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The study of material properties on the atomic level is a complicated problem because it involves complex interactions between the basic constituents (nuclei and electrons). Nowadays, it is possible to deal with this problem using computational simulation. In this process a computer is used to numerically solve the equations that describe a particular situation. Simulations are used in all fields of sciences: mathematics, physics, chemistry, biology, geology, etc. Computational methods are very useful when experiments are impossible or extremely difficult, for example, to study materials at very high pressure or to analyze metastable phases.
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Ab Initio High-Pressure Simulations
(other)
by A. Muñoz and P. Rodríguez-Hernández
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