Postdoctoral Quantum Chemistry & AI for Materials Design

Los Alamos National Laboratory; Los Alamos (NM); On-site; USD 65,000 - 90,000; Full time

Benefits offered by this job

Medical Insurance

Dental Insurance

Life Insurance

Parental Leave

401(k) Plan

Tuition Assistance

Flexible Schedule

Onsite Gym

Relocation Support

Job summary

Los Alamos National Laboratory seeks postdoctoral researchers to develop integrated bio-inspired molecular design and simulation for critical materials and f-element separation. You will work at the interface of quantum chemistry, machine learning, and quantum dynamics, collaborating across theory, experiment, and data science teams.

The position emphasizes cross-disciplinary collaboration and a two-year appointment with potential extension, onsite in Los Alamos, NM.

Qualifications

• Ph.D. in Computational Chemistry, Physics, Biology, or related field completed within the last five years.
• Strong background in theoretical chemistry, computational chemistry, chemical physics, or related field.
• Experience with first-principles electronic structure methods including density functional theory and multireference methods.
• Experience in atomistic simulation of molecular/biological systems (MD, etc.).
• Programming experience in at least one scientific language (Python, Fortran, C/C++, Julia).
• Experience with AI/ML workflows in computational chemistry/materials science.
• Evidence of original research via publications/preprints.
• Ability to work creatively and independently while collaborating in a multidisciplinary team.

Responsibilities

• Join a multidisciplinary team focusing on bio-inspired molecular design and simulation.
• Apply quantum algorithms to heavy elements and lanthanides/actinides separation.
• Collaborate with theory and experimental scientists and data/computational specialists.

Skills

Theoretical chemistry

Computational chemistry

Density functional theory

Multireference methods

Molecular dynamics

Python

Fortran

C/C++

Julia

AI/ML workflows

Research publication

Education

Ph.D. in Computational Chemistry/Physics/Biology

Tools

Python

Fortran

C/C++

Julia

Job description

Los Alamos National Laboratory seeks postdoctoral researchers to develop integrated bio-inspired molecular design and simulation for critical materials and f-element separation. You will work at the interface of quantum chemistry, machine learning, and quantum dynamics, collaborating across theory, experiment, and data science teams.

The position emphasizes cross-disciplinary collaboration and a two-year appointment with potential extension, onsite in Los Alamos, NM.