Citrine Informatics
Big Data and Quantum Mechanics
Goals
Leverage advances in machine learning and data analytics to enable faster and more accurate calculations of chemical properties using quantum-mechanical techniques such as density functional theory (DFT).
Issues Involved or Addressed
High-throughput system for submission and management of DFT calculations; Automated data capture and integrated data analysis system; Interactive visualization of high-dimensional electron density descriptor data; Implementation of algorithms for fusion of distinct exchange-correlation approximations; Uncertainty quantification and propagation for exchange-correlation approximations.
Methods and Technologies
Academic Majors of Interest
Preferred Interests and Preparation
Meeting Schedule & Location
Time:
10:10-11:00
Day:
Wed
Location:
VL-483B
Team Advisors
Andrew Medford
Sponsor(s)
Citrine Informatics