Postdoctoral Research Associate, Computational Electronic Structure

Oak Ridge, Tennessee
Discussed upon interview.
Aug 30, 2018
Oct 29, 2018
Field of specialization
Materials, Physical
Job Type

Purpose:   Under the supervision of Dr. Jaron Krogel, the postdoctoral research associate will apply many-body quantum Monte Carlo (QMC) methods to explore the properties of functional materials as part of the Center for Predictive Simulation of Functional Materials, a DOE-funded Computational Materials Sciences (CMS) Center (https://cpsfm.ornl,gov).  This position resides in the Materials Theory Group in the Materials Science and Technology Division (MSTD), Physical Sciences Directorate (PSD) at Oak Ridge National Laboratory (ORNL).   

Overview: The goal of the Center is to develop and deploy advanced, systematically improvable quantum Monte techniques to problems in strongly correlated electronic structure.  The center aims to demonstrate a new capacity of QMC techniques to conclusively predict, and hence ultimately design, the properties of functional materials.  Computational research will be engaged closely with experimental studies of electronic and structural phase transitions, doping and defect physics of correlated oxides.  Successful applicants will have many opportunities for collaboration with computational theorists and experimentalists across multiple national laboratories, including Oak Ridge, Argonne, Sandia, and Lawrence Livermore national laboratories.  The ideal candidate will have detailed knowledge of quantum mechanics and experience in the application of computational electronic structure methods to materials such as transition metal oxides and experience with algorithm and code development.

Major Duties/Responsibilities:

  • Learn/deploy many-body quantum Monte Carlo methods, such as diffusion and auxiliary field Monte Carlo
  • Perform quantum Monte Carlo calculations on high performance computers with the QMCPACK code to investigate the many body electronic properties of functional materials
  • Perform initial density functional theory studies with codes such as Quantum Espresso
  • Plan and effectively execute computational research projects and perform detailed analysis of data in the context of quantum mechanics
  • Present and report research results and publish scientific results in peer-reviewed journals in a timely manner
  • Ensure compliance with environment, safety, health and quality program requirements
  • Maintain strong commitment to the implementation and perpetuation of values and ethics

Qualifications Required:  

Basic Qualifications:

  • A PhD in Physics, Materials Science, or Chemistry or a related subject completed within the last 5 years
  • Demonstrated experience in first-principles calculations such as density functional theory,  quantum chemistry, dynamical mean field theory, GW, and quantum Monte Carlo

Preferred Qualifications:

  • An excellent record of productive and creative research demonstrated by publications in peer-reviewed journals
  • Experience developing electronic structure methods, and contributing to or releasing open source codes.
  • Programming experience with Python and C++
  • Experience working in Linux computing environments, especially in the context of high performance computers
  • Excellent written and oral communication skills and the ability to communicate in English to an international scientific audience
  • Ability to work with a measure of autonomy and a willingness to participate creatively in a collaborative team environment
  • Ability to work on multiple tasks in a limited amount of time and to independently set priorities to meet deadlines

Other Information:

The appointment length will be up to 24 months with the potential for extension. Initial appointments and extensions are subject to performance and availability of funding.

Please provide a list of publications and a complete formal transcript of Ph.D. coursework when applying for this position.  Three letters of reference are required and can be uploaded to your profile or emailed directly to  Please include the title of the position in the subject line.

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.

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