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Field
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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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Research Engineer - Tools developer for LSQUANT platform (Theoretical and Computational Nanoscience)
Personal Competences: Demonstrated competitive ability in using DFT simulations, and machine learning techniques and DFT. Demonstrated strong coding skills and a passion for UX/UI design. Summary
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will be complemented by computer model simulations using available capabilities based on methods such as density functional theory (DFT). [3] [1] J. Ilavsky, F. Zhang, R.N. Andrews, I. Kuzmenko, P.R
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highly challenging task. The project uses Machine Learning (ML), in combination with DFT and state-of-the-art Boltzmann transport methods, to predict, accelerate, and scale the computation of electronic
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made significant progress in this direction by merging machine learning interatomic potentials (MLIPs) trained on density functional theory (DFT) data, and enhanced sampling techniques to reach the
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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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. The work will use a computational-first approach, with experimental validation when useful, combining DFT, molecular dynamics, and multiscale modelling to connect molecular structure with reaction pathways
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a Research Fellow to contribute to a project focused on focused on data-driven discovery of atomic catalysts. Key Responsibilities: Theoretical predictions using DFT and machine learning, and
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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