Meet Software Scientist: Dr. Benjamin Pritchard!

Turn back the calendar about 15 years and picture Dr. Benjamin Pritchard wielding up to a half dozen tennis balls or juggling pins on a street corner near the Rochester Institute of Technology, rarely missing a catch.  While his juggling skills might not have impressed female onlookers quite to the degree he’d anticipated (or earned sufficient donations to offset tuition costs), Ben’s love of the sport continues to this day.  When adequately prodded, he’s been known to resurrect those skills at the MolSSI with tennis balls kept on hand to entertain the occasional visiting canine. Now, however, as the MolSSI’s Deputy Lead Software Scientist, his juggling talents are put to far better use in managing a range of core projects and advising several Software Fellows.

Benjamin Pritchard’s interest in computational science took root while working on his B.S. in General Chemistry from the Rochester Institute of Technology. He then joined the research group of Dr. Jochen Autschbach as a PhD candidate at the University at Buffalo, where his research focused largely on the computation of paramagnetic nuclear magnetic resonance (NMR) using density functional theory. As a postdoc at Virginia Tech, he worked with Prof. T. Daniel Crawford in developing a density-fitting library (PANACHE), after which he joined Prof. Edmond Chow’s research group at Georgia Tech to assist in expanding a vectorized electron-repulsion integral library (simint).

Ben was among the first join MolSSI as a Software Scientist in March 2017, where he was soon tasked with leading the migration and curation of the Basis Set Exchange (BSE), originally created at the Pacific Northwest National Lab/Environmental Molecular Sciences Laboratory (PNNL/EMSL). Highly-utilized by both developers and end users, Ben collaborated with MolSSI Software Scientist, Doaa Altarawy, and with the original BSE developers in improving the provenance and reproducibility of calculations via unique identifiers, resulting in improved curation and reliability of the raw data.  Now well established, BSE is currently accessed by well over 10,000 visitors a month.  Late last year, Ben and Doaa published a paper on the BSE, discussing the decision to rewrite the BSE, the new architecture and design, and the new features that have been added.

Most recently, Ben has assumed leadership over the further expansion and management of the QCArchive Project, a central source to compile, aggregate, query, and share quantum chemistry data.  Developed by a team of MolSSI software scientists led by Daniel Smith in 2018, QCArchive provides support to the broader computational molecular sciences communities in bringing together expertise in Big Data management, software development and deployment expertise, and infrastructure control that individual research groups may not have on their own.  Another research thrust involves contributing to MolSSI’s Integral Reference Project, which provides both reference data and reference implementations of common integrals found in computational chemistry.

Another ball Ben keeps in the air involves the ongoing mentoring of his two MolSSI Software Fellows: Samuel Greene and Yuan Yao.  When asked about his interactions with Ben, Sam, a PhD candidate at Columbia University and 2020 Investment Software Fellow, stated:  “I’m a very hands-on learner, so I appreciate Ben’s willingness to engage in detailed discussions about my code and the inner workings of C++. I’ve gained so much practical experience in a variety of areas since I’ve started working with him.”  Similarly, Yuan, a graduate student at Cornell and a 2020 Seed Software Fellow, had this to say about his interactions with Ben:  “So knowledgeable about programming and always so happy to listen to whatever difficulties I might be encountering and give suggestions!”  Ben also plays a significant role in the educational mission of the MolSSI, teaching C++ during the Institute’s Software Best Practices Bootcamps held around the country and in Blacksburg.

Anyone who knows Ben Pritchard well—as this writer does—knows him to be both interesting and interested.  When not focused on his computer screen wearing headphones (likely playing classical music), Ben engages in genealogical research, is a skilled cook, holds a general-class amateur radio license, and remains a dedicated student of the piano, with three recitals to his credit.  Thus, put aside any stereotypical image of the quasi-nerdy software scientist hunched over a computer screen for hours on end.  It just doesn’t apply to this gifted, engaging, and supportive young scientist.