Nose-Hoover thermostat H_NH = sum p^2/(2m) + U + p_s^2/(2Q) + g k_B T ln(s)

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Nose-Hoover thermostat framework (Nose 1984 J Chem Phys 81, 511; Hoover 1985 PRA 31, 1695). Setup: canonical (NVT) MD is achieved by extending H(q, p) with bath DOF s and conjugate p_s: H_NH = sum p_i^2/(2 m_i) + U(q) + p_s^2/(2 Q) + g k_B…

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