Stochastic nonorthogonal electronic structure
PhD researchStochastic approaches to correlation in nonorthogonal determinant spaces, including NOCI-QMC and NOCCMC (in development).
PhD student in theoretical chemistry at the University of Cambridge. I work on stochastic and nonorthogonal quantum chemistry, with an interest in high-performance scientific computing.
Research
Perturbative nonorthogonal configuration interaction
PhD researchFast NOCI-PT2 for large systems with the extended nonorthogonal Wick's theorem.
Finite-size errors in stochastic determinant-based methods
MPhil researchFinite-size error correction for determinant-based stochastic electronic-structure methods in periodic systems, including FCIQMC and CCMC.
Software
noci-rs
GitHubA high-performance Rust package for nonorthogonal electronic-structure calculations. Available methods include NOCI, NOCI-PT2 and NOCI-QMC.