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Derek Vigil-Fowler

Research Scientist: High Performance Computing

Derek.Vigil-Fowler@nrel.gov | 303-384-6635

Dr. Vigil-Fowler is an expert in high performance computing and high-fidelity simulation methods for materials physics and chemistry, with particular expertise in post-DFT, high accuracy methods such as the GW approximation for electronic structure and random phase approximation (RPA) total energies for total energies and reaction energetics. He has done pioneering work on pushing the state of the art in computational methods, including efficient methods for including the effects of substrates on electronic structure in a computationally tractable way, novel parallelization schemes for GW/RPA calculations, improving threaded performance and parallel I/O of the the BerkeleyGW package for exascale applications,  and recent work on calculating RPA total energies on complex surface chemistry. He is a developer of the massively-parallel BerkeleyGW computational package. 

Dr. Vigil-Fowler is currently applying his expertise in high performance computing to his traditional area of expertise (materials science and chemistry), as well as branching out to applications in wind turbine simulation, power systems, and data science.

Research Interests

High performance computing

Dense linear algebra 

Massively-parallel computing 

Parallel I/O 

Data science and machine learning 

Computational catalysis 

Electronic structure

Education

Ph.D., Physics, University of California, Berkeley 

M.A., Physics, University of California, Berkeley 

B.S., Physics, University of Illinois 

Featured Publications

"Preparing an Excited-State Materials Application for Exascale," Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability (2017)

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations, Chemistry of Materials (2017) 

Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn1−xCaxSe, Journal of Materials Chemistry A (2017)

Dispersion and line shape of plasmon satellites in one, two, and three dimensions, Physical Review B (2016)

Satellite band structure in silicon caused by electron-plasmon coupling, Physical Review B (2015)

Numerical integration for ab initio many-electron self energy calculations within the GW approximation, Journal of Computational Physics (2015)

Ab initio study of hot electrons in GaAsProceedings of the National Academy of Sciences (2015)

Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon, Physical Review Letters (2014)

Satellite structures in the spectral functions of the two-dimensional electron gas in semiconductor quantum wells: A GW plus cumulant study, Physical Review B (2014)

Physical Origin of Satellites in Photoemission of Doped Graphene: An Ab Initio GW Plus Cumulant Study, Physical Review Letters (2013)