First-principles Computational Simulations - Postdoctoral Researcher

Lawrence Livermore National Laboratory
Livermore, CA 94550

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Come join Lawrence Livermore National Laboratory (LLNL) where we apply science and technology to make the world a safer place; now one of 2020 Best Places to Work by Glassdoor!

We have multiple openings for Postdoctoral Researchers in the area of first-principles computational simulations of complex reactive interfaces applicable to the fields of energy capture, storage, and conversion. You will be tasked with utilizing high-performance computing systems to directly simulate interfacial chemical reactions and transport phenomena, elucidate structure-composition-property relationships, investigate degradation mechanisms, and work closely with a multidisciplinary team to develop comprehensive multiscale models based on first-principles calculations, in collaboration with LLNL experimentalists performing concurrent measurements on these materials. Modeling activities will support one or more of the following focus areas within the LLNL Laboratory for Energy Applications for the Future (LEAF): (1) heterogeneous catalysis; (2) CO2 capture; (3) reactive transport in porous materials. This position is in the Quantum Simulations group of the Materials Science Division.  Essential Duties
- Perform large-scale quantum simulations of complex interfaces and characterize interfacial properties.
- Compute free energies and kinetic barriers that govern interfacial chemical reactions and transport processes.- Development of models for assessing reactive sites and reaction rates that govern relevant structure-function relationships.- Contribute to and actively participate in the conception, design, and execution of research to address defined problems.- Pursue independent but complementary research interests and interact with a broad spectrum of scientists internally and externally to the Laboratory.- Collaborate with scientists in a multidisciplinary team environment to accomplish research goals.- Document research; publish papers in peer-reviewed journals, and present results within the DOE community and at conferences.- Perform other duties as assigned.
- PhD in Materials Science, Chemistry, Physics, Chemical Engineering, or related field.
- Knowledge of the concepts of density functional theory and first-principles molecular dynamics simulations.- Experience in the application of first-principles simulations to one or more of the following areas: heterogeneous catalysis, polymer degradation, ion transport, solid-liquid and/or solid-solid interfaces.- Ability as an innovative theorist with a broad range of experience in ab initio codes, data acquisition, and data analysis methodologies.- Ability to develop independent research projects documented through publication of peer-reviewed literature.- Proficient verbal and written communication skills as reflected in effective presentations at seminars, meetings and/or teaching lectures.
- Initiative and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.
Desired Qualifications
- Experience with multiscale integration of first-principles calculations within kinetic models, including kinetic Monte Carlo, microkinetic models, and coarse-grained approaches.- Experience with the application of machine learning methods to problems of relevance in materials science.- Experience with methods for free energy sampling, global minimization, and/or complex optimization.

Pre-Employment Drug Test:  External applicant(s) selected for this position will be required to 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.

Security Clearance:  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.  (This process does not apply to foreign nationals.)

For additional information, please see DOE Order 472.2


Note:   This is a two year Postdoctoral appointment with the possibility of extension to a maximum of three years.  Eligible candidates are those who have been awarded a PhD at time of hire date.

About Us

Lawrence Livermore National Laboratory (LLNL), located in the San Francisco Bay Area (East Bay), is a premier applied science laboratory that is part of the National Nuclear Security Administration (NNSA) within the Department of Energy (DOE).  LLNL's mission is strengthening national security by developing and applying cutting-edge science, technology, and engineering that respond with vision, quality, integrity, and technical excellence to scientific issues of national importance.  The Laboratory has a current annual budget of about $2.3 billion, employing approximately 6,900 employees.


LLNL is an affirmative action/ equal opportunity employer. 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, protected veteran status, age, citizenship, or any other characteristic protected by law.


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First-principles Computational Simulations - Postdoctoral Researcher

Lawrence Livermore National Laboratory
Livermore, CA 94550

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