2 papers
physics.chem-ph2025
QMCkl: A Kernel Library for Quantum Monte Carlo Applications
Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval +16
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provid…
physics.comp-ph2025
Shifting sands of hardware and software in exascale quantum mechanical simulations
Ravindra Shinde, Claudia Filippi, Anthony Scemama +1
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. Although the transition from petaflops to exascale comp…