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first-principles (ab initio) simulations, computational materials science, mineral physics, or related areas. Experience with density functional theory simulations, high-performance computing
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for additional job details https://www.inesctec.pt/en/opportunity/AE2026-0234 Work Location(s) Number of offers available1Company/InstituteINESC TECCountryPortugalCityPortoPostal Code4200-465StreetCampus da
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, or foundation models. Familiarity with atomistic simulations (e.g., density functional theory, molecular dynamics). Interest in developing broadly applicable machine-learning methods for physical sciences
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highly desirable. Experience with computational methods such as density functional theory calculations, geometry optimization, and prediction of NMR parameters will be considered an advantage
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, Physics, Materials Science, or a related field Three or more years of postdoctoral experience Strong background in first-principles density functional theory calculations, particularly simulations of light
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] - Dynamical Mean-Field Theory (DMFT) and Density Functional Theory (DFT) - Density Matrix Embedding Theory (DMET) - Density Matrix Renormalization Group (DMRG) - Quantum Monte Carlo (QMC) - Tensor network
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. 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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magic-angle spinning experiments, multinuclear NMR, quadrupolar nuclei, or two-dimensional NMR methods, is highly desirable. Experience with computational methods such as density functional theory
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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that operate at room temperature. In this project, Density Functional Theory (DFT) calculations will be used to simulate defect structures of h-BN, like substitutional, vacancy and interstitial defects