# CyberTraining: Implementation: Small: Modeling Quantum Dynamics of Excited States in Materials in the Era of Machine Learning

> **NSF 01002526DB NSF RESEARCH & RELATED ACTIVIT** · SUNY at Buffalo (NY) · $500,000

## Abstract

This project addresses a critical national need for enhanced training in computational methods that support the design of advanced materials for applications in solar energy, quantum computing, sensing, and optoelectronics. The processes that determine materials’ performance—such as excitation energy and charge transfer, nonradiative relaxation of excited electronic states, photoinduced isomerization and reactions—are governed by an interplay of electrons and nuclei. The understanding of this interplay requires specialized simulations of coupled electronic and nuclear dynamics. However, researchers often lack specialized high-quality training in these complex methods as well as practical experience with the advanced software tools that implement them. This project meets that need by offering intensive training through four summer schools focused on the cyberinfrastructure (CI) for nonadiabatic quantum dynamics (NAQD) simulations and their integration with machine learning (ML) tools and excited-state electronic structure calculations. Online educational materials and a new university course will expand the project’s reach, helping to equip students and researchers across the country with the skills to use the cutting-edge computational tools for accurate modeling of broad range of quantum dynamics phenomena in complex systems. By building a stronger and better-prepared scientific workforce, by broadening participation, and by facilitating the adoption of the advanced CI for N

## Key facts

- **NSF award ID:** 2519325
- **Awardee organization:** SUNY at Buffalo (NY)
- **SAM.gov UEI:** LMCJKRFW5R81
- **PI:** Alexey V Akimov
- **Primary program:** 01002526DB NSF RESEARCH & RELATED ACTIVIT
- **All programs:** CI Training and Professionals
- **Estimated total:** $500,000
- **Funds obligated:** $500,000
- **Transaction type:** Standard Grant
- **Period:** 09/01/2025 → 08/31/2029

## Primary source

NSF Award Search: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2519325

## Citation

> US National Science Foundation, Award 2519325, CyberTraining: Implementation: Small: Modeling Quantum Dynamics of Excited States in Materials in the Era of Machine Learning. Retrieved via AI Analytics 2026-06-08 from https://api.ai-analytics.org/grant/nsf/2519325. Licensed CC0.

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