Opportunity at National Institute of Standards and Technology (NIST)
Virtual Measurements from Quantum Chemistry
Material Measurement Laboratory, Chemical Sciences Division
Please note: This Agency only participates in the February and August reviews.
|Irikura, Karl K.
|Kacker, Raghu N.
A measurement is the estimated value of a quantity plus a quantitative estimate of its uncertainty. A “virtual measurement” is a measurement produced by computation or simulation. The goal of this project is to determine the uncertainties associated with predictions from quantum chemistry calculations. Previous work focused on scaling factors, with associated uncertainties, for vibrational frequencies from ab initio and density-functional calculations.
Computational chemistry; Computational model; Metrology; Quantum chemistry; Uncertainty;
Open to U.S. citizens
Open to Postdoctoral applicants