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20152022
most citedXDFT: an efficient first-principles method for neutral excitations in molecules

21 citations · 73 across the 10 of their papers we have counts for

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cond-mat.mtrl-sci2021★ 5 cited

Changes in polarization dictate necessary approximations for modeling electronic de-excitation intensity: an application to X-ray emission

Subhayan Roychoudhury, Leonardo A. Cunha, Martin Head-Gordon +1

We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spe…