Quantifying Uncertainty in First Principles Materials Science Computer Models

Add to your list(s) Download to your calendar using vCal

• Reese, CS (Brigham Young University)
• Friday 09 September 2011, 09:30-10:00
• Seminar Room 1, Newton Institute.

If you have a question about this talk, please contact Mustapha Amrani.

This talk has been canceled/deleted

Environmental and economic industry relies on high-performance materials such as lightweight alloys, recyclable motor vehicle and building components, and high efficiency lighting. Material properties as expressed through crystal structure is crucial to this understanding. Based on first-principles calculations, it is still impossible in most materials to infer ground-state properties purely from a knowledge of their atomic components. Many methods attempt to predict crystal structures and compound stability, we explore models which infer the existence of structures on the basis of combinatorics and geometric simplicity. Computational models based on these first physics principles are called VASP codes. We illustrate the use of a statistical surrogate model to produce predictions of VASP codes as a function of a moderate number of VASP inputs.

This talk is part of the Isaac Newton Institute Seminar Series series.

This talk is included in these lists:

This talk is not included in any other list

Note that ex-directory lists are not shown.