I am a theoretical and computational chemist specializing in correlated electronic structure theory and atomistic modeling for extended systems. My work focuses on developing high-accuracy periodic EOM-CCSD methods and machine-learning workflows to predict properties of semiconductors and battery interfaces.
I developed and benchmarked periodic equation-of-motion coupled cluster (EOM-CCSD) methods to predict bandgaps in 12 inorganic semiconductors and insulators, achieving a mean absolute error of less than 0.5 eV compared to experimental results. I implemented composite correction and finite-size extrapolation schemes within PySCF to get converged periodic CCSD results using Gaussian basis sets. I showed that the partitioned EOM-MP2 approximation offers similar accuracy to EOM-CCSD but at a much lower computational cost. I also carried out all-electron periodic EOM-CCSD calculations in PySCF to predict K- and L-edge core binding energies in solids. I designed a cluster-based approach to enable coupled-cluster calculations on lithium metal surfaces. I established quantitative consistency between molecular CCSD and periodic DFT results. I executed extensive PySCF and Quantum ESPRESSO simulations and performed ab initio DFT calculations to model electric-field effects on O-O bond homolysis. I advanced machine-learning model development by generating fine-tuning datasets and applying MACE-MP0-based force fields to simulate solvent decomposition dynamics at lithium-metal anode interfaces. Additionally, I maintained and compiled HPC software stacks for the research group.
I enhanced the Chronus Quantum C++ codebase with four-component relativistic electronic structure capabilities, enabling accurate treatment of heavy-element and spin-orbit coupled systems. I developed recursive integral evaluation algorithms for many-body interactions, which improved numerical stability and computational performance in large-scale relativistic computations. I also formulated and integrated a four-component relativistic integral recursion scheme from Obara-Saika and Head-Gordon-Pople relationships for efficient two-electron integral computation.
I established a thermal-initiated polymerization workflow that helps reduce fluorophore quenching during expansion microscopy. This approach allows me to use less dye while still achieving high contrast and minimizing background signals and off-target binding. I verified that the modified polymerization method preserves isotropic sample expansion, ensuring quantitative fidelity in downstream imaging.
I developed an atom probe tomography (APT) method to achieve nanoscale compositional mapping of commercial NCA cathodes, enabling quantitative 3D imaging of lithium and transition metal distributions. I identified the influence of laser pulse energy and electrostatic field strength on measured stoichiometry, which improved my understanding of field evaporation mechanisms of complex oxides. I demonstrated that the variations in APT-measured composition cannot be attributed solely to charge-state ratios or Ga implantation. I contributed to establishing APT as a viable nanoscale characterization technique for lithium-ion battery cathodes.
Advanced theoretical and computational chemistry through research on the use of coupled-cluster methods on the excited-state properties of materials, core-level spectroscopy, and atomistic modeling of catalytic environments. Thesis: Correlated electronic structure theory for interfacial chemistry and excited states of extended systems.
Conducted research in chemical imaging and computational chemistry labs, gaining experience with advanced microscopy, electronic structure theory, and scientific programming.
Completed interdisciplinary training in engineering, molecular biology, and network analysis applied to biological systems.
Apart from being a theoretical chemist, I spend much of my free time staying active. I am an endurance runner, frequently clocking 7-13 miles along the Hudson River Greenway and the Central Park loop. I also enjoy exploring New York City's diverse culinary landscape to find the best local eats.
When forced indoors, I am an avid baker and home cook specializing in Vietnamese cuisine. I also follow a number of sci-fi and comedy television shows, including Star Trek, Stargate, Eureka, Silicon Valley, Veep, and Succession.