Ab Initio Methods for Simulating Time-Resolved Magnetic Circular Dichroism

NSF Award Search · 01002526DB NSF RESEARCH & RELATED ACTIVIT · $600,000 · view on nsf.gov ↗

Abstract

Xiaosong Li of the University of Washington is supported by the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop advanced computational methods for understanding quantum phenomena driven by magnetic fields. These magnetic-field-induced processes are fundamental to breakthroughs in chemical transformations, quantum materials, and quantum information science, with broad applications that can benefit society. Xiaosong Li will simulate microscopic quantum dynamics on experimentally relevant time scales, enabling deeper insight into how magnetic fields control molecular and electronic behavior. The new methods will provide a foundation for the rational design of next-generation quantum technologies and energy-efficient materials. In addition to advancing scientific knowledge, this research supports interdisciplinary education and training at the interface of inorganic, physical, theoretical, and materials chemistry. Undergraduate and graduate students involved in the project will gain hands-on experience in computational science and high-performance software development, equipping them with essential skills for careers in science, engineering, and education. Xiaosong Li will establish a rigorous first-principles framework for modeling time-resolved magnetic circular dichroism (MCD) spectroscopy. At its core is the development of a relativistic, time-dependent multiconfigurational approach capable of simulating MCD spectral evo

Key facts

NSF award ID
2515209
Awardee
University of Washington (WA)
SAM.gov UEI
HD1WMN6945W6
PI
Xiaosong Li
Primary program
01002526DB NSF RESEARCH & RELATED ACTIVIT
All programs
CDS&E, ADVANCED SOFTWARE TECH & ALGOR, COMPUTATIONAL SCIENCE & ENGING
Estimated total
$600,000
Funds obligated
$600,000
Transaction type
Standard Grant
Period
09/01/2025 → 08/31/2028