Request to Transfer the ppRPA Module to PySCF-Core

[lijiachen417]

Dear PySCF Board of Directors,

I am writing to formally request the transfer of the particle-particle random phase approximation (ppRPA) module from PySCF-forge to PySCF-core.

Since the first introduction of the ppRPA formalism in quantum chemistry by Weitao Yang's group at Duke University, this methodology has gained significant traction in the community. It has been effectively utilized for studying ground-state and excited-state properties across a wide range of systems, including:

1. dissociation energies and thermochemistry properties: Phys. Rev. A 88, 030501(R), J. Chem. Phys. 140, 18A511 (2014)
2. valence excitation energies: J. Chem. Phys. 139, 174110 (2013), J. Chem. Phys. 141, 124104 (2014)
3. singlet-triplet gaps of diradicals: Proc. Natl. Acad. Sci. U.S. A. 113.35 (2016): E5098-E5107, J. Phys. Chem. A 2015, 119, 20, 4923–4932
4. charge-transfer excitation energies: J. Chem. Phys. 146, 124104 (2017)
5. double excitation energies: arxiv.org/abs/2411.16599v1
6. defect excitation energies: J. Phys. Chem. Lett. 2024, 15, 10, 2757–2764, J. Chem. Theory Comput. 2024, 20, 18, 7979–7989

We believe ppRPA can be a useful component in PySCF to study the electronic structure and be interesting for quantum chemistry community. Thank you for considering this request. Please let me know if there are any additional details or steps required to proceed with this transfer.

Best Regard,
Jiachen Li
Postdoc of Tianyu Zhu's group at Yale University

[tberkel]

Dear Jiachen, Thanks for your work on ppRPA. We'll discuss and get back to you.

…

On Wed, Dec 4, 2024 at 1:28 PM Jiachen Li ***@***.***> wrote: Dear PySCF Board of Directors, I am writing to formally request the transfer of the particle-particle random phase approximation (ppRPA) module from PySCF-forge to PySCF-core. Since the first introduction of the ppRPA formalism in quantum chemistry by Weitao Yang's group at Duke University, this methodology has gained significant traction in the community. It has been effectively utilized for studying ground-state and excited-state properties across a wide range of systems, including: 1. dissociation energies and thermochemistry properties: Phys. Rev. A 88, 030501(R), J. Chem. Phys. 140, 18A511 (2014) 2. valence excitation energies: J. Chem. Phys. 139, 174110 (2013), J. Chem. Phys. 141, 124104 (2014) 3. singlet-triplet gaps of diradicals: Proc. Natl. Acad. Sci. U.S. A. 113.35 (2016): E5098-E5107, J. Phys. Chem. A 2015, 119, 20, 4923–4932 4. charge-transfer excitation energies: J. Chem. Phys. 146, 124104 (2017) 5. double excitation energies: arxiv.org/abs/2411.16599v1 6. defect excitation energies: J. Phys. Chem. Lett. 2024, 15, 10, 2757–2764, J. Chem. Theory Comput. 2024, 20, 18, 7979–7989 We believe ppRPA can be a useful component in PySCF to study the electronic structure and be interesting for quantum chemistry community. Thank you for considering this request. Please let me know if there are any additional details or steps required to proceed with this transfer. Best Regard, Jiachen Li Postdoc of Tianyu Zhu's group at Yale University — Reply to this email directly, view it on GitHub <#87>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ADGAJC2OGKFQIGVWIPEP6HT2D5CVPAVCNFSM6AAAAABTAZHHBGVHI2DSMVQWIX3LMV43ASLTON2WKOZSG4YTQNJQGMYDAMI> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[lijiachen417]

@tberkel Thank you so much!