NCSI: High-throughput DFT Study of Functionalized Polycyclic Aromatic Hydrocarbons (PAHs)

Status	Completed
Mentor Name	Bohdan Schatschneider
Mentor's XSEDE Affiliation	Research Allocation
Mentor Has Been in XSEDE Community	3-4 years
Project Title	High-throughput DFT Study of Functionalized Polycyclic Aromatic Hydrocarbons (PAHs)
Summary	Students will utilize DFT in order to understand the electronic properties of functionalized polycyclic aromatic hydrocarbons. The focus will be placed on understanding the role of functionality and the HOMO-LUMO gap, band gap, band dispersion, and charge carrier mobility.
Job Description	Students will use CASTEP and ORCA software packages in order to understand how functional group type and position can be used to control the electronic properties of functionalized polycyclic aromatic hydrocarbons (F-PAHs). Students will utilized Pearl and C++ scripts to run automated calculation of the geometry and electronic properties of large numbers of F-PAHs. Once run, students will utilized linear regression and machine learning models to determine previously undiscovered physicochemical trends. The job consists of first constructing the multitude (thousands) of targeted functionalized PAH structures within materials visualization software (Materials Studio or Chem Draw) - here we will start with halogenated oligoacenes (e.g. naphthalene, anthracene, etc) and will then move onto rylenes, pyracenes, circumferenes and other functional groups such as OH, CN, and NH2. Once the structures are assembled, they will be relaxed and their electronic structures will be calculated using density functional theory (DFT) in the ORCA software package. The calculations will be run in a high-throughput capacity using a C++ script that we have developed. The output data will then be run through another C++ script that tabulates the crucial data (HOMO-LUMO gap, Polarizability, DOS, etc...). The geometry optimized structures will also be run through another script that we developed that calculates the aromaticity of each molecule using the harmonic oscillator model of aromaticity (HOMA). Once the data is tabulated, the UGRs will be expected to make a series publishable figures within EXCEL. They will also be expected to complete figure captions and write up the results to the best of their ability. This work will also serve as some UGR's senior project, so a thesis will also be developed along with a manuscript for publication. As side note, we've already been successful at making this procedure work utilizing XSEDE resources this summer on halogenobenzenes (allocation DMR 1637026 ).
Computational Resources	My collaborator (Sebastian Jezowski) and I currently utilized the COMET and JETSTREAM resources to perform this work with the UGRs. I will also be applying for some time on Stampede or Jetstream in the coming weeks.
Contribution to Community
Position Type	Apprentice
Training Plan	The students that I have in mind for this position have already undergone significant training on the use of the DFT software package we are using (ORCA), the use of EXCEL for figure generation, the use of the C++ script for generation of high-throughput results as well as the C++ script for use in generating the tabulated data from the high-throughput results. The training that the students will receive will be with respect to the use of the HOMA-C++ script and its application to the COMET and JETSTREAM allocations. They will also be trained further in data interpretation and analysis. Significant effort will also be placed on training the UGRs in scientific writing skills.
Student Prerequisites/Conditions/Qualifications
Duration	Summer
Start Date	06/11/2018
End Date	08/17/2018