[Eoas-seminar] [Seminar-announce] Scientific Computing Colloquium with Mani Tyagi

[eoas-seminar at lists.fsu.edu]

"Advancing Density Functional Theory for Periodic and Solvated Systems"

Mani Tyagi
Department of Scientific Computing
Florida State University (FSU)

Please feel free to forward/share this invitation with other groups/disciplines that might be interested in this talk/topic. All are welcome to attend.

NOTE: In-person attendance is requested in our 499 Dirac Science Library (DSL) Seminar Room. Zoom access is intended for external (non-departmental) participants only.

https://fsu.zoom.us/j/94273595552
Meeting # 942 7359 5552


Wednesday, Sep 16, 2026, Schedule:

  *
3:00 to 3:30 PM Eastern Time (US and Canada)
     *
☕ Nespresso & Teatime - 417 DSL Commons

  *
3:30 to 4:30 PM Eastern Time (US and Canada)
     *
🕟 Colloquium - 499 DSL Seminar Room


Abstract:
Accurate prediction of electronic properties usually requires high-level electronic structure methods, whose computational cost often scales steeply with system size. I discuss two recently developed methods for achieving sufficiently accurate density functional theory (DFT) calculations of large periodic and solvated systems.

In the first part, I discuss the extension of the embedded cluster density approximation (ECDA) to periodic systems. ECDA is a local correlation method formulated within the framework of DFT. It partitions the system's electron density into embedded clusters and evaluates high-level exchange–correlation contributions locally. These atom-centered corrections are summed to construct the system's total exchange–correlation energy. ECDA is a nearly black-box method applicable to systems with various bond types. Applications to hydrogen chains, conjugated polymers, graphene vacancies, and adsorption of CO and OH on TiO₂(110) demonstrate the strengths and limitations of this local embedding method.

In the second part, I introduce the spatial mixing of model potentials (SMMP) method, which constructs high-quality exchange–correlation potentials by spatially mixing the exchange potentials of exact exchange and the local density approximation. A key feature of SMMP is that the spatial mixing function is fully determined from the piecewise-linearity conditions of both the total energy and electron density. I then discuss the extension of SMMP to molecules in polarizable environments. We show that dielectric screening from the solvent enters the exchange–correlation potential seamlessly, leading to the correct asymptotic behavior of the exchange–correlation potential.


Additional colloquium details can be found here:
https://www.sc.fsu.edu/news-and-events/colloquium/colloquium-with-mani-tyagi-2026-09-16<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fnews-and-events%2Fcolloquium%2Fcolloquium-with-mani-tyagi-2026-09-16&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C00043908adf34dcf7fbd08df11c63c72%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C639249215238254506%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=eGwAorHvXQCAUwrR8lF35Fe8ZX6u1mQlJwVZYtcGxeY%3D&reserved=0>

🎦 Colloquium recordings will be made available here:
https://www.sc.fsu.edu/colloquium<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fcolloquium&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C00043908adf34dcf7fbd08df11c63c72%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C639249215238269454%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=ayMX%2B2JYF7aKUoh8m8t1jsjrjN%2BtrflBnRQRICG%2BveM%3D&reserved=0>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.fsu.edu/pipermail/eoas-seminar/attachments/20260913/8b2dd6f1/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: text/calendar
Size: 5742 bytes
Desc: not available
URL: <http://lists.fsu.edu/pipermail/eoas-seminar/attachments/20260913/8b2dd6f1/attachment.ics>
-------------- next part --------------
_______________________________________________
SC-Seminar-announce mailing list
SC-Seminar-announce at lists.fsu.edu
https://lists.fsu.edu/mailman/listinfo/sc-seminar-announce