12 papers
Testing the spin-bath view of self-attention: A Hamiltonian analysis of GPT-2 Transformer
Satadeep Bhattacharjee, Seung-Cheol Lee
The recently proposed physics-based framework by Huo and Johnson~\cite{huo2024capturing} models the attention mechanism of Large Language Models (LLMs) as an interacting two-body s…
Local Symmetry Breaking in Skyrmion-Hosting Centrosymmetric Hexagonal Compounds
Anupam K. Singh, Krishna K. Dubey, Parul Devi +10
Dzyaloshinskii-Moriya interaction (DMI) plays a crucial role in stabilizing the exotic topologically stable skyrmion spin textures in the noncentrosymmetric crystals. The recent di…
Enhancement of spin Hall angle by an order of magnitude via Cu intercalation in MoS/CoFeB heterostructures
Abhisek Mishra, Pritam Das, Rupalipriyadarsini Chhatoi +7
Transition metal dichalcogenides (TMDs) are a novel class of quantum materials with significant potential in spintronics, optoelectronics, valleytronics, and opto-valleytronics. TM…
LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation
Subhojyoti Khastagir, Kishalay Das, Pawan Goyal +3
Recent advances in generative modeling have shown significant promise in designing novel periodic crystal structures. Existing approaches typically rely on either large language mo…
Role of Oxygen during Methane Oxidation on Pd/PdO@CeO Surface: A Combined Density Functional Theory, Microkinetic, and Machine Learning Approach
Shalini Tomar, Hojin Jeong, Joon Hwan Choi +2
This work explores the role of oxygen in industrial methane oxidation. Oxygen, a well-known oxidizing agent, drives CH conversion to CO and HO. We report how oxygen inf…
Mechanistic Insights into Complete Methane Oxidation on Single-Atom Pd Supported by SSZ-13 Zeolite: A First-Principles Study
Anuroopa Behatha, Shalini Tomar, Hojin Jeong +3
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability…