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Freelance Density Functional Theory Jobs (NOW HIRING)

University of South Carolina

Post Doctoral Fellow

Los Angeles, CA

$53K - $73K/yr

  • Medical

  • Life

  • Retirement

  • PTO

... density functional theory calculations and machine learning (ML) to model the life- cycle stability in beyond-lithium ion batteries. Job Related Minimum Required Education and Experience Ph.D. in ...

Ucf

Postdoctoral Scholar, Physics

Orlando, FL

  • PTO

An ideal candidate should have experience in modeling electrochemical reactions on surfaces and interfaces using first-principles density functional theory (DFT), grand canonical DFT (GC-DFT ...

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Freelance Density Functional Theory information

What are the key skills and qualifications needed to thrive as a freelance density functional theory specialist?

To thrive as a Freelance Density Functional Theory (DFT) Specialist, you need a deep understanding of quantum chemistry, solid-state physics, and computational modeling, usually supported by an advanced degree in chemistry, physics, or materials science. Proficiency with DFT simulation software such as VASP, Quantum ESPRESSO, or Gaussian, as well as experience with coding languages like Python or Fortran, is essential. Strong analytical thinking, problem-solving ability, and effective communication skills help you interpret complex data and collaborate with clients or research teams. These competencies are crucial to deliver accurate computational results, meet project goals, and build a reputation for expertise in a competitive freelance environment.

What are some common challenges freelance density functional theory specialists face when working with clients, and how can they be addressed?

Freelance DFT specialists often encounter challenges such as clarifying project scopes, managing client expectations regarding computational limitations, and ensuring secure data exchange. Communication is key—setting clear milestones, deliverables, and turnaround times helps manage expectations. Additionally, freelancers may need to guide clients who are less familiar with DFT methods about the feasibility and interpretation of results. Building trust through transparency and regular progress updates can lead to successful collaborations.

What is a freelance density functional theory specialist?

A Freelance Density Functional Theory (DFT) specialist is a professional who works independently to perform computational simulations and analyses using DFT methods. DFT is a quantum mechanical modeling technique widely used in chemistry, physics, and materials science to study the electronic structure of atoms, molecules, and solids. Freelance DFT specialists often collaborate with research institutions, universities, or companies on a project basis, providing expertise in computational modeling, data interpretation, and scientific reporting. They may use software such as VASP, Quantum ESPRESSO, or Gaussian to conduct simulations and help clients understand material properties or chemical reactions at the atomic level.

What is the difference between Freelance Density Functional Theory vs Freelance Quantum Chemistry Specialist?

AspectFreelance Density Functional TheoryFreelance Quantum Chemistry Specialist
CredentialsAdvanced degrees in chemistry or physics, specialized training in DFTSimilar credentials, often with broader chemistry or physics background
Work EnvironmentResearch labs, academic projects, industry consultingResearch institutions, industry, consulting projects
Industry UsageMaterial science, nanotechnology, computational chemistryPharmaceuticals, materials, chemical industry

Freelance Density Functional Theory specialists focus on computational modeling of electronic structures using DFT methods, often in material science and nanotech. Freelance Quantum Chemistry Specialists have a broader scope, applying quantum chemistry techniques across various industries. Both roles require similar credentials but differ in specific application areas and project focus.

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Freelance Density Functional Theory jobs near you
Infographic showing various Freelance Density Functional Theory job openings in the United States as of August 2026, with employment types broken down into 92% Full Time, 3% Part Time, and 5% Temporary. Highlights an 92% In-person, and 8% Remote job distribution.

Postdoctoral Appointee - Battery Modeling, Electrochemistry, and AI

Argonne National Laboratory

Lemont, IL

$72K - $121K/yr

Full-time

Re-posted 19 days ago

Job description

We invite applications for aPostdoctoral Appointeeposition in theChemical Sciences and Engineering Division (CSE)at Argonne National Laboratory.

Working under the guidance of a supervisor, the successful candidate will conduct research focused onmeso- and macroscale mathematical modeling of next-generation batteries, while leveraging advancedartificial intelligence (AI) toolsto accelerate scientific discovery. Research areas includesolid-state batteries with lithium and sodium metal anodes, as well as themorphology evolution of materialscoupled with electrochemical and mechanical phenomena.

The selected candidate will developcomputational models at the mesoscale and/or macroscalebased on the principles ofmass, momentum, and energy conservationto describe processes such asmorphological change, dendrite growth, side reactions, delamination, and related behavior in hard and soft materials. A strong emphasis will be placed on theintegration of AI methods and agentic workflowsinto model development and scientific analysis.

This position offers the opportunity to collaborate closely withexperimental teamsworking in areas such aselectrochemical characterization and synchrotron analysis, as well as withtheoretical researchersspecializing inatomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators across Argonne, other national laboratories, universities, and international research institutions.

Key Responsibilities

  • Develop mesoscale and/or macroscale computational models for battery materials and processes

  • Implement models and perform numerical simulations

  • Analyze and interpret simulation and experimental data

  • Integrate AI tools and workflows to enhance modeling and accelerate learning

  • Collaborate with interdisciplinary experimental and theoretical research teams

  • Prepare manuscripts for submission to peer-reviewed journals

  • Present research findings at scientific conferences and meetings

  • Prepare reports, presentations, and technical summaries for group meetings and sponsor reporting requirements

Position Requirements

  • Recent or soon-to-be-completed PhD (within the last 0-5 years) in field of Chemical Engineering, Mechanical Engineering, Materials Science, Chemistry, or a related field

  • A deep understanding ofelectrochemistry, electrochemical engineering, and battery science

  • Strong experience in developing computational models based onmass, momentum, and energy balance principles

  • Strong skills in applyingAI tools and agentic workflowsto scientific research

  • Some experience in proposing, planning, and designing experiments

  • Demonstrated ability to process, analyze, and interpret research results

  • Strong skill in formulating and solving scientific problems

  • Excellent written and oral communication skills

  • Ability to model Argonne's core values of impact, safety, respect, integrity, and teamwork

Job Family

Postdoctoral

Job Profile

Postdoctoral Appointee

Worker Type

Long-Term (Fixed Term)

Time Type

Full timeThe expected hiring range for this position is $72,879.00-$121,465.00.

Please note that the pay range information is a general guideline only. The pay offered to a selected candidate will be determined based on factors such as, but not limited to, the scope and responsibilities of the position, the qualifications of the selected candidate, business considerations, internal equity, and external market pay for comparable jobs. Additionally, comprehensive benefits are part of the total rewards package.

Click here to view Argonne employee benefits!

As an equal employment opportunity employer, and in accordance with our core values of impact, safety, respect, integrity and teamwork, Argonne National Laboratory is committed to a safe and welcoming workplace that fosters collaborative scientific discovery and innovation. Argonne encourages everyone to apply for employment. Argonne is committed to nondiscrimination and considers all qualified applicants for employment without regard to any characteristic protected by law.

Argonne employees, and certain guest researchers and contractors, are subject to particular restrictions related to participation in Foreign Government Sponsored or Affiliated Activities, as defined and detailed in United States Department of Energy Order 486.1A. You will be asked to disclose any such participation in the application phase for review by Argonne's Legal Department.

All Argonne offers of employment are contingent upon a background check that includes an assessment of criminal conviction history conducted on an individualized and case-by-case basis. Please be advised that Argonne positions require upon hire (or may require in the future) for the individual be to obtain a government access authorization that involves additional background check requirements. Failure to obtain or maintain such government access authorization could result in the withdrawal of a job offer or future termination of employment.

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