Faces of HPC: Michael Ruggiero

Tell us a bit about yourself – where you’re from, what you’ve studied and where, and what some of your outside interests are.

I am a proud New Yorker, born and raised on Long Island (about 20 miles from New York City…and less than a mile from the beach!), and educated in upstate New York. Most people don’t realise that New York is a very big state, my schools were over 4 hours drive from New York City, so there’s so much more to the state than the City. After 25 years of living in New York I decided it was time to get out, and so I pursued a postdoctoral fellowship in the Terahertz Applications Group within the Department of Chemical Engineering and Biotechnology at the University of Cambridge. During my time at Cambridge I had many opportunities to explore the world through science, which is one of the best things about being a scientist in my opinion. I really cherish all of the wonderful people that I’ve met and some of the great science that I’ve worked on with our many collaborators, it has really been an amazing experience. After almost three years at Cambridge, I left (old) England for New England, where I am now an assistant professor at the University of Vermont in Burlington, Vermont (the same place Bernie Sanders is from!). 

I’m officially a physical chemist, I guess, having studied in chemistry programs throughout my educational career. However, I have always been interested in how all of the fundamental concepts fit into the greater scheme of things, which is why I’ve always been interested in other topics such as physics, computer science, and biology. Offically, I am both an experimentalist and a theorist, and this has been one of the most valuable things about my career. When I first started my PhD there was still some disconnect between these two fields, but over the course of the last five years or so I’ve observed a dramatic shift, where now even the staunchest of experimentalists are turning to theoretical tools to interpet their data, something that is really wonderful to see occurring. I’m a strong believer that the best science comes from interdisciplinary collaboration, so being at the intersection of experiment and theory really has opened up so many cool results for us over the years, and I’m excited to see where things go moving forward.

What is your current job? Describe what you do in HPC. Is this your main interest, or something you fell into?

I am currently an Assistant Professor at the University of Vermont, where I am heading my own research group focused on marrying experimental and theoretical results. In layman’s terms, my work involves using energy, in the form of far-infrared radiation, to look at the way atoms and molecules move within materials. This is a powerful technique because there are some important rules about the way molecules can vibrate - they can only move along very specific paths due to the laws of quantum mechanics, and these paths are very important for the way materials act on a bulk scale. We know that particular motions correspond to pathways that lead to good, and bad, outcomes, like leading to degradation of drugs, or increasing the semiconducting efficiency of solar panels, and so understanding these phenomena has very powerful implications. The problem is that for most molecules larger than a couple of atoms, predicting which pathways are present is difficult (well, really it’s impossible!), and therefore we need to use computational methods for determining them. This is where HPC comes in, allowing us to model and describe increasingly more complex materials, leading to a round level of understanding. For assigning and interpreting the data, we mainly use density functional theory (DFT) techniques, primarily CRYSTAL and CP2k. Over the years I have used these tools straight out of the box, but at the same time I have been actively contributing to the development of DFT methods, with specific attention to more accurately capturing the low-frequency dynamics found in materials. Overall, in my experience, the combination of experimental measurements with results from HPC really enable a great deal of information to be learned and is a natural fit for future work.

How did you become interested in HPC? Briefly describe your path into HPC.

I have always used theoretical chemistry tools throughout my career, but it wasn’t until moving to the UK that I really started to push the boundaries of what we could traditionally do with local machines. The need for HPC is really great, especially when we want to study ‘real’ systems, and by ‘real’ I mean large pharmaceutical compounds and biomolecular systems. These types of calculations have typically been off limits for very high accuracy simulations because of the large system sizes, which requires lots of computational resource, and even five years ago it would’ve been very difficult to study them. But over the past five years the great strides made in HPC resources have enabled us to really push the envelope of the materials that we can study, and now work that would’ve been very difficult is more or less routine – all thanks to the advances in HPC resources. It is a really exciting time to being working in this field, every day brings a new set of discoveries!

As part of this project we want to celebrate the diversity of HPC, in particular to promote equality across the nine “protected” characteristics of the UK Equality Act, which are replicated in world-wide equality legislation. Do you feel an affiliation with this matter, and if so how has this interacted with or impacted your job in the HPC community?

One of the wonderful things about science (including HPC) is the interaction with other humans who are passionate about what they do. Over the years I have been exposed to so many different cultures, made friends in places I never even knew existed, spent holidays in foreign countries with foreign traditions, and really explored what it means to be a human working on this planet. I think the great thing about what I do is this human connection, and really trying to foster an inclusive environment that promotes diversity. Recognizing that everyone is different and embracing that can be a really wonderful thing, and this is something that can lead to fantastic results, both personally and professionally, and I am looking forward to continuing to grow and meet people different from me for a very long time!  

Is there something about you that’s given you a unique or creative approach to what you do?

I think the ultimate goal of what I do, and something I try to tell my research students as well, is that by using the tools at our disposal we should be able to completely explain what is going on in front of us at the most fundamental of levels. So, if I measure something in the lab, and it’s an interesting result, I want to be able to explain that, and that is exactly where HPC comes in. It really is amazing what we can learn by taking a step back and really digging into a problem, coupled with the experimental resources that we have, and every day we are finding out new and exciting things about the world around us. It’s really a lot of fun!

Were there any challenges when you first entered the field? How have you overcome these, or do they continue to challenge you?

The biggest challenge for me was learning (and deciding) how to use all of the different HPC tools and software packages available. Everything I have done is mostly self-taught (or self-motivated learning), and while that worked for me it might be a struggle for others. I was very lucky that I have always had a lot of support from PIs, who have either let me have time to learn or dedicated time and money to send me to workshops and conferences to meet people who were willing to help me learn. But I think moving forward it would be great to see some of these topics, i.e. programming, taught a bit more in mainstream curricula, I think that is really what is necessary to break this field wide open. That, and better documentation on the side of some of the software packages out there!

What’s the best thing about working in HPC?

The people. I love going to meetings and putting faces to names, and really interacting with the folks that make all of these things happen. Almost every time I have had a question and sent an email to someone new, they have always been willing to help out, even with some of the sillier questions I’ve ended up having over the years! The people are all really friendly and always open to help, which makes it a fun place to work. And it’s always exciting hearing how people are taking your work and adapting it for other purposes, so seeing everything happen right in front of your eyes is a really cool thing.

If there’s one thing about HPC you could change, what would it be?

I think the biggest challenge is the language barrier between people who have been using HPC for years and those who are new to the field. I think that in many cases it’s easy to forget that not everyone has coding experience, or understands the complexities of compiling code, and therefore sometimes things get lost in translation. I think that bringing in more beginner workshops, and I mean from the very ground up, would be a great first step for exposing a larger population to HPC. That, and getting more time on HPC resources, we could always use more processors and computing time!!!!

What’s next for you in HPC – where does your career lead you?

Using HPC has become a core part of my research program, and something that I see myself, and my future group, using indefinitely. I am currently building my own research program, and I’ve made the use and development of HPC tools a central part of my plan. I hope that at a minimum I can keep helping to bridge the gap between experimental work and theoretical simulations, and really show how these two techniques can be combined to yield really valuable information about the world around us. But it’s really about getting the next generation of scientists (and the next, and the next…) excited about these tools, and I hope that I can continue to inspire throughout the rest of my career!