Prediction of bulk properties using high accuracy ab initio methods interfaced with dynamical calculations

PI Name: 
Theresa Windus
PI Email: 
theresa@fi.ameslab.gov
Institution: 
Iowa State University
Allocation Program: 
INCITE
Allocation Hours at ALCF: 
10,000,000
Year: 
2011
Research Domain: 
Chemistry

Unprecedented accuracy will be used to gain insight into properties of large systems. This research has broad implications. Specifically it aids in understanding one of our most important natural resources, water; the initial formation of cloud particles impacting global climate; and molecules that promise to revolutionize environmental remediation.