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Freelance Density Functional Theory Jobs (NOW HIRING)

AeroVironment, Inc.

$89 - $135/hr

Utilize Density Functional Theory (DFT) and other QM methods to calculate electronic structures and refine transition-state models for bioinorganic complexes. * Structural Bioinformatics:

New

Lam Research

Computational Senior Engineer

Fremont, CA · On-site

$119K - $261K/yr

... density functional theory (DFT) calculations to support development of next-generation simulation capabilities Utilize computational chemistry learning to support process engineering research ...

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Freelance Density Functional Theory information

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 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 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 1% As Needed, 89% Full Time, 6% Part Time, and 4% Contract. Highlights an 86% Physical, 4% Hybrid, and 10% Remote job distribution.

Postdoctoral Appointee -- Atomistic and Molecular Scale Modeling of Materials, Onsite

Sandia

Livermore, CA • On-site

Full-time

Medical, Retirement, PTO

Posted 27 days ago

Key responsibilities

  • Apply atomistic simulation techniques such as DFT, molecular dynamics, and kinetic Monte Carlo to study material interactions and mechanisms.

  • Develop models of microstructure evolution and mechanical properties of aging structural materials through collaboration with experts.

  • Present research findings at conferences and publish results in peer-reviewed journals.

Job description

About Sandia
Sandia National Laboratories is the nation's premier science and engineering lab for national security and technology innovation, with teams of specialists focused on cutting-edge work in a broad array of areas. Some of the main reasons we love our jobs:
  • Challenging work with amazing impact that contributes to security, peace, and freedom worldwide
  • Extraordinary co-workers
  • Some of the best tools, equipment, and research facilities in the world
  • Career advancement and enrichment opportunities
  • Flexible work arrangements for many positions include 9/80 (work 80 hours every two weeks, with every other Friday off) and 4/10 (work 4 ten-hour days each week) compressed workweeks, part-time work, and telecommuting (a mix of onsite work and working from home)
  • Generous vacation, strong medical and other benefits, competitive 401k, learning opportunities, relocation assistance and amenities aimed at creating a solid work/life balance*

World-changing technologies. Life-changing careers. Learn more about Sandia at: http://www.sandia.gov
*These benefits vary by job classification.
What Your Job Will Be Like
We are seeking a Postdoctoral Appointee with a focused background in kinetic Monte Carlo, Molecular Dynamics (MD), Dislocation Dynamics (DD), and/or Density Functional Theory (DFT) to join our interdisciplinary team of scientists and professionals. As part of this work, you will apply fundamental scientific principles in complex material simulations for property estimation and mechanism discovery. Examples include oxide formation in various metallic systems, nucleation and growth mechanisms of helium bubbles, as well as hydride formation and stability in irradiated materials. Our work strongly couples both experimental and theoretical approaches to provide innovative and robust solutions. This work is expected to lead to the publication of research findings in peer reviewed journal articles and technical reports.
On Any Given Day, you may be called on to:
  • Apply atomistic simulations (e.g., DFT, molecular dynamics, kinetic Monte Carlo) to study problems related to interstitial interactions with metals in extreme environments.
  • Interact with experts in diverse fields to develop models of microstructure evolution and mechanical properties of aging structural materials.
  • Work independently as well as contribute creatively to team efforts
  • Present results at national/international meetings and publish research in high profile peer-reviewed journals

Due to the nature of the work, the selected applicant must be able to work onsite.
Qualifications We Require
  • Ph.D. in Material Science, Physics, Chemistry, Mechanical or Aerospace Engineering, or related discipline
  • Demonstrated experience publishing peer-reviewed journal articles
  • Ability to obtain and maintain a DOE Q clearance

Qualifications We Desire
  • Strong written and communication skills
  • Ability to work in a team environment
  • Demonstrated technical background in atomic scale modeling
  • Experience with materials physics
    • modeling interstitial interactions with materials
    • radiation damage in materials
  • Familiarity with UNIX/Linux operating systems and code development (HPC environments)
  • Proficiency in modern programming languages such as C++ and Python
  • Experience with modeling and simulation tools; ability to assess tool capabilities and limitations when selecting and utilizing tools to perform simulations
    • Skills at utilizing high-performance computing resources to efficiently manage and perform large-scale simulations
    • Experience with atomistic simulation codes (e.g. LAMMPS), and visualization software (e.g. OVITO, VMD)
    • Experience with DFT codes (e.g. VASP)
    • Dislocation Dynamics experience (e.g. ParaDIS)
  • Experience with machine learning

About Our Team
The Materials Physics department performs fundamental research on the structure and properties of materials to support programs in energy research, device physics, materials reliability, and national security. Specific activities include experimental and modeling studies of surface electronic structure and surface atomic structure and dynamics of metals, oxides, low dimensional semiconductors, and adsorbates; atomic-scale structure and composition analysis of metals, semiconductors, and composites; electrical and optical properties of low-dimensional semiconductors and optoelectronic devices; and the structural and electrochemical characterization of solid-state ionic materials. The Department supports internal and external sponsors and government agencies that seek solutions to problems of fundamental scientific inquiry, energy sustainability, and national defense.
Posting Duration
This posting will be open for application submissions for a minimum of three (3) calendar days, including the 'posting date'. Sandia reserves the right to extend the posting date at any time.
Security Clearance
Sandia is required by DOE to conduct a pre-employment drug test and background review that includes checks of personal references, credit, law enforcement records, and employment/education verifications. Applicants for employment need to be able to obtain and maintain a DOE Q-level security clearance, which requires U.S. citizenship. If you hold more than one citizenship (i.e., of the U.S. and another country), your ability to obtain a security clearance may be impacted.
Applicants offered employment with Sandia are subject to a federal background investigation to meet the requirements for access to classified information or matter if the duties of the position require a DOE security clearance. Substance abuse or illegal drug use, falsification of information, criminal activity, serious misconduct or other indicators of untrustworthiness can cause a clearance to be denied or terminated by DOE, resulting in the inability to perform the duties assigned and subsequent termination of employment.
EEO
All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, sexual orientation, gender identity, national origin, age, disability, or veteran status and any other protected class under state or federal law.
NNSA Requirements for MedPEDs
If you have a Medical Portable Electronic Device (MedPED), such as a pacemaker, defibrillator, drug-releasing pump, hearing aids, or diagnostic equipment and other equipment for measuring, monitoring, and recording body functions such as heartbeat and brain waves, if employed by Sandia National Laboratories you may be required to comply with NNSA security requirements for MedPEDs.
If you have a MedPED and you are selected for an on-site interview at Sandia National Laboratories, there may be additional steps necessary to ensure compliance with NNSA security requirements prior to the interview date.
Position Information
This postdoctoral position is a temporary position for up to one year, which may be renewed at Sandia's discretion up to five additional years. The PhD must have been conferred within five years prior to employment.
Individuals in postdoctoral positions may bid on regular Sandia positions as internal candidates, and in some cases may be converted to regular career positions during their term if warranted by ongoing operational needs, continuing availability of funds, and satisfactory job performance.

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