Andrew Simmonett - Senior Staff Scientist at QC Ware Corp.

Andrew Simmonett

Senior Staff Scientist at QC Ware Corp.

Virginia, United States

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Summary

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Rockstar

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Top School

Andrew Simmonett is a Senior Staff Scientist with 17 years of experience building high-performance simulation and quantum chemistry software at the intersection of method development, programming, and applied research. He specializes in implementing and optimizing scientific algorithms in C++, CUDA, C, and Fortran, with notable contributions to the widely used OpenMM molecular simulation toolkit and the Psi4 electronic structure package. His work spans permanent and induced multipole models, PME spherical harmonic field calculations, analytic derivatives, and integration of external potentials—bringing both deep numerical expertise and production-grade performance engineering. Andrew has a strong research pedigree (PhD in Quantum Chemistry) and a track record of mentoring scientists while translating cutting-edge methods into robust code. Based in Virginia, he currently drives method and software development at QC Ware, bridging academic insight with practical implementation in both classical and quantum simulation contexts. An often-overlooked strength is his habit of refactoring and generalizing utilities that make scientific codebases more testable and maintainable.

17 years of coding experience

6 years of employment as a software developer

Master's Degree, Computational Chemistry, First Class, Master's Degree, Computational Chemistry, First Class at University of Nottingham

University of Georgia

Github Skills (25)

algorithm10

simulation10

algorithms10

c-language10

performance-monitor10

performance-analytics10

molecular-simulation10

simulations10

computational-chemistry10

performance-measurement10

implement10

performance-analysis10

molecular-dynamics-simulation10

numerical-methods10

nonlinear-dynamics10

Programming languages (5)

C++ShellJupyter NotebookPythonFortran

Github contributions (5)

psi4/psi4

Apr 2011 - Aug 2022

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Role in this project:

Back-end Developer & Algorithm Implementer

Contributions:149 reviews, 943 commits, 221 PRs in 11 years 6 months

Contributions summary:Andrew contributed to the development of the computational chemistry code, focusing on the implementation of electronic structure methods and integration of external potentials. Their contributions involved the development of new integrals, the implementation of analytic derivatives, and fixing bugs, demonstrating the user's expertise in computational algorithms and related source code. They also integrated a general utility library that was used in different tests throughout the code, and they updated tests to meet current standards.

physicschemistrypythonquantum-computingelectronic-structure

openmm/openmm

Jul 2015 - Mar 2021

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Role in this project:

Back-end Developer & Performance Engineer

Contributions:122 commits, 20 PRs, 136 comments in 5 years 9 months

Contributions summary:Andrew made significant contributions to the `openmm/openmm` repository, focusing on implementing and optimizing features related to spherical harmonic multipoles within the AmoebaReferenceMultipoleForce. Their work involved adding new code for permanent and induced moment energies, forces, and torques, particularly within the PME direct space. The user also refactored and cleaned existing code. Furthermore, the user was involved in implementing new PME spherical harmonic field calculations and made improvements to the direct space code.

cudamolecular-dynamicsopenmmgpusimulation

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