Experience

Skills

• Python
• Azure
• Git
• DevOps
• Bicep
• Ansible
• Docker
• C++

Quantum Software Engineer

Microsoft

Jul 2023 - Present

Redmond, Washington, United States

• Developed and maintained a variety of software tools for the deployment and maintenance of the Azure Quantum Elements platform (a high performance computing platform for chemistry and materials science).
• Administered high performance computing clusters on behalf of customers and provided direct support to chemisry and materials scientists using the platform.
• Implemented chemistry workflows as apps on Azure Quantum Elements.
• Collabored with diverse teams on many projects.

Computational Chemistry Cloud Admin/Dev

Microsoft - Contract (Protingent Inc.)

Apr 2022 - Jul 2023

Redmond, Washington, United States

• Implemented complex workflows for the study of multireference quantum chemistry calculations in a cloud-native environment to facilitate quantum computing research.
• Designed and implemented Aiida plugins (Python) for the robust and efficient implementation of scientific workflows.
• Implemented pipelines in Azure for continuous integration and creation of container images using a variety of technologies including Azure Pipelines, Docker, Git and CMake.
• Created Docker and Singularity images to facilitate cross-platform calculations for complex software packages.
• Facilitated technology transfer of state-of-the-art software from research teams to a commercial setting including benchmarking and improving the build system to make it more robust and suitable for a cloud-native environment.
• Implemented Spack recipes for building code in a high-performance computing environment.
• Performed code reviews and contributed to the open-source ecosystem.

Postdoctoral Researcher

University of Washington

Jul 2020 - Apr 2022

Seattle, Washington, United States

• Collaborated with a team of roughly 20 developers on an open-source software package (Chronus Quantum) using Git, CMake, and Google Tests.
• The code can be found at: chronusq.
• Presented at bi-weekly code maintenance meetings to discuss code integration.
• Lead and supervised graduate students in innovative research projects leading to both publications and new software.
• Designed and implemented general complex algorithms for scientific computation using object-oriented programming, high performance libraries and data structures from the C++ Standard library.
• Completed independent scientific research projects on novel computational methods.
• Implemented a constrained nonlinear optimization algorithm that led to more than 10 times the number of states to be computable.
• Increased the performance of an algorithm by 1.6 times using a novel screening technique.
• Refactored more than 2000 lines of code for a core component so that it can simultaneously be used for more than 4 disparate methods by designing a more generalized interface.
• Implemented software in a variety of programming environments including Linux and MacOS.

Postdoctoral Researcher

Jilin University · Full-time

Jun 2018 - Jul 2020

Changchun, Jilin, China

• Performed initial implementation of the constrained optimization algorithm in Chronus Quantum.
• Designed and implemented a scalable data pipeline for the analysis of molecular simulation data.
• Implemented computational methods using Fortran into a large software package (CHARMM) that enabled the computation of millions of data points.
• Derived novel algorithms for the calculation of matrix elements that properly include physical symmetry.
• Performed data analysis on data sets (10GB-1TB) using both Fortran and Perl.

Education

University of Minnesota

Doctor of Philosophy - PhD, Chemistry

2013 - 2018

Minneapolis, Minnesota, United States

Thesis Title: Development of Multistate Density Functional Theory for Photochemistry and Vibrational Dynamics Using Quantum Vibration Perturbation Theory

