[Crib-list] SPEAKER: Jenny Coulter (Harvard) / "Virtual" CRIBB Seminar / 12:00 PM - 1:00 PM / Friday, August 6, 2021 (fwd)

[Shirley Entzminger]

   A   R E M I N D E R . . .


        COMPUTATIONAL RESEARCH in BOSTON and BEYOND SEMINAR
 			    (CRIBB)


   ZOOM meeting info...

 	https://mit.zoom.us/j/96155042770

 	Meeting ID: 961 5504 2770

====================================

DATE:	Friday, August 6, 2021

TIME:	12:00 PM - 1:00 PM


TITLE:	Phoebe: A New Open-Source Package for Electrical and Thermal
  	Materials Transport Predictions from First-Principles



SPEAKER:  Jenny Coulter (Harvard University)


ABSTRACT:

Understanding the electrical and thermal transport properties of materials is
critical to the design of all kinds of devices. The theoretical prediction of
these quantities relies on an accurate description 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 based on density functional theory can describe these
material-specific quasiparticle properties, using this information to calculate
transport coefficients can be computationally demanding and memory intensive.

To address this challenge, we present a recently developed software package,
Phoebe (https://github.com/mir-group/phoebe), which includes the effects of
electron-phonon, phonon-phonon, boundary, and isotope scattering to predict the
electron and phonon transport properties of materials by solving the Boltzmann
transport equation (BTE) using a scattering matrix formalism. This open source
C++ code utilizes MPI-OpenMP hybrid parallelization as well as GPU acceleration
and distributed memory structures to manage computational cost and take
advantage of modern HPC systems. Using this new framework, we are able to
accurately and efficiently predict a wide range of material transport properties
such as the electrical and thermal conductivity and thermoelectric performance.


=======================================

For information about the "Computational Research in Boston and Beyond Seminar"
(CRIBB), please visit:

 		https://math.mit.edu/sites/crib/


=================

Shirley A. Entzminger
Administrative Assistant II
Department of Mathematics
Massachusetts Institute of Technology
77 Massachusetts Avenue
Building 2, Room 350A
Cambridge, MA 02139
PHONE: 	(617) 253-4994
E-mail:	daisymae at math.mit.edu
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