UROP Project

materials simulation; computer simulations; programming; high-performance computing

Research Mentor: Prof. or Dr. Chen Huang,
Department, College, Affiliation: Department of Scientific Computing , Arts and Sciences
Contact Email: chuang3@fsu.edu
Research Assistant Supervisor (if different from mentor):
Research Assistant Supervisor Email:
Faculty Collaborators:
Faculty Collaborators Email:

Looking for Research Assistants: No
Number of Research Assistants: 1
Relevant Majors: Open to all majors.
Project Location: On FSU Main Campus
Research Assistant Transportation Required:
Remote or In-person: In-person
Approximate Weekly Hours: 5,
Roundtable Times and Zoom Link: Not participating in the Roundtable

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.