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First-principles approach to material and nano system properties

2020-01-19 10:16

ABINIT: Firstprinciples approach to material and nanosystem properties Article (PDF Available) in Computer Physics Communications 180(12): December 2009 with 859 ReadsQuantum mechanics and electromagnetism are widely perceived as leading to a firstprinciples approach to materials and nanosystems: if the needed software applications and corresponding hardware were available, their properties could be obtained without any first-principles approach to material and nano system properties

Nov 05, 2008 Firstprinciples studies on the intrinsic mechanical properties of various materials and systems through ab initio tensile and shear testing simulations based on densityfunctional theory are reviewed. For various materials, ideal tensile and shear strength and features of the deformation of bulk crystals without any defects have been examined, and the relation with the bonding nature has been

Request PDF on ResearchGate On Jan 1, 2009, Xavier Gonze and others published ABINIT: Firstprinciples approach to material and nanosystem properties ABINIT: Firstprinciples approach to material and nanosystem properties NanoBio Spectroscopy Group first-principles approach to material and nano system properties of the \ rstprinciples approach, at the expense of some approximations. On the basis of such methodologies, in the eighties, it became clear that numerous properties of materials, like total energies, electronic structure, and dynamical, dielectric, mechanical, magnetic, vibrational properties

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