3 papers
physics.chem-ph2025
Accelerating Correlated Wave Function Calculations with Hierarchical Matrix Compression of the Two-Electron Integrals
Hongji Gao, Xiangmin Jiao, Benjamin G. Levine
Leveraging matrix sparsity has proven a fruitful strategy for accelerating quantum chemical calculations. Here we present the hierarchical SOS-MP2 algorithm, which uses hierarchica…
math.NA2025
P-order: Unified Convergence Analysis for Nonlinear Iterative Methods
Xiangmin Jiao, Hongji Gao
Measuring how quickly iterative methods converge is essential in computational mathematics, but current approaches have significant limitations. Q-order analysis requires strict sm…
physics.chem-ph2024
Efficient and Scalable Wave Function Compression Using Corner Hierarchical Matrices
Kenneth O. Berard, Hongji Gao, Alexander Teplukhin +2
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic struct…