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تسجيل مستخدم جديدSystematic improvability in quantum embedding for real materials
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Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However while these can be accurate, they generally lack the ability to be rigorously improved and still often rely on empirical parameters. Here, we reformulate quantum embedding to ensure the ability to systematically converge properties of real materials with accurate correlated wave function methods, controlled by a single, rapidly convergent parameter. By expanding supercell size, basis set, and the resolution of the fluctuation space of an embedded fragment, we show that the systematic improvability of the approach yields accurate structural and electronic properties of realistic solids without empirical parameters, even across changes in geometry. Results are presented in insulating, semi-metallic, and more strongly correlated regimes, finding state of the art agreement to experimental data.
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