UROP Research Mentor Project Submission Portal: Submission #838

Submission information
Submission Number: 838
Submission ID: 14816
Submission UUID: ec5cec0d-1d1b-40ba-b8af-bf7b0e6e88a8

Created: Sat, 08/17/2024 - 04:51 PM
Completed: Sat, 08/17/2024 - 04:54 PM
Changed: Tue, 09/17/2024 - 01:41 PM

Remote IP address: 217.180.196.79
Submitted by: Anonymous
Language: English

Is draft: No
Primary Research Mentor Name Chen Huang
Research Mentor Preferred Pronouns
When potential research assistants are reaching out via email, what is your preferred honorific? Prof. or Dr.
Contact Email (FSU Email if affiliated) chuang3@fsu.edu
Position Title Faculty
FSU College (if applicable) Arts and Sciences
FSU Department or Non-FSU Organization Affiliation Department of Scientific Computing
Headshot (optional) EmbeddedImage.png
Research Assistant Supervisor (if different from above)
Research Assistant Supervisor Preferred Pronouns
Research Assistant Supervisor Preferred Honorific?
Contact Email (FSU Email if affiliated)
Name of Other Faculty/Collaborator(s) (if applicable)
Other Faculty/Collaborator(s) Preferred Pronouns
Other Faculty/Collaborator(s) Preferred Honorific?
Contact Email (FSU Email if affiliated)
Title of the Project Prediction of metal structures using the orbital-free density functional theory
Project Keywords materials simulation; computer simulations; programming; high-performance computing
Are you currently looking for research assistants? No
Number of Research Assistants Needed 1
Relevant Research Assistant Major(s) Open to all majors.
Project Location: On FSU Main Campus
If the project location is off campus, does the research assistant(s) need to provide their own transportation?
Please select the choice that most accurately describes your expectations for the research assistant(s): In-person
Approximately how many hours a week would the research assistant(s) need to work? 5
Roughly what time frame do you expect research assistant(s) to work? Flexible schedule (Combination of business and outside of business. TBD between student and research mentor.)
Overall Research Project Description Alloys play a crucial role in the industry, serving as the foundation for various applications. Examples include high-strength, lightweight aluminum alloys used in aircraft and automobile structures, nickel and cobalt-based superalloys that retain their strength at high temperatures in jet engines, and high-entropy alloys with potential applications in catalysis. Today’s workhorse for materials simulations is the Kohn-Sham density functional theory (KS-DFT). Unfortunately, large-scale KS-DFT simulations of alloys are computationally very expensive. On the other hand, large systems are often required to obtain meaningful simulations of alloys due to their complex nature. An alternative method for large-scale simulations of metals and alloys is the orbital-free DFT, which is a simplified version of KS-DFT by avoiding calculating KS orbitals. The objective of this project is to predict the lowest-energy structures of metals and alloys using orbital-free DFT as the energy calculator. The CALYPSO program, which is based on the particle swarm optimization method for structure searching, will be employed to predict these lowest-energy structures. The open-source, orbital-free DFT program, PROFESS, will be used for orbital-free DFT calculations. The student will learn how to install these programs on FSU’s high-performance computing system and conduct simulations. Additionally, the student will learn to write code to interface the CALYPSO program with the PROFESS program.
Research Tasks Literature study to gain a basic understanding of the method used in the project.
Install programs on FSU's high-performance computing facility.
Perform simulations using the installed programs.
Write scripts/codes to post-process simulation data.
Skills that research assistant(s) may need: The student does not need prior experience in programming or working with supercomputers. I will teach the student as the project progresses.
Mentoring Philosophy My mentoring philosophy is to help students learn skills and knowledge that will benefit their future careers. The student will have ample time to conduct the research independently. My role is to guide and support the student throughout the project. The student is encouraged to explore any related topics of interest during the course of the project.
Please provide a link to your publications, a video clip, or a website for your research project (if applicable): https://sites.google.com/site/huangfsu/research/orbital-free-dft
Please add any additional information here (if applicable):
Are you interested in participating in the UROP Research Mentor Roundtable? No
Roundtable times and Zoom links
Mentor Handbook, FAQs, and Communication Yes
UROP Performance Evaluation Yes
Materials Grant Yes
UROP Poster Presentation Yes
Year 2024