Symmetry-adapted modeling for molecules and crystals
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DOI: 10.1103/physrevb.107.195118
Abstract: We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the complete symmetry-adapted multipole basis set… read more here.
Keywords: adapted modeling; modeling molecules; symmetry; symmetry adapted ... See more keywords