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, 7503–7507 (2015) • collaborate with theoreticians at CEMES to compare experiments with the band structure first-principles calculations based on the density functional theory (DFT). The National Intense
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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an autonomous framework for setting up, executing, and optimizing complex electronic structure workflows, ranging from ground-state Density Functional Theory (DFT) to many-body perturbation theory methods such as
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in Journal Citation Indexed (JCR) journals. Qualification or experience in any of the following disciplines: Life Cycle Assessment, Density Functional Theory or Materials Experimentation
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disciplines: Life Cycle Assessment, Density Functional Theory or Materials Experimentation & Characterization. WHAT WE OFFER A competitive and negotiable salary, commensurate with experience and expertise
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functional theory (DFT), anharmonic lattice dynamics, machine learning force fields, transport, and high-performance computing (HPC). Position Specific Responsibilities/activities: Perform ab-initio
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Skills Familiarity with density functional theory and beyond-mean-field techniques. Knowledge of high-performance computing methods. The duties, qualification requirements, and language skills of a
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Description Job Duties: Conduct the computational and theoretical research on magnetic and topological properties in van der Waals materials using Density Functional Theory (DFT) calculations, tight-binding and
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Physics, Materials Science, Chemistry, Chemical Engineering, Applied Physics, or a closely related field with a focus on computational materials modeling. Density Functional Theory (DFT) for surfaces and
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build using molecular dynamics, the MACE foundation models and density functional theory. Main Tasks and responsibilities: AI4LSQUANT aims to accelerate quantum modelling by learning fast, accurate