Added support for constraining the total charge per region with the N…#44
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cfarm6 wants to merge 2 commits intoisayevlab:mainfrom
Closed
Added support for constraining the total charge per region with the N…#44cfarm6 wants to merge 2 commits intoisayevlab:mainfrom
cfarm6 wants to merge 2 commits intoisayevlab:mainfrom
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…SE. Based on the work in Kundu S, Ye HZ, Berkelbach TC. Diabatic states of charge transfer with constrained charge equilibration. Journal of Chemical Theory and Computation. 2025 Mar 21;21(7):3545-51.
Contributor
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Thank you, @cfarm6, for contributing. This looks really interesting! We will have a look ASAP |
Author
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@isayev Thanks. I am still benchmarking internally. I meant for this to be pushed to my fork rather than the main branch. More to come in the following month for some tests and implementation. |
Contributor
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Hi Carson. Please can you clarify: do you believe this will be useful for community or this is for your research and benchmarks? |
Author
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@zubatyuk this was a part of my research and benchmarks. I'll go ahead and close this PR until the research is complete and ready for the community. |
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…SE. Based on the work in Kundu S, Ye HZ, Berkelbach TC. Diabatic states of charge transfer with constrained charge equilibration. Journal of Chemical Theory and Computation. 2025 Mar 21;21(7):3545-51.