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Postdoctoral Research Associate - Advanced Computing for Chemistry & Materials

Date: Sep 2, 2022

Location: Oak Ridge, TN, US, 37830

Company: Oak Ridge National Laboratory

Requisition Id 7270 

Overview: 

Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.

 

We are seeking a Postdoctoral Research Associate who will support the Advanced Computing for Chemistry and Materials Group in the National Center for Computational Sciences (NCCS), Computing and Computational Sciences Directorate (CCSD) at Oak Ridge National Laboratory (ORNL) to perform leading-edge computational chemistry research and development.

 

This role will involve development, efficient parallel and GPU-enabled implementation, and application of novel molecular mechanics methods for solvent/solute systems and interfaces.  Strong emphasis will be placed on robust, efficient, and sustainable software development practices including testing and documentation.  Close collaborations are expected with researchers from across ORNL including separations, materials science, and artificial intelligence.  The scientific effort will both predict materials properties as well as test and develop novel AI/ML methods for forcefield fitting and molecular structure generation.

 

The successful candidate will be mentored and teamed with staff in the National Center for Computational Sciences. They will collaborate with leading computer and computational scientists at ORNL and external collaborators in the development and application of new computational techniques specifically targeted at the key DOE Office of Science missions. 

 

Major Duties/Responsibilities: 

  • Establishing, communicating, and using best practices for effectively using HPC resources
  • Debug, profile, and tune chemistry applications for high performance
  • Adapt, develop, and publish applications and algorithms that scale to OLCF computers
  • Apply and improve advanced computational chemistry methodologies to calculate and optimize materials to meet scientific objectives
  • Conduct collaborative research and report results in journal publications, conference papers and technical manuals

 

Basic Qualifications:

  • A PhD in Computational Chemistry, Engineering, Physics or a related field completed within the last 5 years
  • Basic understanding of parallel application development techniques (parallel programming models, algorithms, and software)
  • Strong publication record for software and data artifacts
  • Experience in theoretical and computational chemistry or chemical physics
  • Experience in deriving and implementing statistical mechanical methods

 

Preferred Qualifications:

  • Experience in contributing to one or more prominent open-source HPC packages, such as py-scf, py-torch, py-ase, DFT-FE, RMG-DFT, CP2K, plumed, cabanaMD, LAMMPS, etc.
  • Expert-level skills in python and C++
  • Experience in parallel programming with MPI, OpenMP, CUDA, and application-specific libraries
  • Experience in developing, debugging and profiling massively parallel codes
  • Experience working with analysis of large datasets
  • Excellent written and oral communication skills
  • Ability to communicate with and participate creatively in collaborative teams
  • Ability to function independently in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt strategies

 

Please submit three letters of reference when applying to this position. You can upload these directly to your application or have them sent to postdocrecruitment@ornl.gov with the position title and number referenced in the subject line.

 

Instructions to upload documents to your candidate profile:

  • Login to your account via jobs.ornl.gov
  • View Profile
  • Under the My Documents section, select Add a Document

 

Applicants cannot have received their Ph.D. more than five years prior to the date of application and must complete all degree requirements before starting their appointment. The appointment length will be for up to 12 months with the potential for extension. Initial appointments and extensions are subject to performance and the availability of funding.

 

Moving can be overwhelming and expensive. UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for certain positions. If invited to interview, be sure to ask your Recruiter (Talent Acquisition Partner) for details.


For more information about our benefits, working here, and living here, visit the “About” tab at jobs.ornl.gov. 

 

This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.


If you have trouble applying for a position, please email ORNLRecruiting@ornl.gov.


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


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