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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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batteries. The main objective is to develop a molecular-level understanding of electrolyte degradation and to predict chemical stability by constructing reaction networks based on density functional theory
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to) SIESTA (www.siesta-project.org) and its TranSIESTA functionality. SIESTA is a multipurpose first-principles method and program, based on Density Functional Theory, which can be used to describe the atomic
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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