Table A1.

Atomic units used in this work and their relation to SI units: [120].

	Atomic Unit	Relation to SI
charge density, ρ	au	$=e{a}_0^{-3}\approx 1.08120\times {10}^{-12}\mathrm{C}{\mathrm{m}}^{-3}$
electric charge, Q	proton charge, e	$\approx 1.60218\times {10}^{-19}\mathrm{C}$
energy, U	hartree, Eh	$={\hslash }^2/m_e{a}_0^2\approx 4.35975\times {10}^{-18}\mathrm{J}$
length, l	bohr, a0	$=4\pi {\epsilon }_0\hslash /m_e{e}^2\approx 5.29177\times {10}^{-11}\mathrm{m}$
mass, m	electron mass, me	$\approx 9.10939\times {10}^{-31}\mathrm{kg}$
time, t	au of time	$=\hslash /E_{\mathrm{h}}\approx 2.41888\times {10}^{-17}\mathrm{s}$