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Coccia, Emanuele, Assaraf, Roland, Luppi, Eleonora, Toulouse, Julien (2017) Ab initiolifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets. The Journal of Chemical Physics, 147 (1). 14106pp. doi:10.1063/1.4991563

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Reference TypeJournal (article/letter/editorial)
TitleAb initiolifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets
JournalThe Journal of Chemical Physics
AuthorsCoccia, EmanueleAuthor
Assaraf, RolandAuthor
Luppi, EleonoraAuthor
Toulouse, JulienAuthor
Year2017 (July 7)Volume147
Issue1
PublisherAIP Publishing
DOIdoi:10.1063/1.4991563Search in ResearchGate
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Mindat Ref. ID2393312Long-form Identifiermindat:1:5:2393312:7
GUID0
Full ReferenceCoccia, Emanuele, Assaraf, Roland, Luppi, Eleonora, Toulouse, Julien (2017) Ab initiolifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets. The Journal of Chemical Physics, 147 (1). 14106pp. doi:10.1063/1.4991563
Plain TextCoccia, Emanuele, Assaraf, Roland, Luppi, Eleonora, Toulouse, Julien (2017) Ab initiolifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets. The Journal of Chemical Physics, 147 (1). 14106pp. doi:10.1063/1.4991563
In(2017, July) The Journal of Chemical Physics Vol. 147 (1) AIP Publishing

See Also

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Marchetta, Marco, Morassut, Chiara, Toulouse, Julien, Coccia, Emanuele, Luppi, Eleonora (2024) Time-dependent ab initio molecular-orbital decomposition for high-harmonic generation spectroscopy. The Journal of Chemical Physics, 161 (20). doi:10.1063/5.0235179
Pauletti, Carlo Federico, Coccia, Emanuele, Luppi, Eleonora (2021) Role of exchange and correlation in high-harmonic generation spectra of H2, N2, and CO2: Real-time time-dependent electronic-structure approaches. The Journal of Chemical Physics, 154 (1) 14101pp. doi:10.1063/5.0033072
Coccia, Emanuele, Luppi, Eleonora (2022) Time-dependent ab initio approaches for high-harmonic generation spectroscopy. Journal of Physics: Condensed Matter, 34 (7) 73001pp. doi:10.1088/1361-648x/ac3608
Albrecht, Paul Anton; Morassut, Chiara; Coccia, Emanuele; Klamroth, Tillmann; Saalfrank, Peter; Luppi, Eleonora (2025) Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets. The Journal of Chemical Physics, 163 (2). doi:10.1063/5.0254429
Franck, Odile, Mussard, Bastien, Luppi, Eleonora, Toulouse, Julien (2015) Basis convergence of range-separated density-functional theory. The Journal of Chemical Physics, 142 (7). 74107pp. doi:10.1063/1.4907920
Toulouse, Julien, Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Éric, Luppi, Eleonora (2022) Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom. The Journal of Chemical Physics, 157 (24) 244104 doi:10.1063/5.0134645
Zapata, Felipe, Luppi, Eleonora, Toulouse, Julien (2019) Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra. The Journal of Chemical Physics, 150 (23). 234104pp. doi:10.1063/1.5096037
Giner, Emmanuel, Pradines, Barthélemy, Ferté, Anthony, Assaraf, Roland, Savin, Andreas, Toulouse, Julien (2018) Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach. The Journal of Chemical Physics, 149 (19). 194301pp. doi:10.1063/1.5052714
Luppi, Eleonora, Coccia, Emanuele (2021) Probing the molecular frame of uracil and thymine with high-harmonic generation spectroscopy. Physical Chemistry Chemical Physics, 23 (6) 3729-3738 doi:10.1039/d0cp05559j
Morassut, C., Coccia, E., Luppi, E. (2023) Quantitative performance analysis and comparison of optimal-continuum Gaussian basis sets for high-harmonic generation spectra. The Journal of Chemical Physics, 159 (12) doi:10.1063/5.0153825
Znaïda, Aurore; Toulouse, Julien (2025) Double-hybrid density-functional theory with density-based basis-set correction. The Journal of Chemical Physics, 163 (10). doi:10.1063/5.0286745
 
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