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Density functional theory (DFT) is a quantum mechanical model used to estimate the electronic structure of molecules and condensed matter. In broad terms, DFT works by treating all the electrons in the system as a single electron density, and computing physical quantities of interest as functionals of that electron density. (from Physics.SE)

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I want to perform the relaxed scan (or relaxed surface scan) for the valence angle energy of Si–O–Ca, Si–O–Mg, Al–O–Ca, and Al–O–Mg. I will use DFT (ORCA), probably B3LYP and triple zeta basis set (De …
asked Jun 11 by exsonic01
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I have Pyrope (Mg3Al2(SiO4)3) crystal structure, downloaded from materialsproject: https://materialsproject.org/materials/mp-6073/# It appeared as triclinic cell, but if you download CIF file and op …
asked Jul 1 by exsonic01