PASCI : A Scalable Framework for Heterogeneous Parallel Calculation of Dynamical Electron Correlation

Accurately calculating the electronic structure of strongly correlated chemical systems necessitates a detailed description of both static and dynamical electron correlations, posing a significant challenge in ab initio quantum chemistry. Although the high memory and computational demands generally limit these calculations to relatively modest systems, the advanced computational capabilities of modern GPUs provide new avenues to expand these limits. However, complex control flows inherent to computation notably impair performance on GPUs. Furthermore, the significant disparity in computational load across different branches leads to load imbalance, challenging the large-scale simulations.