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physics.chem-ph2026
jQMC: A JAX-based ab initio quantum Monte Carlo package designed for GPU-accelerated computing
Kousuke Nakano, Michele Casula
We present jQMC, a Python-based computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations, designed for modern GPU-accelerated computing environments. jQMC im…
physics.chem-ph2026
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-ph2026
Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
Kousuke Nakano, Benjamin X. Shi, Dario Alfè +1
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have rep…