Research Interests
Computational predictions and understanding of new materials related to energy and electronics, as well as molecular structure and spectroscopies, based on the "first principles" of quantum mechanics. Much of this work is directly connected to ongoing developments of new algorithms and computational tools in the all-electron electronic structure package "FHI-aims" and in the broader “ELSI” infrastructure, both led by Volker Blum.
Selected Grants
DMREF: Collaborative Research: Hybrid Materials for Superfluorescent Quantum Emitters
ResearchPrincipal Investigator · Awarded by National Science Foundation · 2023 - 2027REU SITE: Collaborative Research: Nanoscale Detectives -- Elucidating the Structure and Dynamics of Hybrid Perovskite Systems
ResearchMentor · Awarded by National Science Foundation · 2021 - 2025Design and Validation of Defect-Resistant Multinary Chalcogenide Semiconductors for Energy Conversion
ResearchCo-Principal Investigator · Awarded by Department of Energy · 2019 - 2025Springer Materials semiconductor data for the digital world
ResearchPrincipal Investigator · Awarded by Springer-Verlag GmbH · 2021 - 2024Support for Scientific Software Development for Electronic Structure Theory
ResearchPrincipal Investigator · Awarded by Molecular Simulations from First Principles · 2021 - 2024DMREF: Collaborative Research: HybriD3: Discovery, Design, Dissemination of Organic-Inorganic Hybrid Semiconductor Materials for Optoelectronic Applications
ResearchPrincipal Investigator · Awarded by National Science Foundation · 2017 - 2023Collaborative Research: SI2-SSI: ELSI-Infrastructure for Scalable Electronic Structure Theory
ResearchPrincipal Investigator · Awarded by National Science Foundation · 2015 - 2022REU Site for Meeting the Grand Challenges in Engineering
Inst. Training Prgm or CMEMentor · Awarded by National Science Foundation · 2017 - 2022Implicit solvation approach for molecular systems
ResearchPrincipal Investigator · Awarded by Avant-garde Materials Simulation (Deutschland) GmbH · 2021 - 2022Extending the ELSI infrastructure for large-scale electronic structure calculations on GPU-accelerated HPC resources
FellowshipPrincipal Investigator · Awarded by Molecular Sciences Software Institute · 2019 - 2020GOALI: Doping Control and Processes in Metal Halide Perovskites
ResearchCo-Principal Investigator · Awarded by National Science Foundation · 2017 - 2020GAANN - Department of Chemistry
Inst. Training Prgm or CMEMentor · Awarded by Department of Education · 2015 - 2019Defect Engineering in Zinc-Blende-Type Absorbers
ResearchCo-Principal Investigator · Awarded by National Science Foundation · 2015 - 2019Understanding the interface driven magnetic properties of topological insulators using a GPU accelerated first-principles all-electron code
ResearchPrincipal Investigator · Awarded by UT-Battelle, LLC · 2016 - 2017Coupling the Dynamics of Molecules and Spins in Nuclear Magnetic Resonance for Imaging and Oil Borehole Applications
ResearchPrincipal Investigator · Awarded by American Chemical Society · 2015 - 2017Integration of FHI-aims and ATK Software for Computational Materials Science
ResearchPrincipal Investigator · Awarded by Atherton Quantum Insight, LLC · 2014 - 2014External Relationships
- Elsevier
- Fritz Haber Institute of the Max Planck Society, Berlin, Germany
- MS1P e.V.
This faculty member (or a member of their immediate family) has reported outside activities with the companies, institutions, or organizations listed above. This information is available to institutional leadership and, when appropriate, management plans are in place to address potential conflicts of interest.