Computational Scientist Electronic Structure Method Development

Job Description

The National Laboratory of the Rockies (NLR) is seeking an accomplished Questaal developer within the Computational Science Center (CSC). The CSC conducts research to advance scientific computing, data science, computer science, and AI/ML. This position will support and further the capabilities of Questaal, a Green's function based community code hosted by NLR and the Department of Energy. Questaal's specialty is a self‑consistent form of many‑body perturbation theory.

Key future directions will focus on advancing its capability for response functions, the dynamics that connect lattice and electronic degrees of freedom, and on understanding and predicting properties of superconductors. These directions include extending finite‑time correlation capabilities in real time through modern field‑theoretic formulations that can be integrated into production workflows.

• 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, contributing to new ideas and methodologies that advance NLR's scientific programs that use Questaal.
• Integrate new capabilities developed by staff and other users and optimise them so they run efficiently on multiple machine architectures.
• Work with staff on scientific studies, advancing computational capabilities needed 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.
• Perform technical, managerial, and interpersonal duties such as collaboration, stakeholder engagement, technical communication, conflict resolution, mentorship, and talent development.

• Relevant PhD, or relevant Master’s degree with 3+ years experience, or relevant Bachelor’s degree with 5+ years experience.
• Demonstrates complete understanding and wide application of scientific technical procedures, principles, theories, and concepts in the field.
• General knowledge of related disciplines.
• Demonstrates leadership in team, task, or project‑lead responsibilities.
• Experience managing projects.
• Very good technical writing, interpersonal, and communication skills.
• Must meet educational requirements before employment start date.

• 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 with external sponsors and research partners.
• Good oral and written communication skills.

• Ability to bridge gaps between domain language (engineering, science) and computing solution language.
• Experience maintaining highly active codebases using versioning software (e.g., Git).
• Ability to lead and direct personnel with diverse skills, work styles, and values.
• Experience working on high‑performance computing (HPC) systems and developing modules for HPC users.

• Medical, dental, and vision insurance.
• Short‑ and long‑term disability insurance.
• Pension benefits.
• 403(b) Employee Savings Plan with employer match.
• Life and accidental death and dismemberment insurance.
• Personal time off (PTO) and sick leave.
• Paid holidays.
• Tuition reimbursement.
• Performance, merit, and achievement‑based awards that may include monetary components.

All qualified applicants will receive consideration for employment without regard to basis of age, color, disability, gender identity, genetic information, marital status, domestic partner status, military or veteran status, national origin/ancestry, race, religion, creed, sex (including pregnancy, childbirth, breastfeeding), sexual orientation, and any other applicable status protected by federal, state, or local laws.