Developing High-Throughput Density Functional Theory Workflows for Material Property Prediction

National Institute of Standards and Technology; Gaithersburg (MD); On-site; USD 82,000 - 87,000; Full time

Job summary

NIST's Materials Measurement Laboratory seeks an associate researcher to develop a high-throughput DFT workflow for predicting semiconductor material properties. You will build multi-scale infrastructure, run calculations with VASP/Abinit/QuantumATK, and apply Scikit-Learn for surrogate modeling. Results are presented to internal stakeholders and project teams in quarterly meetings.

The appointment is for 1 year with renewal options; relocation expenses are not provided. U.S.

Qualifications

• PhD in Materials Science and Engineering or related field.
• Experience with first-principles codes (VASP/Abinit/QuantumATK).
• Experience with ML surrogate modeling (Scikit-Learn).
• Excellent written and oral communication skills.

Responsibilities

• Develop high-throughput DFT workflows for semiconductor properties.
• Calculate properties: bandgaps, alignments, transport properties, defects.
• Present results to internal stakeholders; engage with external collaborators as needed.

Skills

PhD in Materials Science and Eng

DFT workflow design

ML surrogate modeling (Scikit-Learn)

Communication skills

Education

PhD in Materials Science and Engineering

Tools

VASP

Abinit

QuantumATK

Scikit-Learn

Job description

Developing High-Throughput Density Functional Theory Workflows for Material Property Prediction

The Material Measurement Laboratory of the National Institute of Standards and Technology (NIST) is seeking qualified persons (U.S. citizens preferred) to develop a multi-scale modeling infrastructure for predicting the properties and performance of advanced semiconductor materials and devices. This position will focus on developing high throughput density functional theory (DFT) workflows to accelerate material property prediction of semiconductor of materials. Some of the key properties to be predicted include the electronic structure, bandgaps, band alignments and transport properties, and defects.

Duties

• Development of a streamlined workflow to conduct high-throughput calculations for semiconductor-specific properties.
• Calculate properties such as bandgaps, band offsets, Schottky barriers, current-voltage curves, mobility, and thermal conductivity.
• Presenting results at internal meetings, and occasional meetings with external stakeholders.

Required Skills, Expertise, and Qualifications

• Ph.D. in Materials Science and Engineering or a related field.
• Experience with using various first-principles simulation codes such as, VASP, Abinit or QuantumATK.
• Experience with using Scikit-Learn to perform machine learning surrogate model development.
• Excellent written and oral communication skills.

Employment Terms

This opportunity is to be an associate researcher in the NIST Materials Science and Engineering Division for a term of 1 year, with options to renew. Associate researchers are NOT Federal Employees, but they work along with NIST researchers and with NIST’s world-class instrumentation. Relocation expenses will not be provided. U.S. citizens hired into associate positions may have the opportunity to seek longer term Federal Employment.

Between $82,000 and $87,000, based on qualifications and experience