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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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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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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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have expertise and experience in executing density functional theory (DFT) calculations, microkinetic modeling, kinetic Monte Carlo simulations, and Machine learning methods. Minimum Qualifications: Must
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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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deposition (ALD). The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms
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-learning trained using the van der Waals corrected hybrid density functional theory (DFT) enabled SeA approach [J. Chem. Theory Comput. 19, 4182 (2023)]. The SeA approach is an accurate and efficient high
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proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation of material properties, electronic structure, and atomic-scale behavior
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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation
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proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation of material properties, electronic structure, and atomic-scale behavior