Computational Scientist for Electronic Structure Method Development

About the role

The National Laboratory of the Rockies (NLR) is seeking a Computational Scientist to join the Computational Science Center (CSC) within the Questaal developer team. The position will support and further the capabilities of Questaal, a Green's function based community code hosted by NLR and the Department of Energy.

Responsibilities

• Maintain current capabilities, answer questions and resolve issues posted from the user base.
• Develop new functionality in concert with NLR staff, to meet the needs of existing objectives.
• Contribute to the advancement of new ideas/methodologies, that advance the aims of NLR's scientific programs that use Questaal.
• Integrate new capabilities developed by staff and other users and optimize them so they run efficiently on multiple machine architectures.
• Work with staff on scientific studies, advancing computational capabilities they need to make it possible to address current scientific questions.
• Develop and validate methods for finite-time and nonequilibrium electronic correlation dynamics, including real-time formulations that complement existing frequency-domain capabilities.

Requirements

• Relevant PhD or relevant Master's Degree and 3 or more years of experience, or relevant Bachelor's Degree and 5 or more years of experience.
• Demonstrates complete understanding and wide application of scientific technical procedures, principles, theories and concepts in the field.
• General knowledge of other related disciplines.
• Demonstrates leadership in one or more areas of team, task or project lead responsibilities.
• Demonstrated experience in management of projects.
• Very good technical writing, interpersonal and communication skills.

Qualifications

• Must meet educational requirements prior to employment start date.
• Additional Required Qualifications include demonstrated success in leading or contributing to proposal development and securing funding, strong analytical skills and creative thinking abilities, evidence of impactful ideas realized in code, publications, benchmarks, or deployed capabilities, willingness to iterate, learn from failure, and refine designs, track record of research and/or technology innovation in computational science or related discipline, good customer and solution-oriented problem-solving skills, ability to lead and influence across organizational boundaries in a matrixed research environment, ability to develop and maintain positive relationships internally to NLR and externally with sponsors and research partners, good oral and written communication skills.

Preferred Qualifications

• Ability to bridge gaps between domain language (engineering, science) and computing solution language.
• Experience maintaining highly active code bases using versioning software (e.g., Git).
• Experience working on high-performance computing (HPC) systems, experience developing modules for HPC users.