Curriculum Vitae
Open to OpportunitiesBryce M. Westheimer, PhD - Scientific software developer and researcher specializing in computational chemistry and high-performance computing.
Experience
Postdoctoral Fellow
University of Colorado Denver
Co-advised by Professors Emilie Guidez and Hai Lin. Leading method development for multi-layer adaptive partitioning (MAP) and accelerator-aware electronic structure workflows.
Postdoctoral Research Associate
Ames National Laboratory
Advanced extreme-scale GAMESS development for heterogeneous supercomputing architectures.
Graduate Research Assistant
Gordon Group, Iowa State University
Developed treatments of interfragment covalent bonds, scalable non-orthogonal MO expansions, and contributed to GAMESS.
Undergraduate Researcher
Prody Lab, Western Washington University
Built computational pipelines for structural biology and spectroscopy projects.
Education
Ph.D., Physical Chemistry
Iowa State University
Dissertation: Developments in fragment-based quantum chemistry: Flattening the curve (advisor: Mark S. Gordon)
B.S., Chemistry
Western Washington University
A.S., Chemistry
Clark College
Selected Publications
Julia Roma, Anh Tran, Bryce M. Westheimer, Emilie Guidez, Hai Lin
Hierarchical Mixed QM/MM: Hierarchical Permuted Adaptive Partitioning
In preparation
Bryce M. Westheimer, Mark S. Gordon, Emilie B. Guidez, Hai Lin
Hierarchical Truncations for Many-body Expansion Potentials
Journal of Chemical Theory and Computation, submitted 2025
Peng Xu, Bryce M. Westheimer, Megan Schlinsog, et al.
The Effective Fragment Potential: An Ab Initio Force Field
Comprehensive Computational Chemistry (Elsevier), 2024
DOI: 10.1016/B978-0-12-821978-2.00141-0Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, ... Bryce M. Westheimer, et al.
Toward an extreme-scale electronic structure system
The Journal of Chemical Physics, 159(4), 044112, 2023
DOI: 10.1063/5.0156399Federico Zahariev, Peng Xu, Bryce M. Westheimer, et al.
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures
Journal of Chemical Theory and Computation, 19(20), 7031-7055, 2023
DOI: 10.1021/acs.jctc.3c00379Bryce M. Westheimer, Mark S. Gordon
General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds
The Journal of Physical Chemistry A, 126(39), 6995-7006, 2022
DOI: 10.1021/acs.jpca.2c04015Bryce M. Westheimer, Mark S. Gordon
Scalable ab initio fragmentation methods based on a truncated expansion of the non-orthogonal molecular orbital model
The Journal of Chemical Physics, 155(15), 154101, 2021
DOI: 10.1063/5.0064864Giuseppe M. J. Barca, Colleen Bertoni, ... Bryce M. Westheimer, et al.
Recent developments in the general atomic and molecular electronic structure system
The Journal of Chemical Physics, 152(15), 154102, 2020
DOI: 10.1063/5.0005188Mark S. Gordon, Giuseppe M. J. Barca, ... Bryce Westheimer
Novel Computer Architectures and Quantum Chemistry
The Journal of Physical Chemistry A, 124(23), 4557-4582, 2020
DOI: 10.1021/acs.jpca.0c02249Conference Proceedings
Vaibhav Sundriyal, Masha Sosonkina, Bryce M. Westheimer
Comparing Frequency Scaling Efficacy on Different Memory Technologies
2019 Spring Simulation Conference (SpringSim)
DOI: 10.23919/SpringSim.2019.8732866Vaibhav Sundriyal, Masha Sosonkina, Bryce M. Westheimer, Mark S. Gordon
Comparisons of Core and Uncore Frequency Scaling Modes in Quantum Chemistry Application GAMESS
2018 Spring Simulation Conference (HPC Track)
DOI: 10.1145/3200947.3200949Selected Presentations
Subsystem-local resolution of the identity: Novel methods for exchange repulsion effects in intermolecular interaction methods
ACS Fall 2024, PHYS Division, San Francisco, CA
August 2024
Addressing the Complexity of Correlated Quantum Many-Body Problems by Embedding & Downfolding
ACS Fall 2024 Symposium
August 2024
Awards & Fellowships
Software Projects
autofragment
Automatic molecular fragmentation for fragment-based quantum chemistry
LibAccInt
OpenMP and GPU accelerated integral calculations for quantum chemistry
Distributed Template Library
STL-like ergonomics for distributed and heterogeneous computing
GAMESS
General Atomic and Molecular Electronic Structure System
RCChem
Modular quantum chemistry package in Rust