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

> **NSF 01002526DB NSF RESEARCH & RELATED ACTIVIT** · California Institute of Technology (CA) · $1,360,000

## 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 technologies, catalysis, drug discovery, and quantum materials. By harnessing modern computing architectures such as graphics processing units (GPUs) and developing advanced quantum chemistry algorithms, the project will significantly speed up large-scale quantum simulations while reducing computational cost. The project will also produce user-friendly interfaces, manuals, tutorials, and training materials to support education and workforce development in computational science. As an open-source and extensible platform, the PySCF software will catalyze innovation across a broad research community, including chemistry, physics, materials science, artificial intelligence (AI), and quantum information science.

First-principles simulations play an essential role in chemistry and materials research, yet the user adoption of more robust electronic structure methods has been hindered by the lack of open-source, high-performance, and user-friendly software infrastructure. The sustained innovation of new quantum chemistry tools is also often hampered by high code complexity and

## Key facts

- **NSF award ID:** 2513474
- **Awardee organization:** California Institute of Technology (CA)
- **SAM.gov UEI:** U2JMKHNS5TG4
- **PI:** Garnet K Chan
- **Primary program:** 01002526DB NSF RESEARCH & RELATED ACTIVIT
- **All programs:** —
- **Estimated total:** $1,360,000
- **Funds obligated:** $1,360,000
- **Transaction type:** Standard Grant
- **Period:** 09/01/2025 → 08/31/2030

## Primary source

NSF Award Search: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2513474

## Citation

> US National Science Foundation, Award 2513474, Collaborative Research: Frameworks: Building the PySCF Software Infrastructure for Next-Generation Electronic Structure Simulations. Retrieved via AI Analytics 2026-06-07 from https://api.ai-analytics.org/grant/nsf/2513474. Licensed CC0.

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