NCSI: Molecular Dynamics for Photovoltaics and Acoustically-Controlled Defect Transitions

Status	Completed
Mentor Name	Stephen Harnish
Mentor's XSEDE Affiliation	I received 3 Education Allocations through the BWSIP and mentored 4 XSEDE EMPOWER students. I have also participated in various NCSI workshop opportunities since 2003.
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Molecular Dynamics for Photovoltaics and Acoustically-Controlled Defect Transitions
Summary	Students assist mathematics, computer science and physics faculty in molecular dynamics simulations, visualizations and analyses. The two nano-scale applications are tracking acoustically-controlled defect transitions and simulating thin-film materials to aid photovoltaic technologies. Students adapt code developed by previous student and faculty researchers, and test them on a local Linux cluster before large-scale production runs on OSC's Owens cluster.
Job Description	The first ongoing research project uses cluster computing for multiple MD simulations over large parameter spaces of varied temperatures, pressures, interatomic potentials, and acoustic standing waves within highly symmetric crystalline lattices. One goal is to test theoretical and kinetic Monte Carlo predictions that vacancies and other point defects tend towards acoustic wave anti-nodes. This prediction offers an analog of Born's principle. Such classical analogs of this fundamental principle of QM are of interest to researchers of analog models of quantum gravity. The second sets of MD runs extend previous simulations of thin-film materials of interest in developing new photovoltaic technologies. These are based on work of colleagues at regional universities, especially The University of Toledo. As part of this summer 2020 XSEDE EMPOWER research, the student(s) will adapt previous LAMMPS, C and Python code for FCC lattices with LJ, SW and broader classes of radially-dependent interatomic potentials. The final phases of the work expose the student researchers to visualization tools such as Paraview and Ovito. While scientific motivations are partly theoretical, through this exposure to visualization tools, parallel algorithms and core concepts of solid-state physics and solar power technologies, the student(s) will also gain a foundation for research in materials science & engineering.
Computational Resources	Besides resources of faculty and those gleaned from SC'11 and SC'12 education programs, as well as BWSIP training materials, the student researchers will utilize resources available at the HPC University. An education allocation from the OSC will also be used for most production runs.
Contribution to Community
Position Type	Learner
Training Plan	Because of the strengths of the proposed students, I would primarily start by exposing them to the excellent tutorial resources of the OSC. I would also direct them to the BW Petascale Institute and HPC University resources while they adapt past code and contribute new programming tools for the larger project.
Student Prerequisites/Conditions/Qualifications	The ideal student researchers must have strong backgrounds or demonstrated abilities in mathematics and/or computer programming, core knowledge in physics, and basic knowledge of C, FORTRAN or Python. Candidates should have the ability or motivation for self-directed code adaptation, and maturity conducive to self-directed as well as collaborative research. Available for full-time (30 hours per week) research for 10 weeks in summer 2020. The proposed students would be ideal assistants for these research projects. While local, in-person mentoring is intended for most segments of the summer months, students should be available for remote mentoring and guidance via e-mail, phone and/or Zoom meetings during the first segment of the summer work, if deemed necessary by local health officials. If a student is at the intern or associate level, and capable of higher levels of self-directed coding and research, then they could work remotely for the whole 10-week session.
Duration	Summer
Start Date	06/01/2020
End Date	08/07/2020