Computational Analysis of Materials for Sustainability

Posted on: 09/28/2021

Contact: Kristin Persson (persson-apply@lbl.gov)

Description: The group of Prof. Kristin Persson within the Materials Science Division (MSD) has an opening for postdoctoral fellow(s). Our research covers a range of topics and disciplines broadly spanning materials and molecules in liquids, solids, and interfaces with applications in innovative energy storage technologies and sustainable materials.

Responsibilities may include:

• Developing novel computational methods for the rational design of molecules or materials.
• Compiling data into research databases.
• Performing first-principles calculations, e.g. using VASP, Q-Chem, etc.
• Performing classical or first-principles molecular dynamics calculations
• Using simulations to predict thermodynamic, kinetic, and spectroscopic properties.
• Maintaining and extending Materials Project software infrastructure.

Qualifications: The following will be considered in determining appropriate candidates:

Areas of expertise currently needed:

• Aqueous reaction kinetics and thermodynamics
• Polymer degradation
• Molecular dynamics of liquid electrolytes
• Reaction networks
• High-throughput workflow development

Essential:

• A recent Ph.D. in physics/chemistry/materials science or a related field.
• Excellent written and oral communication skills.
• The ability to work as an independent researcher with a high level of scientific judgment and initiative.
• Participation in collaborative efforts as a member of a diverse research team.
• Demonstrated ability to support Principal Investigators in preparing proposals and project management.
• Comfortable with computer programming.

Preferred:

• Experience in electronic structure calculations.
• Experience in maintaining software packages written in Python and collaborative (Git) workflows.
• Experience with machine learning methods.

Application Instructions: Applicants are encouraged to send a cover letter and a CV in pdf format to persson-apply@lbl.gov.