4 citations · 4 across the 2 of their papers we have counts for
3 papers
physics.chem-ph2026
RLEASE: Reinforcement Learning Efficient Active Space Engine
Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins +6
Selecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-err…
physics.chem-ph2026★ 4 cited
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
physics.chem-ph2024
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…