Phillip Thomas
Lawrence Berkeley National Laboratory
NERSC
Biography
Phillip is an Application Performance Engineer at NERSC. His areas of expertise include Fortran, GPU programming, and algorithms related to tackling the Curse of Dimensionality. His efforts at NERSC involve improving the performance of material science applications. Before coming to NERSC, Phillip developed compute kernels for Wave Computing in Santa Clara, California. Prior to that Phillip worked as a post-doctoral researcher in quantum reaction dynamics at Queen's University in Ontario, Canada and at Leiden University in the Netherlands. He also has experience in experimental molecular spectroscopy from a post-doctoral fellowship at The Ohio State University. Phillip's Ph.D. thesis topic was spectroscopy and simulation of reactive organic molecules.
SRP Project Title
Simulating Vibrational Spectra of Molecules
Topical Areas
Applied Computer Science; Applied Mathematics; High Performance Computing; Materials Engineering; Open Source Software; Software Engineering
Abstract
Our group is interested in simulating infrared spectra of molecules from first principles calculations. We have a code, called "MLCP", which solves the high-dimensional eigenvalue problem to generate the energy levels. We are interested in building an automated simulation pipeline which integrates MLCP with other tools to rapidly simulate vibrational spectra of new systems.
Desired Skills
High Performance Computing Programming Chemistry and/or physics
Lightning Talk Title
Simulating Vibrational Spectra of Molecules
Keywords
Fortran; python; spectroscopy; chemistry; physics; high performance computing; simulation; workflow; pipeline; automation