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structure-chemistry-property discovery in magnetic solids and validate them against multi-modal experimental measurements Perform high-throughput first-principles electronic structure calculations (e.g. DFT
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structure methods, including DFT or related approaches. • Excellent programming and data analysis skills. • Track record in leading the writing up of research articles for publication. • Excellent
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well as with theoretical researchers specializing in atomistic simulation, density functional theory (DFT), and ab initio molecular dynamics (AIMD). The successful candidate will also engage with collaborators
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field. Strong computational chemistry background in atomistic simulations, electronic-structure theory, DFT, structure-property relationships, and interpretation of simulation results. Hands-on experience
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thesis research) of experience in DFT-based first-principles calculations. Strong written and oral communication skills are essential, along with the ability to work both independently and collaboratively
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
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lifetimes of spins on surfaces. This approach combines electronic states obtained via a periodic quantum embedding (i.e., equation-of-motion coupled-cluster in periodic DFT, pbcEOM-CC) with a coarse-grained
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simulations, density functional theory (DFT), molecular simulations, or machine-learning potentials. Experience with generative AI, active learning, uncertainty quantification, Bayesian optimization
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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 1 month ago
materials research group led by Dr. Mengen Wang is seeking a postdoc researcher to work on computational materials. The postdoc researcher will perform DFT calculations and develop methods to accelerate