Titlebook: Computer Simulation in Materials Science; Interatomic Potentia Madeleine Meyer,Vassilis Pontikis Book 1991 Kluwer Academic Publishers 1991

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Monte Carlo: Choosing Which Game to Playque of Markov-chain importance-sampling is recalled, and a number of ways of applying it are briefly described. These include the familiar “Metropolis” implementation, so effective for some purposes, but also some other approaches which for other purposes are more powerful.

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Potentials for the Classical Simulation of Molecular Systems: Current and Future Model Intermoleculas. However, this model does not always provide satisfactory results, because it is too simple. Recent advances in the theory of intermolecular forces have led to more realistic, ab initio based, anisotropic site-site potentials for small polyatomic molecules, and show the way forward for the develop

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Quantum Simulation Using Path Integrals tool for the simulation of quantum systems. The implementation of path integration in statistical mechanics is known as the classical isomorphism. It enables us to obtain finite temperature quantum expectation values as averages over the fluctuations of an entirely classical system. The emphasis wi

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Monte Carlo: Choosing Which Game to Playque of Markov-chain importance-sampling is recalled, and a number of ways of applying it are briefly described. These include the familiar “Metropolis” implementation, so effective for some purposes, but also some other approaches which for other purposes are more powerful.

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