Graduate Student Awarded Molecular Sciences Fellowship

2019-12-12

Writer(s): Steve Scherer

Graduate student Victor H. Chavez was awarded a ‘seed’ fellowship from the Molecular Sciences Software Institute (MolSSI) that recognizes students who are developing software infrastructure that will benefit the broader field of computational molecular sciences.

Awardees receive specialized training in software design and tools, and engage in outreach and educational efforts organized by the institute.

Computational chemistry calculations are limited by system size and the use of embedding methods allows users to obtain full-system properties by performing calculations of fragments instead of on the full molecule.

“My advisor, Professor Adam Wasserman, is a leader in these embedding methods having developed Partition Density Functional Theory (PDFT). PDFT allows one of the most widely used methods, Density Functional Theory, to have a more manageable computational cost. Additionally, PDFT has been shown to fix ubiquitous errors from which density functional approximations suffer such as static correlation and delocalization errors,” Chavez explained.

“The fellowship will allow me to implement PDFT in an open-source code. These efforts will allow our group to extend the application of PDFT to systems of greater complexity such as strongly correlated systems. Additionally, the open-source nature of the code will encourage researches to produce repeatable and replicable analyses that hope will greatly benefit the embedding community,” he added.