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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]> | ||
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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) | ||
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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. | ||
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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. | ||
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## Dependencies | ||
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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" | ||
``` | ||
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<img src="docs/logos.png" alt="" width="200"/> | ||
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## Installation | ||
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### 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/). | ||
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## Features | ||
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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. | ||
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## Example | ||
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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! | ||
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## Dependencies | ||
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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" | ||
``` | ||
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<img src="docs/logos.png" alt="" width="200"/> |
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