Predicting Tight-Binding Parameters From DFT Hamiltonians

Ttitle:

Predicting Tight-Binding Parameters From DFT Hamiltonians

Organization/Department

UW-EWU

Description of Project:

Density Functional Theory (DFT) provides a highly accurate framework for studying the electronic structure of solid-state materials and synthetic biomolecular systems. However, its computational cost and large Hamiltonian matrices limit its applicability to large-scale or high-throughput simulations.

Tight-binding (TB) models offer a computationally efficient alternative by approximating electronic properties using a small set of physically meaningful parameters. In this project, the student will develop and implement optimization strategies to extract tight-binding parameters directly from DFT Hamiltonians. The objective is to construct TB models that reliably reproduce key electronic properties – such as band structure and density of states – while significantly reducing computational complexity.

Summarize and report results as powerpoint files and technical reports.

Please read the Read Me page before applyinng

Requirements:

• Student should be highly motivated and take responsibility to complete the task in a timely manner.
• Should not be doing more than one internship at a time.
• Good math and coding skills are required.
• Student should be able to meet weekly deadlines and regular meetings with the team.

Research Component:

If the student qualifies.

Grades:

US-resident high school students in grades 11-12 during the 2025-2026 school year.

Permanent Resident or US Citizens only.

Stipend:

No

Location:

Remote

Project Duration (Weeks) :

8

Project Weekly Commitment (Hours):

20

Project Start Date:

June 30, 2026.

Project Cost to attend if selected:

$250.00

Will be used to sponsor a scholarship for students from disadvantaged backgrounds.

Deadline to apply:

May 2, 2026 11:59 pm PST

To apply, go to the Mentorship Applicant Page