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First-principles simulation: ideas, illustrations and the CASTEP code

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Engineering, Material Simulation, Simulation +22

The Elastic Behaviour of a Crystalline Aggregate

R. Hill · Proceedings of the Physical Society Section A · 1952 · 10.8K citations

Engineering, Micromechanics, Mechanical Engineering +16

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

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GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

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Gautam Ghosh, Mark Asta · Acta Materialia · 2005 · 261 citations

Materials Science, Materials Engineering, Engineering +9