many-electron problem by solving the static and time-dependent Schrödinger equation, including exact exchange and correlation.
- Exact solutions which approach the degree of exchange and correlation in realistic systems.
- Free choice of external potential that may be time-dependent, on an arbitrarilty dense spatial grid, for any number of electron with any spin configuration.
- Implementation of various approximate methods (established and novel) for comparison, including:
- Non-interacting electrons
- Hartree theory
- Restricted and unrestricted Hartree-Fock
- The Local Density Approximation (LDA)
- Hybrid functionals
- Implementation of all common observables.
- Reverse-engineering to solve potential inversion, from exact Kohn-Sham DFT and beyond.
- Fully parallelised using OpenBLAS.
- Fully parallelised for all cuda supporting GPUS.
The methodology
Once more reliable approximations are devised, the next crucial step is for these new methods to be implemented into large-scale codes which model realistic systems in order to establish their accuracy. If these new methods prove to be improvements on existing methods, they can then be used to model a wider range of physical systems enhancing our knowledge of materials and chemicals.