QuasiX: A High-Performance Rust Implementation of GW and Bethe-Salpeter Equation Methods with Seamless Python Integration
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| Natura: | Recurso digital |
| Lingua: | inglese |
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Zenodo
2025
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| _version_ | 1866901667067199488 |
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| author | Paiboonvorachat, Nattapong Sawatlon, Boodsarin Vchirawongkwin, Viwat |
| author_facet | Paiboonvorachat, Nattapong Sawatlon, Boodsarin Vchirawongkwin, Viwat |
| contents | QuasiX is a high-performance implementation of the GW approximation and Bethe-Salpeter Equation (BSE) methods for accurate quasiparticle and optical excitation calculations. The Rust core provides 8-40x speedup over pure Python implementations while maintaining seamless integration with PySCF. Key features include G0W0 and evGW with DIIS acceleration (100% GW100 convergence), Newton-Raphson quasiparticle solvers (77% accuracy improvement over linearization), contour deformation and analytic continuation frequency integration, and BSE-TDA with Davidson solver. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17928242 |
| institution | Zenodo |
| language | eng |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | QuasiX: A High-Performance Rust Implementation of GW and Bethe-Salpeter Equation Methods with Seamless Python Integration Paiboonvorachat, Nattapong Sawatlon, Boodsarin Vchirawongkwin, Viwat quantum chemistry GW approximation Bethe-Salpeter equation many-body perturbation theory quasiparticle energies excited states density fitting Rust Python PySCF QuasiX is a high-performance implementation of the GW approximation and Bethe-Salpeter Equation (BSE) methods for accurate quasiparticle and optical excitation calculations. The Rust core provides 8-40x speedup over pure Python implementations while maintaining seamless integration with PySCF. Key features include G0W0 and evGW with DIIS acceleration (100% GW100 convergence), Newton-Raphson quasiparticle solvers (77% accuracy improvement over linearization), contour deformation and analytic continuation frequency integration, and BSE-TDA with Davidson solver. |
| title | QuasiX: A High-Performance Rust Implementation of GW and Bethe-Salpeter Equation Methods with Seamless Python Integration |
| topic | quantum chemistry GW approximation Bethe-Salpeter equation many-body perturbation theory quasiparticle energies excited states density fitting Rust Python PySCF |
| url | https://doi.org/10.5281/zenodo.17928242 |