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Electron-phonon physics at the exascale: A hybrid MPI-GPU-OpenMP framework for scalable Wannier interpolation
Tae Yun Kim, Zhe Liu, Sabyasachi Tiwari +2
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the compu…
First-principles study of bulk stacking, picture, magnetic Hamiltonian, factors, and structural distortions of -RuCl
Seung-Ju Hong, Tae Yun Kim, Cheol-Hwan Park
-RuCl is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the lo…
Magnetic anisotropy and magnetic ordering of transition-metal phosphorus trisulfides
Tae Yun Kim, Cheol-Hwan Park
Here, a magnetic model with an unprecedentedly large number of parameters was determined from first-principles calculations for transition-metal phosphorus trisulfides (TMPS's)…
Effects of spin-orbit coupling on the optical response of a material
Tae Yun Kim, Andrea Ferretti, Cheol-Hwan Park
We investigate the effects of spin-orbit coupling on the optical response of materials. In particular, we study the effects of the commutator between the spin-orbit coupling part o…
The electronic thermal conductivity of graphene
Tae Yun Kim, Cheol-Hwan Park, Nicola Marzari
Graphene, as a semimetal with the largest known thermal conductivity, is an ideal system to study the interplay between electronic and lattice contributions to thermal transport. W…