Virtual Measurements from Quantum Chemistry
This project aims to quantify the uncertainty in quantum chemistry predictions, building on prior work with vibrational frequency scaling factors.
This grant is no longer accepting proposals
NRC Research Associateship Programs has archived this opportunity.
Funder: NRC Research Associateship Programs
Due Dates: February 1, 2025 | May 1, 2025 | August 1, 2025 | November 1, 2025
Funding Amounts: Base stipend approximately $82,764/year with $3,000 travel allowance; typical appointment duration 2 years.
Summary: Postdoctoral fellowship to quantify uncertainties in quantum chemistry predictions, focusing on vibrational frequency scaling factors from ab initio and density-functional calculations.
Key Information: Open to U.S. citizens with a Ph.D. earned within the last 5 years; research conducted onsite at NIST in Gaithersburg, MD.
Description
This postdoctoral research opportunity at the National Institute of Standards and Technology (NIST) under the NRC Research Associateship Programs focuses on "Virtual Measurements from Quantum Chemistry." The project aims to determine and quantify the uncertainties associated with predictions from quantum chemistry calculations. Specifically, it builds on previous work involving scaling factors and their uncertainties for vibrational frequencies derived from ab initio and density-functional theory (DFT) calculations.
A "virtual measurement" refers to a measurement produced by computational simulation rather than physical experimentation. This fellowship supports research that advances computational chemistry, metrology, and uncertainty quantification in quantum chemical predictions, which are critical for improving the reliability and accuracy of computational models used in chemical sciences.
The research is conducted within NIST's Material Measurement Laboratory, Chemical Sciences Division, located in Gaithersburg, Maryland.
