630 citations · 3.3k across the 41 of their papers we have counts for
42 papers
Many-Body Destabilization of Intermediate Oxygen-Hole States
Anirudh Adavi, Kayahan Saritas, Ming Lei +3
Oxygen holes in transition-metal oxides can appear as localized polarons, symmetry-delocalized ligand holes, or intermediate states whose stability is controlled by subtle electron…
Software engineering to sustain a high-performance computing scientific application: QMCPACK
William F. Godoy, Steven E. Hahn, Michael M. Walsh +7
We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
A High-Performance Design for Hierarchical Parallelism in the QMCPACK Monte Carlo code
Ye Luo, Peter Doak, Paul Kent
We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchica…
DFT+U and Quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite
Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent +5
As the only semimetallic -based delafossite, AgNiO has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_…
Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures
Lihua Xu, Tao Wu, Paul R. C. Kent +1
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been pro…