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most citedVariational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

15 citations · 22 across the 5 of their papers we have counts for

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Showing 2023 · physics.chem-phShow all

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physics.chem-ph2023★ 15 cited

Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

P. del Mazo-Sevillano, J. Hermann

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy o…

physics.chem-ph2023★ 4 cited

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H $_{2}$ + H $_{2}^{+}$ $\to$ H $_{3}^{+}$ + H reaction: application to plasma modeling

P. del Mazo-Sevillano, D. Félix-González, A. Aguado +3

The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H $_{2}^{+}$ reactant…

Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2​ + H2+​ → H3+​ + H reaction: application to plasma modeling

Vibrational, non-adiabatic and isotopic effects in the dynamics of the H $_{2}$ + H $_{2}^{+}$ $\to$ H $_{3}^{+}$ + H reaction: application to plasma modeling