most citedHalf or full core-hole in density functional theory X-ray absorption spectrum calculations of water?

98 citations · 98 across the 1 of their papers we have counts for

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1 paper

cond-mat.soft2007★ 98 cited

Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?

Matteo Cavalleri, Michael Odelius, Dennis Nordlund +2

We analyze the performance of two different core-hole potentials in the theoretical modeling of XAS of ice, liquid and gas phase water; the use of a full core-hole (FCH) in the cal…