BEGIN:VCALENDAR VERSION:2.0 PRODID:researchseminars.org CALSCALE:GREGORIAN X-WR-CALNAME:researchseminars.org BEGIN:VEVENT SUMMARY:Jenny Coulter (Harvard University) DTSTART:20210806T160000Z DTEND:20210806T170000Z DTSTAMP:20260423T041505Z UID:CRIBB/10 DESCRIPTION:Title: P hoebe: A New Open-Source Package for Electrical and Thermal Materials Tran sport Predictions from First-Principles\nby Jenny Coulter (Harvard Uni versity) as part of Computational Research in Boston and Beyond Seminar (C RIBB)\n\n\nAbstract\nUnderstanding the electrical and thermal transport pr operties of materials is critical to the design of all kinds of devices. T he theoretical prediction of these quantities relies on an accurate descri ption of the electron and phonon properties of each material. Additionally \, a number of different quasiparticle interactions must be considered to accurately predict transport behavior. While first-principles methods base d on density functional theory can describe these material-specific quasip article properties\, using this information to calculate transport coeffic ients can be computationally demanding and memory intensive. \n\nTo addres s this challenge\, we present a recently developed software package\, Phoe be (https://github.com/mir-group/phoebe)\, which includes the effects of e lectron-phonon\, phonon-phonon\, boundary\, and isotope scattering to pred ict the electron and phonon transport properties of materials by solving t he Boltzmann transport equation (BTE) using a scattering matrix formalism. This open source C++ code utilizes MPI-OpenMP hybrid parallelization as w ell as GPU acceleration and distributed memory structures to manage comput ational cost and take advantage of modern HPC systems. Using this new fram ework\, we are able to accurately and efficiently predict a wide range of material transport properties such as the electrical and thermal conductiv ity and thermoelectric performance. \n\n ht tps://math.mit.edu/sites/crib/\n\n Z OOM MEETING info:\n\n https://mit.zoom.us/j/ 96155042770\n Meeting ID: 961 5504 2770 \n LOCATION:https://researchseminars.org/talk/CRIBB/10/ END:VEVENT END:VCALENDAR