Sandia National Laboratories Molecular Materials Modeling Postdoctoral Appointee in Albuquerque, New Mexico


We are seeking a Postdoctoral Appointee to use existing software tools (VASP, LAMMPS, DAKOTA, to develop quantum-accurate classical interatomic potentials.

Key functions of this role include, but are not limited to:

  • Using software to develop and test new interatomic potentials for use with the LAMMPS molecular dynamics software.
  • Teaming with other Sandia researchers to build and enhance these software tools
  • Using high-performance computing platforms, perform large-scale molecular dynamics simulations with these potentials to predict thermodynamic and mechanical properties of materials at extreme conditions
  • Using the simulation results, develop improved materials models for multi-physics continuum models
  • Publishing and presenting results


  • PhD in Computer Science, Physics, or relevant engineering discipline
  • Experience in scientific computer programming for massively parallel computing clusters
  • Experience with using, developing, and programming particle-based simulation methods, primarily molecular dynamics
  • Good communication skills as evidenced by a history of publication of results in peer-reviewed journals and external presentations at appropriate scientific conferences


  • Knowledge of computational modeling and simulation with experience in use and application of machine learning and optimization for simulation of physical processes and analysis of results
  • Strong software engineering skills with extensive knowledge of designing and developing scientific computational tools, including working with development teams using object-oriented frameworks
  • Strong verbal and written communication skills and an ability to interact well with fellow technical workers of diverse technical backgrounds
  • Experience with advanced codes for engineering simulation running on massively parallel computing clusters and GPU + CPU hybrid systems
  • Experience with the LAMMPS software package (, both in code development and running simulations
  • Experience using quantum electronic structure codes such as Gaussian, NWChem and VASP
  • Experience with code verification and modern software quality practices

Department Description:

The Multiscale Sciences Department develops advanced materials simulation capabilities at scales ranging from electronic and atomistic scales to the continuum engineering scale that utilize high-performance computational methods to solve currently intractable problems of national importance. The department is involved in national security and nuclear energy modeling and simulation initiatives. The department also leads efforts to develop peridynamics and non-local gradient free methods for solid mechanics applications involving fracture, failure, and fragmentation.

About Sandia:

Sandia National Laboratories is the nation’s premier science and engineering lab for national security and technology innovation, with teams of specialists focused on cutting-edge work in a broad array of areas. Some of the main reasons we love our jobs:

  • Challenging work withamazingimpact that contributes to security, peace, and freedom worldwide
  • Extraordinary co-workers
  • Some of the best tools, equipment, and research facilities in the world
  • Career advancement and enrichment opportunities
  • Flexible schedules, generous vacations,strongmedical and other benefits, competitive 401k, learning opportunities, relocation assistance and amenities aimed at creating a solid work/life balance*

World-changing technologies. Life-changing careers. Learn more about Sandia at:

*These benefits vary by job classification.

Security Clearance:

This position does not currently require a Department of Energy (DOE)-granted security clearance.

Sandia will conduct a pre-employment drug testing, and a pre-employment background review that includes personal reference checks, law enforcement record checks, and employment and education verifications. Further, employees in New Mexico must pass a U.S. Air Force background screen for access to the work site. Substance abuse or illegal drug use, falsification of information, criminal activity, serious misconduct or other indicators of untrustworthiness can cause access to be denied or terminated, rendering the inability to perform the duties assigned and resulting in termination of employment.

If hired without a clearance, and one subsequently becomes required or you bid on positions that require a DOE-granted security clearance, a pre-processing background review that includes personal reference checks, law enforcement record and credit checks, and employment and education verifications may be conducted prior to a required federal background investigation. Applicants for DOE-granted security clearances must be U.S. citizens and be able to obtain and maintain the appropriate DOE security clearance as required for the position.

EEO Statement:

Equal opportunity employer/Disability/Vet/GLBT


This postdoctoral position is a temporary position for up to one year, which may be renewed at Sandia's discretion up to five additional years. The PhD must have been conferred within five years prior to employment.

Individuals in postdoctoral positions may bid on regular Sandia positions as internal candidates, and in some cases may be converted to regular career positions during their term if warranted by ongoing operational needs, continuing availability of funds, and satisfactory job performance.