Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

Omar, Karwan Ali; Korsaye, Feven Alemu; Tandiana, Rika; Tolu, Damien; Deviers, Jean; Wu, Xiaojing; Parise, Angela; Alvarez-Ibarra, Aurélio; Moncada, Félix; Pedroza-Montero, Jesús N.; Mejı́a-Rodrı́guez, Daniel; Van-Oanh, Nguyen-Thi; Cailliez, Fabien; Clavaguéra, Carine; Hasnaoui, Karim; Lande, Aurélien de la

doi:10.1140/epjs/s11734-023-00905-6

Cited by 3 publications

(1 citation statement)

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“…The extension of ADFT to Real-Time-Dependent ADFT was previously shown to be robust and accurate. We refer the reader to recent reviews for more details on the RT-TD-ADFT formalism. , We used the automatically generated GEN-A2 auxiliary basis set to expand the auxiliary electronic densities. The auxiliary sets are automatically built from the atomic orbital basis set to span the space covered by the latter.…”

Section: Gaussian-type Orbitals For the Continuummentioning

confidence: 99%

Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory

Tandiana,

Omar,

Luppi

et al. 2023

J. Chem. Theory Comput.

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The electronic stopping power is an observable property that quantifies the ability of swift ions to penetrate matter to transfer energy to the electron cloud. The recent literature has proven the value of Real-Time Time-Dependent Density Functional Theory to accurately evaluate this property from first-principles, but questions remain regarding the capability of computer codes relying on atom-centered basis functions to capture the physics at play. In this Perspective, we draw attention to the fact that irradiation by swift ions triggers electron emission into the continuum, especially at the Bragg peak. We investigate the ability of Gaussian atomic orbitals (AOC), which were fitted to mimic continuum wave functions, to improve electronic stopping power predictions. AOC are added to standard correlation-consistent basis sets or STO minimal basis sets. Our benchmarks for water irradiation by fast protons clearly advocate for the use of AOC, especially near the Bragg peak. We show that AOC only need to be placed on the molecules struck by the ion. The number of AOC that are added to the usual basis set is relatively small compared to the total number of atomic orbitals, making the use of such a basis set an excellent choice from a computational cost point of view. The optimum basis set combination is applied for the calculation of the stopping power of a proton in water with encouraging agreement with experimental data.

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Section: Gaussian-type Orbitals For the Continuummentioning

confidence: 99%