Evaluating thermodynamic equations of state for numerically simulated materials

Summer 2017

Katherine Latimer : Physics, Chemistry

Donor: Anselm M&PS Fund
Mentor: Kristin Persson

Hi! My name is Katie and I'm majoring in Physics and Chemistry here at Cal. I am really excited about my research this summer because it combines those two subjects, which I love, as well as some math and computer science, which are also fun. My work falls under the scope of the Materials Project, a collaboration at Lawrence Berkeley National Laboratory that runs quantum mechanical simulations of many different materials on remote supercomputers and publishes the resulting data online and free to the public. By calculating just a few fundamental properties, we can discover a lot about how a certain material will behave, both on its own and in combination with others. I am examining how we can best predict the ways in which a material will change under variations in temperature and pressure - how it will shrink or expand, and at what point it will undergo phase transitions (transformations into entirely new structures). This information has countless possible applications, from basic materials science research, to geophysical studies, to battery engineering.

To the donors of the Anselm MP&S Fund: Thank you so much for making my research possible this summer. My experiences as a SURF fellow have contributed to my growth as both a scientist and a "real person" as I prepare to graduate from Berkeley and move on to the next stages of life. Working with the Materials Project group solidified my intention to pursue a PhD in materials science, likely with an emphasis on computation. This field provides a great opportunity to use my fundamental knowledge of physics and chemistry in a way that has applications for sustainable technologies such as batteries, fuel cells, and solar panels. My SURF funding allowed me the freedom to engage in activities above and beyond my everyday research. For example, I organized a summer "Math Circle" with some members of my group in which we gathered to discuss various relevant topics in mathematics such as Fourier analysis, group theory, and crystal symmetry. I also took some time between projects to read about quantum mechanical formulations relevant to the topic I was studying, which did not result directly in a "product" but gave me a greater depth of understanding of the subjects I was investigating.