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Atomistic models

Atomistic models (PDF version, 2.58MB) aim at simulating the behaviour of larger molecular systems maintaining atomistic detail, but often removing an explicit representation of the electrons. These models can be atomistic Hamiltonians or be based on statistical mechanics, statistical thermodynamics and other probabilistic theory. They describe the forces applied to each single atom in a large system and explain macroscopic structural, thermo-dynamical and dynamical properties (e.g. temperature, pressure, work, heat, free energy, entropy , spin and spectra of these variables).