3 papers
physics.chem-ph2026
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.comp-ph2026
Designing quantum chemistry algorithms with just-in-time compilation
Xiaojie Wu, Qiming Sun, Yuanheng Wang
We introduce just-in-time (JIT) compilation to the integral kernels for Gaussian-type orbitals (GTOs) to enhance the efficiency of electron repulsion integral computations. For Cou…
physics.chem-ph2025
Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration
Zhichen Pu, Xiaojie Wu, Yuanheng Wang +5
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant,…