CSSI Element: The PERTURBO Package: A Community Code for Electron Interactions and Dynamics in Materials PI: Marco Bernardi, attendee: Shiyu Peng Institute: Department of Applied Physics and Materials Science, California Institute of Technology Award #: 2209262 NSF CSSI PI Meeting, Houston, TX, Sep. 26-27, 2023 Project overview p Innovation of electronic and information technologies highly depend on the understanding of scattering, dynamic and interaction between various carriers, such as electrons, phonons, photons and defects p Previous versions of Perturbo have already gained great success in the calculation of carrier scattering and transport calculation p Huge demands to further consider electron interactions and better description of dynamics in increasingly complex materials nowadays p Perturbo project aims at providing robust, highly efficient, user- oriented and sustained computational tools, which will be a bridge between academic and field and industry. It also prepares the code to the exascale era of computation. Spin relaxation & decoherence DMFT + e-ph Typical workflow V 1.0 (January, 2020) n Phonon-limited carrier mobility, electrical conductivity and Seebeck coefficient n Imaginary part of electron-phonon (e-ph) self-energy and e-ph scattering rates n Phonon-limited carrier mean free path and relaxation times n Ultrafast carrier dynamics with fixed phonon occupation n electronic band and phonon dispersion n e-ph matrix elements for nonpolar and polar materials, and their Wannier interpolation New features in future versions Code structure and current features Beyond DFT e-ph scheme: DFT+U & DFPT+U Finite temperature cumulant Method for large polarons Compress of e-ph matrix by data-driven method GPU implementation Other features l Coupled electron and phonon dynamics l Magnon-phonon interactions l Lindblad dynamics / Heisenberg equation of motion l Small polaron transport l Time integrators (Interface with the Sundials library, Berkeley Lab) l Machine Learning of electron- phonon scattering matrix l Berry curvature Boltzmann transport equation l Ab initio approach for e-ph coupling and polarons in strongly correlated materials by DFT+U and DFPT+U l DFPT+U enables simulation of polaron effect in CoO by avoid unphysically divergences l A many-body approach captures phonon-induced spin decoherence of both Elliott-Yafet (EY) spin-flip and Dyakonov-Perel (DP) spin precesion mechanism l Prediction of huge renormalization of spin dynamics in GaAs beyond only EY spin relaxation mechanism l Capturing the strong e-ph interactions by using a cumulant diagram- resummation technique l Predicting accurate electron mobility and new charge transport mechanism in SrTiO3 between 150-300 K l Capture the renormalization of quasiparticle dispersion and spectral weight on equal footing l Compress e-ph matrix in real space by singular value decomposition l Accelerate e-ph calculations by about two orders of magnitudes without sacrificing accuracy Exciton-phonon interactions l Based on ab initio Bethe-Salpeter equation, the exicton-phonon matrix elements and relaxation times are derived l Accurate prediction of the phonon- assisted photoluminescence for bulk hexagonal boron nitride Powered by Project community Cyberinfrastructures Community building and broader impact l HDF5/YAML-assisted data IO l HPC by MPI+OpenMP and OpenACC l Post-processing library: Perturbpy l Docker: gcc/intel l Github-driven community l Active and continuous development in Prof. Bernardi group, refer to Perturbo website: l Two workshops: 10/2020 and 09/2023 l Over 700 official users l Over 80 peer-reviewed papers used Perturbo for their studies Acknowledgement Physical Review Letters, 127, 126404 (2021) Physical Review Researh 1, 033138 (2019) Physical Review Letters, 129, 197201 (2022) Physical Review Materials, 7, 093801 (2023) submitted Physical Review Letters, 125, 107401 (2020) Temperature (K) V 2.0 (March, 2022) n Magnetotransport calculations n Calculat