Power Series Methods for Cellular Calculations on Atoms, Molecules and Solids
Evidence is accumulating 1–5 that a calculation of the total energy of a molecule or crystal by the Xα method, as a function of nuclear positions, gives a surprisingly good approximation to the correct value. Unfortunately, most existing calculations of this type use either the muffin-tin or the overlapping-sphere method, neither of which is based on sufficiently sound foundations to give one complete confidence in the results. It is therefore highly desirable to look into as accurate methods as possible to make this calculation. The cellular formulation seems to be the first step in this direction.
KeywordsWave Function Charge Density Power Series Spherical Harmonic Power Series Expansion
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