276 citations · 1.4k across the 53 of their papers we have counts for
58 papers
Reinforcement Learning on the Discrete Composition Channel of a Crystal Generator: Validated Gains and Reward Hacking
Pawan Prakash, Philipp Höllmer, Addis Fuhr +4
Inverse materials design is a long-standing goal of computational materials discovery. Generative models for crystalline materials are typically trained to match the distribution o…
Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
Abhijeet Dhakane, Alireza Sepehrinezhad, William Prudnick +5
Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (E) constrain the operating window between polarization…
Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions
Aqsa Shaikh, Lubos Mitas, P. Ganesh +1
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nucle…
Origin of Flat Bands and Role of Electron Correlation in Lutetium Hydrides
Anmol Lamichhane, Adam Denchfield, Hyeondeok Shin +3
Lutetium hydrides (LuH, ) form a diverse series of phases, several of which superconduct under pressure. Characterizing their electronic properties has rema…
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel +3
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicit…
Nonmagnetic Ground State of Rutile RuO from Diffusion Quantum Monte Carlo
Jeonghwan Ahn, Seoung-Hun Kang, Panchapakesan Ganesh +1
Rutile RuO has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. U…