Postdoctoral Fellow

Tulane University • New Orleans, LA

11d

About The Position

The Postdoctoral Fellow will conduct research in computational materials and electronic-structure theory. Responsibilities include developing efficient numerical algorithms for density functional theory (DFT) and related calculations; improving the efficiency and scalability of electron-phonon calculations; applying DFT and density functional perturbation theory to complex materials and transition-metal compounds; and using computational modeling and data analysis to investigate relationships between atomic structure, electronic structure, and material properties.

The fellow will develop and validate nonempirical density-functional approximations and explore numerical formulations of DFT for electronic structure, response properties, and systems with significant electron-correlation effects. The role also includes developing and maintaining scientific software, comparing computational results with reference data, theory, and available experiments, preparing publications and presentations, collaborating with researchers and students at Tulane and other institutions, assisting with student mentoring, and participating in group meetings and seminars.

Requirements

• Ph.D. in physics, chemistry, materials science, applied mathematics, computational science, or a closely related field.
• Experience with DFT, time-dependent DFT, electronic-structure theory, many-electron methods, or computational materials physics.
• Experience developing or implementing numerical algorithms in scientific software, including parallel scientific computing.
• Knowledge of electronic-structure packages such as VASP, Quantum ESPRESSO, PWDFT, PySCF, or related programs.
• Programming experience in one or more of Python, C, C++, or Fortran.
• Strong written and oral scientific communication skills.
• Ability to conduct independent research and collaborate effectively with researchers and students.

Responsibilities

• Develop efficient numerical algorithms for DFT and related electronic-structure calculations.
• Improve the efficiency and scalability of electron-phonon calculations, including through methods such as interpolative separable density fitting and iterative eigensolvers.
• Apply DFT and density functional perturbation theory to complex materials and transition-metal compounds.
• Use computational modeling and data analysis to study relationships among atomic structure, electronic structure, and material properties.
• Develop and validate nonempirical density-functional approximations and explore new numerical formulations of DFT.
• Develop and maintain scientific software through algorithm implementation, testing, validation, documentation, and performance optimization.
• Compare computational predictions with reference data, established theory, and available experimental results.
• Prepare peer-reviewed publications and present research at scientific meetings.
• Collaborate with faculty, postdoctoral researchers, and students at Tulane and other academic institutions.
• Assist with student mentoring and participate in group meetings and seminars.

What This Job Offers

• Job Type: Full-time
• Career Level: Senior
• Education Level: Ph.D. or professional degree