Post-doc position at ALCF - HPC post-doc in Computational Materials

From: Wei Jiang (
Date: Fri Apr 07 2017 - 10:18:55 CDT

Postdoc at Argonne National Laboratory - Metascalable Layered Materials

Position Description

The mission of the Argonne Leadership Computing Facility (ALCF) is to
accelerate major scientific discoveries and engineering breakthroughs for
humanity by designing and providing world-leading computing facilities in
partnership with the computational science community. We help researchers
solve some of the world’s largest and most complex problems with our unique
combination of supercomputing resources and expertise. We invite you to
apply for a postdoctoral appointee position with the ALCF.

We invite you to apply for a postdoctoral appointee position with the ALCF.
You will research and develop massively parallel nonadiabatic quantum
molecular dynamics (NAQMD) and reactive molecular dynamics (RMD) simulation
programs. The specific project you will be working on is in the area of
functional materials, which, as the name implies, have behaviors useful in
science and industry. There is great interest today in engineering
materials to have desired behaviors. One approach involves stacking
atomically thin layers of different materials to achieve a complex
molecular interplay throughout the stack. The resulting behavior of the
stack cannot be explained by traditional theories and can only be predicted
by directly simulating the layers as collections of molecules interacting
with each other. Massive NAQMD and RMD simulations of functional layered
materials will be validated by experiments on the same materials using a
free-electron X-ray laser.

You will join the Computational Science group in ALCF; this is a highly
collaborative environment involving science application teams, academia,
industry as well as other national labs and agencies. The chosen applicant
will have a rare chance to learn and exploit some of the world’s largest
supercomputers, and use state-of-the-art techniques on current and upcoming
supercomputing systems to help solve significant real-world problems.

Position Requirements

We expect you to have:

· PhD + 0-3 years in computational sciences including physics,
chemistry, material science and amp; engineering, or in a related field.

· Comprehensive knowledge of numerical methods, parallel
programming with pthreads, OpenMP, MPI.

· Comprehensive experience in programming in one or more
programming languages such as Fortran, C, C++, and Python.

· Considerable knowledge of parallel algorithms, distributed memory
architectures, and parallel performance evaluation/optimization of domain
specific implementations.

· Candidate should have the ability to create, maintain, and
support high-quality software.

· An ideal candidate would have published their scientific software
in a public repository (e.g. GitHub).

· Good communication skills both verbal and written.

· Considerable independent judgment and critical thinking.

Desirable Knowledge and Skills:

· Considerable knowledge of quantum chemistry and first principles
molecular dynamics.

· Coding experience in massively parallel NAQMD, RMD, molecular
dynamics, or other particle methods.

· Good experience and skills in interdisciplinary teams involving
mathematicians, computer scientists, and discipline scientists.

· Collaborative skills including the ability to work well with
other laboratories and universities, supercomputer centers, and industry.

· Good publication record, preferably including first-author

· Experience with scientific applications that scale to several
thousand MPI processes on massively parallel platforms.

Those interested should apply at
requisition number 402078. Please describe/indicate in your cover letter,
(1) your parallel programming experience, (2) desired start date, and (3)
eligibility for working in the US, if known.

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