6 papers
Capturing Nuclear Quantum Effects in Hydrogen Diffusion through MoS2 via Machine-Learning-Enhanced Path-Integral Simulations
Ismail Eren, Ege Yigit Erbil, Maria-Judith Caisachana-Lozada +4
Hydrogen transport through layered two-dimensional (2D) materials is central to technologies such as hydrogen storage, fuel cells, and isotope separation. Among these materials, Mo…
Emergence of Resonating Valence-Bond Correlations in Stretched Graphene
Sam Azadi, A. Principi, T. D. Kühne +1
Electronic correlations in graphene are generally considered weak due to the large bandwidth of its electrons. Here we show that tensile expansion of the honeycomb lattice pro…
GPU-accelerated finite-temperature Lanczos method for spin Hamiltonians
Shadan Ghassemi Tabrizi, Thomas D. Kühne
We present a GPU implementation of the finite-temperature Lanczos method (FTLM) for Heisenberg spin Hamiltonians that targets workstation hardware rather than distributed-memory cl…
Universal Multifractality at the Topological Anderson Insulator Transition
Ksenija Kovalenka, Ahmad Ranjbar, Sam Azadi +3
Disorder is ubiquitous in quantum materials, and its interplay with topology can generate phases absent in the clean limit. Using the Haldane model as a minimal setting, we show th…
Resonating valence bond pairing energy in graphene by quantum Monte Carlo
S. Azadi, A. Principi, T. D. Kühne +1
We determine the resonating-valence-bond (RVB) state in graphene using real-space quantum Monte Carlo with correlated variational wave functions. Variational and diffusion quantum…
Elastic properties of transition metal dichalcogenides
S. Azadi, A. Azhar, R. V. Belosludov +2
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Usin…