University of Minnesota

Masters of Science, Chemistry

2013 - 2015

Minneapolis, Minnesota, United States

Philadelphia University

Bachelor of Science, Chemistry

2008 - 2012

Philadelphia, Pennsylvania, United States

Publications

1. Unsleber, J. P.; Liu, H.; Talirz, L.; Weymuth, T.; Mörchen, M.; Grofe, A.; Wecker, D.; Stein, C. J.; Panyala, A.; Peng, B.; Kowalski, K.; Troyer, M.; Reiher, M. High-Throughput Ab Initio Reaction Mechanism Exploration in the Cloud with Automated Multi-Reference Validation. J. Chem. Phys. 2023, 158 (8), 084803 https://doi.org/10.1063/5.0136526.
2. Grofe, A.; Li, X. Relativistic Nonorthogonal Configuration Interaction: Application to L2,3-Edge X-Ray Spectroscopy. Phys. Chem. Chem. Phys. 2022 https://doi.org/10.1039/D2CP01127A.
3. Zhao, R.; Shirley, J. C.; Lee, E.; Grofe, A.; Li, H.; Baiz, C. R.; Gao, J. Origin of Thiocyanate Spectral Shifts in Water and Organic Solvents. J. Chem. Phys. 2022, 156 (10), 104106 https://doi.org/10.1063/5.0082969.
4. Grofe, A.; Zhao, R.; Wildman, A.; Stetina, T. F.; Li, X.; Bao, P.; Gao, J. Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. J. Chem. Theory Comput. 2021, 17, 277–289 https://doi.org/10.1021/acs.jctc.0c01049.
5. Cong, Y.; Zhai, Y.; Yang, J.; Grofe, A.; Gao, J.; Li, H. Quantum Vibration Perturbation Approach with Polyatomic Probe in Simulating Infrared Spectra. Phys. Chem. Chem. Phys. 2021. https://doi.org/10.1039/d1cp04490g.
6. Han, J.; Grofe, A.; Gao, J. Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes. Inorg. Chem. 2021. https://doi.org/10.1021/acs.inorgchem.1c01367.
7. Zhao, R.; Grofe, A.; Wang, Z.; Bao, P.; Chen, X.; Liu, W.; Gao, J. Dynamic-Then-Static Approach for Core Excitations of Open-Shell Molecules. J. Phys. Chem. Lett. 2021, 7409–7417 https://doi.org/10.1021/acs.jpclett.1c02039.
8. Grofe, A.; Gao, J.; Li, X. Exact-Two-Component Block-Localized Wave Function: A Simple Scheme for the Automatic Computation of Relativistic ΔSCF. J. Chem. Phys. 2021, 155 (1), 014103 https://doi.org/10.1063/5.0054227.
9. Yang, L.; Grofe, A.; Reimers, J. R.; Gao, J. Source Code, Input Data, and Sample Output Concerning the Application of Multistate Density Functional Theory to the Singdoublet and Tripdoublet States of the Ethylene Cation. Data in Brief 2020, 28. https://doi.org/10.1016/j.dib.2019.104984.
10. Yin, H.; Li, H.; Grofe, A.; Gao, J. Active-Site Heterogeneity of Lactate Dehydrogenase. ACS Catal. 2019, 9 (5), 4236–4246 https://doi.org/10.1021/acscatal.9b00821.
11. Yang, L.; Grofe, A.; Reimers, J.; Gao, J. Multistate Density Functional Theory Applied with 3 Unpaired Electrons in 3 Orbitals: The Singdoublet and Tripdoublet States of the Ethylene Cation. Chem. Phys. Lett. 2019, 736 (August). https://doi.org/10.1016/j.cplett.2019.136803.
12. Liu, M.; Chen, X.; Grofe, A.; Gao, J. Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition. J. Phys. Chem. Lett. 2018, 6038–6046 https://doi.org/10.1021/acs.jpclett.8b02472.
13. Grofe, A.; Qu, Z.; Truhlar, D. G.; Li, H.; Gao, J. Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory. J. Chem. Theory Comput. 2017, 13, 1176–1187 https://doi.org/10.1021/acs.jctc.6b00733.
14. Olson, C. M.; Grofe, A.; Huber, C. J.; Spector, I. C.; Gao, J.; Massari, A. M.; Olson, C. M.; Grofe, A.; Huber, C. J.; Spector, I. C.; Gao, J. Enhanced Vibrational Solvatochromism and Spectral Diffusion by Electron Rich Substituents on Small Molecule Silanes Enhanced Vibrational Solvatochromism and Spectral Diffusion by Electron Rich Substituents on Small Molecule Silanes. J. Chem. Phys. 2017, 147, 124302 https://doi.org/10.1063/1.5003908.
15. Grofe, A.; Chen, X.; Liu, W.; Gao, J. Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory. J. Phys. Chem. Lett. 2017, 8 (19), 4838–4845 https://doi.org/10.1021/acs.jpclett.7b02202.
16. Gao, J.; Grofe, A.; Ren, H.; Bao, P. Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. J. Phys. Chem. Lett. 2016, 7, 5143–5149 https://doi.org/10.1021/acs.jpclett.6b02455.
17. Xue, R.-J. J. R.-J. R. J.; Grofe, A.; Yin, H. H.; Qu, Z.; Gao, J.; Li, H. Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules. J. Chem. Theory Comput. 2016, 13 (1), 191–201 https://doi.org/10.1021/acs.jctc.6b00733.