Hi there, I'm Ethan A. Vo 👋 I am a Ph.D. Theoretical and Computational Chemist based in New York, NY. I specialize in correlated electronic structure theory and atomistic modeling for extended systems, with a focus on developing high-accuracy methods within PySCF.
🔬 Research Focus
My work bridges the gap between software development and advanced chemical physics. I am particularly interested in:
Electronic Structure Theory: Developing and implementing periodic EOM-CCSD methods for high-accuracy predictions of semiconductor band gaps and core-level spectroscopy.
Interfacial Chemistry: Integrating machine-learned force fields and coupled-cluster methods to model catalytic environments and battery interfaces.
High-Performance Computing: Designing scalable algorithms for large-scale relativistic computations and extended systems.
🛠️ Technical Stack
Languages
Python C++ C Bash
Scientific Computing & ML
PyTorch NumPy SciPy pandas matplotlib
HPC & Workflow
SLURM Snakemake Git CMake
Math & Physics
Quantum Physics Linear Algebra Optimization FFTW BLAS/LAPACK
💻 Key Contributions & Projects
PySCF Development
Periodic EOM-CCSD: Developed and benchmarked methods for predicting bandgaps of inorganic semiconductors, achieving sub-0.5 eV mean absolute error relative to experiment.
Core-Level Spectroscopy: Implemented all-electron periodic EOM-CCSD calculations to predict K- and L-edge core binding energies in solids, incorporating natural orbital truncation and composite extrapolation.
Finite-Size Correction: Implemented composite correction schemes to obtain converged periodic CCSD results with Gaussian basis sets.
Chronus Quantum (C++)
Relativistic Chemistry: Enhanced the codebase with four-component relativistic electronic structure capabilities for heavy-element systems.
Algorithm Optimization: Developed recursive integral evaluation algorithms to improve numerical stability and performance for many-body interactions.
Battery Interface Modeling
Lithium Metal Surfaces: Designed a cluster-based approach for coupled-cluster calculations to obtain benchmark energetics of ethylene carbonate at battery interfaces.
ML Force Fields: Applied MACE-MPO-based force fields to simulate solvent decomposition dynamics at lithium-metal anode interfaces.
📚 Selected Publications
Vo, E. A., Berkelbach, T. C. (2025). Core binding energies of solids with periodic EOM-CCSD.
Vo, E. A., Wang, X., Berkelbach, T. C. (2024). Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators. J. Chem. Phys.
Zhang, B., ... Vo, E. A., et al. (2023). Electric fields drive bond homolysis. Chemical Science.
Parikh, P., ... Vo, E., et al. (2022). Nanoscale Compositional Mapping of Commercial LiNi0.8Co0.15Al0.05O2 Cathodes Using Atom Probe Tomography. J. Phys. Chem. C.
🎓 Education
Ph.D. in Chemical Physics | Columbia University (2020–2025)
Thesis: Correlated electronic structure theory for interfacial chemistry and excited states of extended systems.
B.S. in Chemistry & Bioengineering | University of Washington (2016–2020)
📫 Connect with me
🌐 Website: www.ethanvo.com
📧 Email: ethan.vo@hotmail.com