The following upcoming sessions will be held from 1-3 p.m. in the INSCC Auditorium
- Hands-on Introduction to Python
- Part 1: Tuesday February 21st
- Part 2: Thursday February 23rd
- Numpy&Scipy: Tuesday February 28th
UPDATE - HPC upgrade of cluster OS to CentOS7 - Feb 14, 2017
Kingspeak offline. Both interactive and compute nodes will be out of service beginning March 1st at 9 a.m. - for about 1 week.
Prediction of Crystal Structures from First Principle Calculations
Using CHPC resources a team of researchers from the University of Utah and the University of Buenos Aires has demonstrated that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. The results on glycine polymorphs shown in the figure were obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. All three of the ambient pressure stable glycine polymorphs were found in the same energetic ordering as observed experimentally. The agreement between the experimental and predicted structures is of such accuracy that they are visually almost indistinguishable.
The ability to accomplish this goal has far reaching implications well beyond just intellectual curiosity. Crystal structure prediction can be used to obtain an understanding of the principles that control crystal growth. More practically, the ability to successfully predict crystal structures and energetics based on computation alone will have a significant impact in many industries for which crystal structure and stability plays a critical role in product formulation and manufacturing, including pharmaceuticals, agrochemicals, pigments, dyes and explosives.
Lund AM, Pagola GI, Orendt AM, Ferraro, MB, Facelli, JC (2015). Crystal structure prediction from first principles: The crystal structure of glycine. Chemical Physics Letters, 626, 20-24.