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properties of Li-rich three-dimensional materials for lithium battery cathodes using density functional theory (DFT), molecular dynamics, cluster expansion, machine learning computational techniques. This work
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related field are particularly encouraged to apply.We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular
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characterization, Density functional theory of dielectrics, Polymer synthesis, and fabrication High voltage phenomena Interested applicants should submit a CV and three journal publications. BACKGROUND CHECKS
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using molecular mechanics and hybrid QM/MM methods. Applying density functional theory, correlated wavefunction methods (e.g., MP2, CCSD(T)), and multiconfigurational approaches (e.g., CASSCF, CASPT2
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related field are particularly encouraged to apply.We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular
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the development of hierarchical computational materials discovery schemes combining random structure searching, machine learning, atomistic, and density functional theory (DFT) calculations to accurately and
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related field are particularly encouraged to apply.We seek candidates with expertise in some or all the following areas: density functional theory, deep learning, high-throughput simulations, molecular
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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multi-purpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
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methods at the density-functional and dynamical mean-field-theory levels, metal-insulator and structural phase transitions, quantum critical points, nonlinear and anomalous responses, optical traps, quantum
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. Demonstrated experience in performing simulations at the atomic-scale, such as density functional theory (e.g. VASP, Ab-init, Quantum espresso), molecular dynamics (e.g. LAMMPS, DL-POLY), development of inter