658 citations · 1.2k across the 18 of their papers we have counts for
18 papers
Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo
Kittithat Krongchon, Tawfiqur Rakib, Shivesh Pathak +3
An uncertainty in studying twisted bilayer graphene (TBG) is the minimum energy geometry, which strongly affects the electronic structure. The minimum energy geometry is determined…
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…
The nature of dynamic local order in CHNHPbI and CHNHPbBr
Nicholas Weadock, Tyler Sterling, Julian Vigil +12
Hybrid lead halide perovskites (LHPs) are a class of semiconductor with novel properties that are distinctively governed by structural fluctuations. Diffraction experiments sensiti…
Origin of ultra-low thermal conductivity in unconventional clathrates: Strong scattering from extremely low-frequency rattling modes
Kamil M. Ciesielski, Brenden R. Ortiz, Lidia C. Gomes +6
Recent discoveries of materials with ultra-low thermal conductivity open a pathway to significant developments in the field of thermoelectricity. Here, we conduct a comparative stu…
Towards overcoming data scarcity in materials science: unifying models and datasets with a mixture of experts framework
Rees Chang, Yu-Xiong Wang, Elif Ertekin
While machine learning has emerged in recent years as a useful tool for rapid prediction of materials properties, generating sufficient data to reliably train models without overfi…
An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation
Shivesh Pathak, Tawfiqur Rakib, Run Hou +4
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near m…