NSF award 2513476 · Columbia University

Collaborative Research: Frameworks: Building the PySCF Software Infrastructure for Next-Generation Electronic Structure Simulations

Final report due

29 December 2030

in 1,533 days · The award ends on 31 August 2030.

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No-cost extension notice21 Aug 2030in 1403 days
award ending 2030-08-31 · Research.gov
PAPPG 24-1: “at least ten calendar days prior to the end date”
Final report due29 Dec 2030in 1533 days
award ending 2030-08-31 · Research.gov
PAPPG 24-1: “no later than 120-days following the end date of the award”
Project outcomes report due29 Dec 2030in 1533 days
award ending 2030-08-31 · Research.gov
PAPPG 24-1: “no later than 120 days following the end date”
Award is closed out29 Dec 2030in 1533 days
award ending 2030-08-31 · Research.gov
PAPPG 24-1: “financially closed out 120 days after their expiration date”

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Award card

Award number: 2513476
Period of support: 1 Sep 2025 – 31 Aug 2030
Amount: $680,000
Awardee: Columbia University, NEW York, NY
Program: Chem Thry, Mdls & Cmptnl Mthds, Software Institutes
Directorate: CSE

Abstract

This project builds the next-generation Python Simulations of Chemistry Framework (PySCF) software platform to make electronic structure simulations faster, more robust, and more accessible to computational scientists across many disciplines. The new cyberinfrastructure will enable researchers to better understand the behavior of complex molecules and materials, which plays a crucial role in advancing energy…

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