Computational Chemist, Performance Engineering Team, Hewlett Packard Enterprise (8 September 2022)

HPE is looking for an exceptional Computational Chemistry SME with a strong understanding of high-performance compute [HPC] solutions used by current and future customers.  This position requires close interaction with customers, technical sales personnel, and HPC experts, to develop HPE solutions for customers around the world.  To accomplish this work, experience with a variety of techniques and an understanding of how models can be optimized for a HPC environment is desired.

HPE is seeking strong candidates with excellent qualifications and a willingness to learn additional detailed knowledge as required. Candidates having a subset of the qualifications with an aptitude to learn are encouraged to apply. HPE’s business is dynamic and fast-paced.  HPE seeks motivated individuals who will consistently deliver the high-quality results demanded by HPE’s HPC customers.  Clear, independent thinking, and innovative approaches to address work activities and resolve issues is required.  HPE emphasizes a constructive, collaborative, and results-oriented approach to work.


The primary duties for this position will include:

  • Collaborate with domain scientist such as biologists and chemists to identify computational problems and map them to distributed-memory computing platforms.
  • Coordinate the validation of HPE solutions offered to HPC customers around the world.
  • Provide guidance and technical information for the computational chemistry market to HPE marketing and sales teams, world-wide.
  • Interact with industry customers to understand their HPC needs to propose targeted HPE solutions.
  • Understand future HPC needs of computational chemistry within industry and work to ensure HPE is positioned well to provide differentiated solutions.
  • Understand HPC architectures to be able to adapt HPC technologies appropriately for customers.
  • Identify solutions, define action plans, and help coordinate and deliver optimal solutions for computational chemistry.  Recommend configurations and settings for different types of hardware and interconnect fabrics to be used by HPE customers.
  • Provide industry consultation to Sales, Marketing and Development teams to enable HPE to grow its business.


  • PhD in Computational Chemistry desired; degrees in computer science, engineering, mathematics, or physics considered.
  • Experience with molecular dynamics and quantum mechanics software solutions, both from a user perspective as well as a focus on performance of solutions on HPC systems perspective.
  • Knowledge and experience with HPC systems (CPU and/or GPU) and software a plus; including experience with high-level programming languages such as C/C++ and Fortran; as well as proficiency with the Linux operating systems, including scripting
  • The ability to convey highly technical materials to a variety of audiences both inside and outside of HPE.
  • Strong self-driven work ethic and motivation
  • Ability to multi-task with strong organizational skills and attention to detail
  • Excellent analytical and problem-solving skills
  • Integrity, customer focus, innovation, teamwork, and accountability in daily work
  • Ability to work in a fast paced, multitasking environment
  • Excellent written and verbal communication skills.  Mastery in English required.
  • Experience with the following; or the ability to quickly learn:
    • Processor technology from the user and programmer perspective;
    • Accelerator technology, CUDA, OpenACC from the programmer perspective;
    • Parallel computing techniques (MPI, OpenMP, threads), including characteristics of different MPI implementations, and best practice for extracting the best performance from each
    • Running computational chemistry applications and benchmarks across some of the largest HPC systems in the world.
    • Analyzing and assessing application decomposition and algorithms, for various HPC systems.
  • The willingness and ability to recognize and address issues encountered when working with leading edge technology, to work under demanding deadlines, and to coordinate multiple tasks in a fast-paced challenging environment.
  • Bonus points for experience creating visual representations of reaction pathways, molecular interactions, or other phenomena.

Note:  Off-hours work is required at times; as well as some travel [<10%].

The application link can be found HERE.