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

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https://doi.org/10.1007/978-3-031-22591-8Techniques to compute absolute free energies of classical many-body systems are discussed with special emphasis on those techniques that can be used to map the phase diagram of solids and liquids. Recent technical advances in the study of multi-component systems and systems consisting of flexible molecules are emphasized.

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MELD

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Democratic Theory and Political Knowledge,A overall view of the quantum Monte Carlo methods which have been applied to the calculation of electronic properties of condensed matter systems is given. The dependance of statistical and systematic errors on trial functions and computer time is discussed. Generic problems and opportunities are identified.

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Lecture Notes on: Free-Energy CalculationsTechniques to compute absolute free energies of classical many-body systems are discussed with special emphasis on those techniques that can be used to map the phase diagram of solids and liquids. Recent technical advances in the study of multi-component systems and systems consisting of flexible molecules are emphasized.

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Interionic Potentials: A Users GuideMost atomistic simulations still use potential models because of their simplicity and convenience. We discuss the status of potentials in ionic and semi-ionic systems; how to obtain them and test them. Both empirical and calculated potentials will be discussed.