Postdoctoral Appointee - Exascale Molecular Simulations

Overview

The Computational Science Division (CPS) at Argonne National Laboratory (near Chicago, USA) is seeking a Postdoctoral Appointee to enable exascale atomistic simulations of ferroelectric devices. The project will involve development of novel parallel algorithms to facilitate in-situ analyses at scale for multi-million- and multi-billion-atom simulations. The role includes enhancing the performance and scalability of large-scale molecular dynamics simulations (e.g., LAMMPS) using machine-learned potentials (e.g., MACE) through algorithmic improvements, code parallelization, performance analysis, and exploitation of novel architectural features.

Responsibilities

• Develop and optimize parallel algorithms to enable exascale atomistic simulations.
• Improve performance and scalability of large-scale molecular dynamics codes (e.g., LAMMPS) using machine-learned potentials (e.g., MACE).
• Perform algorithmic improvements, code parallelization, and performance analysis; leverage novel architectural features and HPC systems.
• Collaborate with interdisciplinary teams across Argonne divisions and external partners (industrial and university collaborations) and with CNM and MSD groups as appropriate.

Qualifications

Desired skills

Work Arrangement

Job family : Postdoctoral; Job profile : Postdoctoral Appointee; Worker type : Long-Term (Fixed Term); Time type : Full time.

Compensation & Benefits

The expected hiring range is $70,758.00 – $110,379.55. Pay is determined based on scope, qualifications, and market considerations. Comprehensive benefits are included as part of the total rewards package.

Equal Employment Opportunity

Argonne National Laboratory is an equal employment opportunity employer. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to characteristics protected by law.

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