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Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.
Explores QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.
Delves into computational quantum interaction phenomena in materials using high-performance computing, covering N-particle quantum mechanics, ab initio approaches, and the NOMAD Center of Excellence.
