63 citations · 297 across the 17 of their papers we have counts for
17 papers
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,…
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 mole…
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…
Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
Emiel Slootman, Igor Poltavsky, Ravindra Shinde +4
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces f…
TREXIO: A File Format and Library for Quantum Chemistry
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar +13
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of prov…
Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
Ravindra Shinde, Sharma S. R. K. C. Yamijala, Bryan M. Wong
The accurate prediction of band gaps and structural properties in periodic systems continues to be one of the central goals of electronic structure theory. However, band gaps obtai…