Atomistic and Data-Driven Modeling of Materials for Energy Applications - Postdoctoral Researcher

Lawrence Livermore National Laboratory; Livermore (CA); On-site; USD 105,000 - 142,000; Full time

Job summary

Lawrence Livermore National Laboratory (LLNL) invites applications for a Postdoctoral Researcher in atomistic and data-driven modeling of materials for energy applications. The role focuses on electronic structure, thermodynamics, and ML-driven materials discovery within the Quantum Simulations Group in the Materials for Emerging Applications and Extreme Conditions section.

This on-site position requires full-time presence.

Qualifications

• Ph.D. degree completed or anticipated by hire date in relevant field.
• Experience applying density functional theory or advanced electronic structure to complex materials.
• Experience performing large-scale molecular dynamics simulations on HPC environments.
• Experience with ML-based approaches, cluster expansion, kinetic Monte Carlo, phase-field, or surrogate model development relevant to energy applications.
• Ability to work independently, analyze results, and communicate findings through publications and presentations.

Responsibilities

• Perform electronic structure theory-based simulations of complex materials (oxides and multi-element systems).
• Perform thermodynamic and kinetic analyses of chemical reactions and phase transitions at surfaces and interfaces.
• Perform non-equilibrium molecular dynamics simulations and first-principles calculations to study materials under external stimuli.
• Derive structure–composition–property relationships using statistical, analytical, and ML-based methodologies.
• Develop ML interatomic potentials and surrogate models based on physics-informed descriptors.
• Collaborate with computational and experimental scientists; document research and present results internally and at conferences.

Skills

Density functional theory

Molecular dynamics simulations

Machine learning / surrogate modeling

Statistical analysis

Interdisciplinary collaboration

Education

Ph.D. degree in Materials Science, Chemistry, Physics, Mechanical Engineering or related field

Tools

High-performance computing (HPC)

Machine-learning frameworks

Job description

Atomistic and Data-Driven Modeling of Materials for Energy Applications - Postdoctoral Researcher

Entry Level | Full-time
Physical Life Sciences | Livermore, CA | 09/08/2026
Reference #: REF8671X
Job Code: PDS.1 Post-Dr Research Staff 1
Organization: Physical and Life Sciences
Position Type: Post Doctoral
Security Clearance: None/Position does not require US citizenship (assignments longer than 179 days require a federal background investigation)
Drug Test: Required for external applicant(s) selected for this position (includes testing for use of marijuana)
Medical Exam: Not applicable

Lawrence Livermore National Laboratory (LLNL) has turned bold ideas into world-changing impact advancing science and technology to strengthen U.S. security and promote global stability.

Our mission spans four critical national security areas nuclear deterrence, threat preparedness, energy security, and multi-domain defense empowering teams to take on the toughest challenges of today and tomorrow. With a culture built on innovation and operational excellence, LLNL is a place where your expertise can make a real impact.

Job Description

We have multiple openings for Postdoctoral Researcher Positions to conduct mentored research in atomistic and data-driven modeling of materials for energy applications. Key focus areas include investigating reactivity, transport, and phase evolution at heterogeneous interfaces; predicting materials degradation and coupled chemo-electro-mechanical response under operating conditions; understanding electronic properties of materials under non-equilibrium conditions; and developing data science approaches for predicting materials performance across scales. You will work closely with a multidisciplinary team in support of projects sponsored by the Basic Energy Sciences, Transportation Technologies Offices, and Office of Electricity within the Department of Energy, and internal LDRD programs. This position is within the Quantum Simulations Group within the Materials for Emerging Applications and Extreme Conditions section of the Materials Science Division in the Physical and Life Sciences Directorate.

This position requires full-time on-site presence due to the nature of the work.

Note: This is a two-year Postdoctoral appointment with the possibility of extension to a maximum of three years. Eligible candidates are recent PhDs within five years of the month of the degree award at time of hire date.

You will

• Perform electronic structure theory-based simulations of complex materials, such as oxides and multi-element systems.
• Perform thermodynamic and kinetic analyses of chemical reactions and phase transitions at surfaces and interfaces.
• Perform non-equilibrium molecular dynamics simulations & first-principles calculations to study materials response under externally applied stimuli.
• Derive structure-composition-property relationships using statistical, analytical, and machine-learning based methodologies.
• Develop machine-learning interatomic potentials and surrogate models based on physics-informed descriptors for property evaluation and prediction.
• Contribute to the planning, design, and execution of assigned research activities under the guidance of senior scientists and project leadership. Collaborate with computational and experimental scientists in a multidisciplinary team environment to accomplish research goals.
• Develop increasing technical independence while pursuing research activities aligned with project and program goals; interact with collaborators within and outside the Laboratory. Document research, contribute to peer-reviewed publications, and present results within the DOE community and at conferences/technical meetings.
• Perform other duties as assigned.

