3 papers
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…
cs.SE2025
AInsteinBench: Benchmarking Coding Agents on Scientific Repositories
Titouan Duston, Shuo Xin, Yang Sun +26
We introduce AInsteinBench, a large-scale benchmark for evaluating whether large language model (LLM) agents can operate as scientific computing development agents within real rese…
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,…