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Opportunity at National Institute of Standards and Technology (NIST)

Virtual Measurements from Quantum Chemistry

Location

Material Measurement Laboratory, Chemical Sciences Division

RO# Location
50.64.61.B6751 Gaithersburg, MD

Please note: This Agency only participates in the February and August reviews.

Advisers

Name E-mail Phone
Irikura, Karl K. karl.irikura@nist.gov 301.975.2510
Kacker, Raghu N. raghu.kacker@nist.gov 301.975.2109

Description

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.

 

Keywords:
Computational chemistry; Computational model; Metrology; Quantum chemistry; Uncertainty;

Eligibility

Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants
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