Big Data and Quantum Mechanics

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

  • Density Functional Theory
  • Databases
  • Automation
  • Neural Networks
  • Bayesian Statistics
  • High Performance Computing
  • Visualization
  • User Interface Design

Academic Majors of Interest

  • Chemical and Biomolecular Engineering
  • Chemistry
  • Materials Science and Engineering
  • Physics
  • Computer Science
  • Applied Mathematics
  • Statistics
  • Computational Science and Engineering
  • Computer Science

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