Qualifications

• Must be eligible to access the Laboratory in compliance with Section 3112 of the National Defense Authorization Act (NDAA). See Additional Information section below for details.
• Ph.D. degree completed, or anticipated to be completed by the hire date, in Materials Science, Chemistry, Physics, Mechanical Engineering or a related field.
• Experience in the application of density functional theory and/or advanced electronic structure theory for simulating complex materials, including oxides and multi-element systems
• Experience performing large-scale molecular dynamics simulations on high-performance computing environments.
• Additional experience in at least one of the following methods: machine-learning based approaches, cluster expansion, advanced statistical analysis, kinetic Monte Carlo simulations, phase-field modeling, reduced order, descriptor or surrogate model development as relevant to energy related applications.
• Ability to perform technical assignments with increasing independence, analyze results, and contribute to solutions for defined research problems. Ability to contribute to research directions under mentorship and communicate results effectively through peer-reviewed publications and technical presentations. Proficient verbal and written communication skills to collaborate effectively in a team environment, prepare written reports and present and explain technical information.
• Interpersonal skills necessary to interact with scientists, engineers and other technical and administrative staff in a collaborative, multidisciplinary team environment.

Qualifications We Desire

• Experience with computational workflow development and multiscale model integration
• Experience in modeling highly disordered materials and/or heterogeneous interfaces
• Experience with AI/ML-enabled materials discovery, surrogate modeling, and generative models.
• Experience with Bayesian optimization, uncertainty quantification, sensitivity analysis, and Pareto front analysis.
• Experience supporting DOE consortia or multi-laboratory data integration efforts.

Pay Range

$123,048 Annually

This is the lowest to highest salary we in good faith believe we would pay for this role at the time of this posting. An employee’s position within the salary range will be based on several factors including, but not limited to, specific competencies, relevant education, qualifications, certifications, experience, skills, seniority, geographic location, performance, and business or organizational needs.

Additional Information

#LI-Onsite

Position Information

This is a Postdoctoral appointment with the possibility of extension to a maximum of three years, open to those who have been awarded a PhD at time of hire date.

Why Lawrence Livermore National Laboratory?

• Included in 2026Best Places to Work by Glassdoor!
• Flexible schedules (*depending on project needs)

None required. However, if your assignment is longer than 179 days cumulatively within a calendar year, you must go through the Personal Identity Verification process. This process includes completing an online background investigation form and receiving approval of the background check.

National Defense Authorization Act (NDAA)

The 2025 National Defense Authorization Act (NDAA), Section 3112, generally prohibits citizens of China, Russia, Iran and North Korea without dual US citizenship or legal permanent residence from accessing specific non-public areas of national security or nuclear weapons facilities. The restrictions of NDAA Section 3112 apply to this position. To be qualified for this position, Candidates must be eligible to access the Laboratory in compliance with Section 3112.

Pre-Employment Drug Test

External applicant(s) selected for this position must pass a post-offer, pre-employment drug test. This includes testing for use of marijuana as Federal Law applies to us as a Federal Contractor.

Wireless and Medical Devices

Per the Department of Energy (DOE), Lawrence Livermore National Laboratory must meet certain restrictions with the useand/or possession ofmobile devices in Limited Areas. Depending on your job duties, you may be required to work in a Limited Area whereyou are not permitted to have a personal and/or laboratory mobile devicein your possession. This includes, but not limited to cell phones, tablets, fitness devices, wireless headphones, and other Bluetooth/wireless enabled devices.

Ifyou useamedical device, whichpairs with a mobile device,you must still follow the rules concerningthe mobile device in individual sections within Limited Areas. Sensitive Compartmented Information Facilities requireseparate approval. Hearing aids without wireless capabilities or wireless that has been disabled are allowed in Limited Areas, Secure Space and Transit/Buffer Space within buildings.

We are an equal opportunity employer that is committed to providing all with a work environment free of discrimination and harassment. All qualified applicants will receive consideration for employment without regard to race, color, religion, marital status, national origin, ancestry, sex, sexual orientation, gender identity, disability, medical condition, pregnancy, protected veteran status, age, citizenship, or any other characteristic protected by applicable laws.

Reasonable Accommodation

Our goal is to create an accessible and inclusive experience for all candidates applying and interviewing at the Laboratory. If you need a reasonable accommodation during the application or the recruiting process, please use our online form to submit a request.

The California Consumer Privacy Act (CCPA) grants privacy rights to all California residents. The law also entitlesjob applicants, employees, and non-employee workers to be notified of what personal information LLNL collects and for what purpose. The Employee Privacy Notice can be accessed here .

Operated by the Lawrence Livermore National Security, LLC for theDepartment of Energy's National Nuclear Security AdministrationLearn about the Department of Energy's Vulnerability Disclosure Program