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Updated README.
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JackWetherell committed Jul 29, 2022
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iDEA - interacting Dynamic Electrons Approach Copyright (C) 2022 Jack Wetherell <[email protected]>
iDEA - interacting Dynamic Electrons Approach Copyright (C) 2022 The iDEA Developers <[email protected]>

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
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![demo](demo.gif)

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.

Some of iDEA's 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.

## Dependencies

iDEA supports `python 3.8+` along with the following dependences:
```
numpy >= "1.22.3"
scipy >= "1.8.0"
matplotlib >= "3.5.1"
jupyterlab >= "3.3.2"
tqdm >= "4.64.0"
```

<img src="docs/logos.png" alt="" width="200"/>

## Installation

### User
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For full details of usage please see our [tutorial](https://github.com/iDEA-org/iDEA/blob/master/tutorial/tutorial.ipynb). The full API documentation is available at [readthedocs](https://idea-interacting-dynamic-electrons-approach.readthedocs.io/en/latest/).

## Features

Some of iDEA's 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.

## Example

In order to solve the Schrödinger equation for the two electron atom for the ground-state charge density and total energy:
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- Raising issues and pull requests here is greatly appreciated!
- We can add any papers that can be fully reproduced by iDEA to our dedicated page by sending your open access paper to [email protected].
- We provide a [template](https://github.com/iDEA-org/iDEA-project-template) to get you started!

## Dependencies

iDEA supports `python 3.8+` along with the following dependences:
```
numpy >= "1.22.3"
scipy >= "1.8.0"
matplotlib >= "3.5.1"
jupyterlab >= "3.3.2"
tqdm >= "4.64.0"
```

<img src="docs/logos.png" alt="" width="200"/>
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