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tkayq/README.md

Trine K. Quady

ORCID Google Scholar Lab Email

PhD Candidate, Theoretical Chemistry — Neuscamman Group, UC Berkeley | 2025–26 MolSSI Software Fellow | NSF GRFP Fellow

About

I develop electronic structure methods and corresponding performance-oriented scientific software for HPC systems. My work spans method development in variational Monte Carlo (VMC) and local Hartree-Fock theory. I'm especially interested in improving the efficiency of ab initio wave function theories to extend their application to larger systems and regimes where immense amounts of single point calculations are necessary.

Current Work

  • 🐻 PhD Candidate in the Neuscamman Group at UC Berkeley (Go Bears)
  • 💻 Building a efficient MKL/OpenMP-accelerated C++ electronic structure code for local Hartree-Fock and correlation methods
  • 🌱 MolSSI Software Fellow 2025–26
  • ⚛️ NSF GRFP Fellow 2022-2025

Selected Publications

Full list on Google Scholar

  • T. K. Quady and E. Neuscamman*. Approximating Hartree–Fock theory via an efficiently local reformulation arXiv preprint 2606.02474 (2026)
  • T. K. Quady, H. Tuckman, and E. Neuscamman*. Aufbau suppressed coupled cluster as a post-linear-response method J. Chem. Theory Comput. 21(18), 8843–8852 (2025). DOI: 10.1021/acs.jctc.5c01027
  • T. K. Quady and E. Neuscamman*. Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte Carlo Mol. Phys. e2579877 (2025). DOI: 10.1080/00268976.2025.2579877
  • T. K. Quady`, S. Bumann`, and E. Neuscamman*. Method-independent cusps for atomic orbitals in quantum Monte Carlo J. Chem. Phys. 162, 104104 (2025). DOI: 10.1063/5.0251922 `Equal contributions

Toolkit

C++ Python Bash CMake OpenMP Intel MKL Git Linux Claude Mathematica

Quantum chemistry packages: PySCF · Psi4 · Q-Chem · ORCA

Numerical libraries: Intel MKL (BLAS/LAPACK) · Eigen · NumPy / SciPy

HPC: SLURM, Intel oneAPI/VTune profiling

Selected Repositories

  • MolSSI-portfolio — C++/Python software samples from PhD research, prepared for the 2025 MolSSI Software Fellowship application

  • CGAOWS - C++/Python software package to add Slater-type cusps to Gaussian-type orbitals for real-space orbital evaluate in variational Monte Carlo

Honors & Awards

  • 18th ICQC 2026 Satellite Best Poster Award
  • MolSSI Software Fellowship, 2025–2026
  • WATOC 2025 Best Poster Award, 13th WATOC Congress
  • NSF Graduate Research Fellowship, 2022–2025
  • Sigma Xi Honors Society Member, since 2025

Contact

Email ORCID Google Scholar Lab Website

Popular repositories Loading

  1. MolSSI-portfolio MolSSI-portfolio Public

    Portfolio of previous software development projects for the 2025 MolSSI Software Fellowship

    C++

  2. git-lesson git-lesson Public

    Python

  3. periodic-table periodic-table Public

    Forked from MolSSI-Education/periodic-table

    JavaScript

  4. msf2025 msf2025 Public

    A demo project for the MolSSI software fellow bootcamp.

    Python

  5. tkayq tkayq Public