How can one predict a material’s behavior on the molecular and atomic levels, at the shortest timescales? What’s the best way to design materials to make use of their quantum properties for electronics and information science?

These broad, difficult questions are the type of inquiries that UC Santa Barbara theorist Vojtech Vlcek and his lab will investigate as part of a select group of scientists chosen by the U.S. Department of Energy (DOE) to develop new operating frameworks for some of the world’s most powerful computers. Vlcek will be leading one of five DOE-funded projects — to the tune of $28 million overall — that “will focus on computational methods, algorithms and software to further chemical and materials research, specifically for simulating quantum phenomena and chemical reactions.”