GW improvements: Bethe-Salpeter equation#3228
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* support both spin-restricted and spin-unrestricted * implementation for Davidson algorithm, full diagonalization and Lanczos algorithm * energy-specific BSE Co-authored-by: Tianyu Zhu <zhutianyu1991@gmail.com> Co-authored-by: Christopher Hillenbrand <chillenbrand15@gmail.com>
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Is it possible to use the same Davidson solver as TDDFT, instead of adding a new one. |
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In principle yes. But to integrate features such as selecting energy-specific excitations and restarting Davidson, we choose the current implementation. Another reason is that the Davidson algorithm and the Lanczos algorithm in BSE share some function. |
jeanwsr
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Jun 2, 2026
sunqm
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Jun 14, 2026
sunqm
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Jun 14, 2026
* save BSE eigenvalues and eigenvectors in the object * fix dimension errors in pre-conditioning step
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This is the third of several updates to the GW/RPA code from the Zhu lab
This PR adds Bethe-Salpeter equation (BSE) to the molecule GW module.