most citedGPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules

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2 papers

physics.chem-ph2026★ 1 cited

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules

Zehao Zhou, Xiaojie Wu, Yanheng Li +5

We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large s…

physics.chem-ph2024

Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning

Zehao Zhou, Shane M. Parker

Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson alg…