NCSI: Large-Parameter-Space DFT Calculations and MD Simulations for Fundamental PV Research

Status	Completed
Mentor Name	Stephen Harnish
Mentor's XSEDE Affiliation	I received 3 Education Allocations through the BWSIP and mentored 6 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	Large-Parameter-Space DFT Calculations and MD Simulations for Fundamental PV Research
Summary	The intern will assist mathematics, computer science and physics faculty and graduate students in large-scale, density functional theory (DFT) calculations and molecular dynamics (MD) simulations and visualizations. The goal is to analyze properties of Si-based and related semiconductors to aid ongoing research in photovoltaic (PV) technologies. An important role for this apprentice/intern will be to develop bash scripts to create directories for the large parameter space and associated VASP input files. Further scripting will be required to implement parallel jobs and analysis of VASP output files.
Job Description	The primary work will be with the Bluffton mentor, with partial assistance from colleagues at the University of Toledo. At a secondary level, some consultations will occur with Dr. Jay Gupta and his colleagues at The Ohio State University Center for Emergent Materials. The intern will first adapt VASP input files to initiate a systematic analysis of ground state and band-gap energies of silicon lattices with a wide range and geometry of dopants. This work will primarily be performed on the University of Toledo's Antec3 server. The second phase will focus on DFT calculations and MD simulations of interest to the Khare group contributing towards 1-2 published journal articles by summer of 2021. During this work, the apprentice/intern will also be trained on the Materials Project (https://materialsproject.org/)--a useful source of materials properties and calculation parameters.
Computational Resources	The student researcher will use resources of Bluffton and Toledo faculty and some gleaned from SC'11, SC'12 and BWSIP education programs. In addition, the intern will explore resources available at the HPC University. An education allocation from the OSC will play an integral role in MD simulations and visualizations to augment the use of VASP on the Toledo Antec3 server.
Contribution to Community	This project will contribute to foundational photovoltaic research, and holds solid potential for applications to meet energy sourcing needs in the coming years. As with prior mentorships, it will also serve to train the next-generation of researchers and computational scientists.
Position Type	Intern
Training Plan	For a well-prepared and motivated intern, we would expect quick mastery of resources and instructions provided. Appropriate training adaptations will be made if and as needed.
Student Prerequisites/Conditions/Qualifications	The ideal student researcher must have a strong background or demonstrated ability in mathematics and/or computer programming, along with core knowledge in solid-state physics, crystallography and physical chemistry. He or she should have a working knowledge of Python or C and the ability to adapt code from one to the other. Candidates should have the capability and motivation for self-directed code adaptation and development, and the maturity for self-directed as well as collaborative research. Finally, the intern must have a firm grasp of fundamentals of photovoltaics (e.g., as taught in Tonio Buonassisiâ's MIT course) and the ability to process VASP input files. The student researcher should be available for at least 12 weeks at 8-10 hours per week during the spring 2021 semester. Based on all of the above qualifications, the proposed student would be an ideal intern for this research project. While local, in-person mentoring is intended for most segments, interns should be capable of remote research with guidance via e-mail, phone and/or Zoom meetings (if or when local health officials deem that necessary).
Duration	Semester
Start Date	01/20/2021
End Date	04/30/2021