Titlebook: Interatomic Potentials and Simulation of Lattice Defects; Pierre C. Gehlen,Joe R. Beeler,Robert I. Jaffee Book 1972 Plenum Press, New York

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Experimental Techniques Used to Obtain Potentials relatively loosely bound and which are responsible for most of the characteristic properties of the metallic state. The aim of the pseudopotential method is to transform the equation . into . where . is the kinetic energy operator, . the (Hartree) potential, and .. is a . wave function that has non

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Molecular Dynamics Studies of Liquids only input requirement. The basic calculation is simply the solution of the classical equations of motion for a few hundred particles interacting with the given potential; the ‘data’ provided by such a computer ‘experiment’ can then be used to calculate a variety of liquid properties..This presenta

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Derivation of Long-Range Interaction Energies from Diffuse Scattering in Diffraction Patterns-ray, neutron or electron diffraction patterns and the Fourier transform of the pair-wise interaction energy function. Available diffraction data has been used to derive information on the form of the long-range oscillatory potentials attributable to conduction-electron energy terms. On this basis,

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Computer Experiments with Lattice Models analytical treatment and to definitive study by experimental means, have been employed, and the results have been surprising and enlightening. The picturesque term “computer experiments” is appropriate for such work. In a sense this is a third estate of physics.

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Kanzaki Forces and Electron Theory of Displaced Charge in Relaxed Defect Lattices The calculations require knowledge of:.The central result of this paper then is a form of ρd(r) which is a sum of two terms:.Some preliminary numerical results for ..(r) for a vacancy in copper are presented.