projects

Research projects from my Ph.D. on large-scale relativistic density functional theory, and more recent work on GPU eigensolvers and quantum computing for strongly correlated molecules.

Quantum Computing for Chemistry
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Quantum Diagonalization of Iron-Sulfur Clusters

sample-based quantum diagonalization for strongly correlated iron-sulfur clusters on IBM quantum processors
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Randomized Krylov Quantum Diagonalization

randomized time-evolution circuits that make sample-based quantum diagonalization practical for large molecules

Computational Method Development
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Noncollinear Magnetism and SOC

a systematically convergent finite-element framework for fully relativistic pseudopotential DFT
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R-ChFSI Eigensolver

a residual-based Chebyshev-filtered subspace iteration robust to inexact and low-precision operations
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HEXA Dense Eigensolver

a portable GPU eigensolver for dense symmetric and Hermitian matrices, from one GPU to exascale supercomputers
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Selected-CI Eigensolver

a preconditioned eigensolver for selected configuration interaction that does most of its work with cheap, approximate Hamiltonian products
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Exascale Relativistic DFT

GPU-centric mixed-precision computation and compressed communication for fully relativistic finite-element DFT
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Adaptive-Coordinate Finite Elements

atom-adapted finite-element meshes that lower the cost of real-space DFT
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Matrix-Free Algorithms

hardware-aware kernels for higher-order finite-element matrix-multivector products on CPUs and GPUs

Novel Applications
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Vacancies in Fe3GeTe2

Fe-vacancy-driven noncollinear magnetism in a van der Waals ferromagnet monolayer