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DTSTAMP:20260422T143141Z
LOCATION:B309
DTSTART;TZID=America/New_York:20241118T142400
DTEND;TZID=America/New_York:20241118T142700
UID:submissions.supercomputing.org_SC24_sess753_ws_whpc112@linklings.com
SUMMARY:Development of Real-Time Density Matrix Embedding Theory for the A
 pplication to Non-Equilibrium Spin Phenomena
DESCRIPTION:Mikhayla Clothier, Dariia Yehorova, and Joshua Kretchmer (Geor
 gia Institute of Technology)\n\nEmbedding theories have emerged as a possi
 ble solution to quantum-based computational chemistry methods' “curse of d
 imensionality" that limit the systems that can be studied. One affected ar
 ea is chiral induced spin selectivity (CISS), a phenomenon in which a mole
 cule’s chirality influences the spin of electrons passing through the mole
 cule. To offer a solution to the problem of dimensionality and to study CI
 SS, we are developing the real-time extension of the wavefunction-based pr
 ojected density matrix embedding theory (RT-pDMET). Previous work has show
 n that spin-restricted RT-pDMET is able to accurately capture electron dyn
 amics in model systems and converges to an exact solution. Current work fo
 cuses on developing a spin non-collinear RT-pDMET to correctly capture spi
 n phenomena, as well as implementing MPI to take advantage of embarrassing
 ly parallel parts of the algorithm. This method will then be applied to in
 vestigate the CISS effect but has wide-reaching applications in the study 
 of spin dynamics.\n\nTag: Broader Engagement, HPC in Society, Inclusivity\
 n\nRegistration Category: Workshop Reg Pass\n\nSession Chairs: Elsa J. Gon
 siorowski (Lawrence Livermore National Laboratory (LLNL)) and Mozhgan Kabi
 ri chimeh (NVIDIA Corporation)\n\n
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