MolSSI is Seeking Software Scientists in Quantum Chemistry, Biophysical Science, or Computational Materials Science

The Molecular Sciences Software Institute (MolSSI) located at Virginia Tech seeks candidates for a Software Scientist position in the areas of quantum chemistry, biophysical science, or computational materials science. The successful candidate will be actively involved in an interdisciplinary team who will help develop software frameworks (especially the MolSSI QCArchive:, interact with community code developers including Software Fellows, develop and provide software development training, collaborate with partners in cyberinfrastructure, and form mutually productive coalitions with industry, government labs, and international entities. Candidates should have demonstrable skills in computational methods and theories for biophysical sciences and in active community software development.

Required Qualifications

  • PhD in chemistry, physics, biophysics, materials science, applied mathematics or related areas AND Experience in theoretical and computational methods for quantum chemistry or related areas;
  • Strong research record;
  • Strong communication skills;
  • Ability to work independently with good task organizational skills for timely accomplishment of activities.

Preferred Qualifications

  • Experience in successful software development activities in areas such as quantum chemistry, electronic structure theory, molecular dynamics, and statistical mechanics
  • Experience in modern computational software development cycle methods
  • Experience with high performance computers and associated centers
  • Ability to meet intermediate objectives towards the accomplishment of milestones for the advancement of concurrent projects
  • Excellent publication record
  • Excellent written and oral communication skills

Duties and Responsibilities of the Software Scientist Team as a Whole

  • Develop software infrastructure and frameworks for community use and development
  • Collaborate with scientists both within and without MolSSI to address the priorities of the community and MolSSI
  • Provide expertise in design, optimization, verification, and documentation of software
  • Provide forums for standards development and resource curation to the community
  • Serve as mentors to Software Fellows by training them in software engineering best practices, API development, unit-testing, documentation, version control, performance profiling and other issues essential to community software development.
  • Interact with partners in industry, NSF supercomputing centers, national laboratories, and international facilities to identify emerging hardware trends, software priorities and future career paths
  • Lead and participate in outreach and educational activities, as well as developing instructional materials
  • Author/co-author articles for publication and presentation in scientific journals Present MolSSI activities and research at professional and project meetings
  • Ensure all relevant safety policies and procedures are followed and appropriate training is acquired and maintained
  • Personal professional development activities

Applicants must submit their applications online for the posting of Staff Software Scientist (Job no. 513231), which is part of Virginia Tech’s Department of Chemistry. Applicants will submit a curriculum vita, a cover letter, and provide three references. The Search Committee Coordinator is available to address any specific questions related to the position: Professor T. Daniel Crawford, Virginia Tech, Department of Chemistry, Davidson Hall, Blacksburg, VA 24060;

Review of applications will continue until all positions are filled.

Virginia Tech is an AA/EEO employer and applications from underrepresented groups are especially encouraged. Occasional travel for consultations and to attend professional meetings and conferences is required, and University policy requires a criminal background check.