Julia Roma, Anh Tran, Bryce M. Westheimer, Emilie Guidez, Hai Lin
Hierarchical Mixed QM/MM: Hierarchical Permuted Adaptive Partitioning
In preparation
Publications
Peer-reviewed work focused on fragment-based quantum chemistry, extreme-scale electronic structure, and the software that supports those calculations.
View on Google ScholarIn Preparation
2025
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
Introduces hierarchical truncation schemes for many-body expansion potentials.
2024
Peng Xu, Bryce M. Westheimer, Megan Schlinsog, et al.
The Effective Fragment Potential: An Ab Initio Force Field
Comprehensive Computational Chemistry (Elsevier)
Summarizes the modern EFP framework, including recent GPU-portable implementations.
DOI: 10.1016/B978-0-12-821978-2.00141-02023
Jorge 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
Introduces EXESS platform with >94% efficiency on 27,600 GPUs.
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
Documents GAMESS modernization, GPU-accelerated kernels, and HPC interoperability.
DOI: 10.1021/acs.jctc.3c003792022
Bryce 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
Formally exact treatment for covalent connections, eliminating ad hoc link atom schemes.
DOI: 10.1021/acs.jpca.2c040152021
Bryce 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
Derives X-NOMO hierarchy with near-linear scaling for large molecular clusters.
DOI: 10.1063/5.00648642020
Giuseppe 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
Reviews major GAMESS advances including EFP/FMO enhancements and hybrid parallelism.
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
Surveys quantum chemistry software evolution on emerging hardware architectures.
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: 10.1145/3200947.3200949