3 papers
cond-mat.mtrl-sci2026
Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites
Luc Walterbos, Alex McEwan, Ravindra Shinde +2
Halide double perovskites (ABB'X) are a long-known class of materials that has recently been rediscovered for diverse applications, including photovoltaics, photocatalysis,…
physics.comp-ph2025
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mol…
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…