Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian
Halbert, Loïc, Vidal, Marta L, Shee, Avijit, Coriani, Sonia, Severo Pereira Gomes, André
Published in Journal of chemical theory and computation (08.06.2021)
Published in Journal of chemical theory and computation (08.06.2021)
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Journal Article
Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Yuan, Xiang, Halbert, Loïc, Visscher, Lucas, Pereira Gomes, André Severo
Published in Journal of chemical theory and computation (26.12.2023)
Published in Journal of chemical theory and computation (26.12.2023)
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Journal Article
Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures
Pototschnig, Johann V, Papadopoulos, Anastasios, Lyakh, Dmitry I, Repisky, Michal, Halbert, Loïc, Severo Pereira Gomes, André, Jensen, Hans Jørgen Aa, Visscher, Lucas
Published in Journal of chemical theory and computation (14.09.2021)
Published in Journal of chemical theory and computation (14.09.2021)
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Journal Article
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures
Yuan, Xiang, Halbert, Loïc, Pototschnig, Johann Valentin, Papadopoulos, Anastasios, Coriani, Sonia, Visscher, Lucas, Pereira Gomes, André Severo
Published in Journal of chemical theory and computation (23.01.2024)
Published in Journal of chemical theory and computation (23.01.2024)
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Journal Article
Cover Image, Volume 120, Issue 21
Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Severo Pereira Gomes, André
Published in International journal of quantum chemistry (01.11.2020)
Published in International journal of quantum chemistry (01.11.2020)
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Journal Article
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Halbert, Loïc, López Vidal, Marta, Shee, Avijit, Coriani, Sonia, Severo Pereira Gomes, André
Published in Journal of chemical theory and computation (04.05.2021)
Published in Journal of chemical theory and computation (04.05.2021)
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Journal Article
Investigating solvent effects on the magnetic properties of molybdate ions (MoO\(_{4}^{2-}\)) with relativistic embedding
Halbert, Loïc, Olejniczak, Małgorzata, Vallet, Valérie, Pereira Gomes, André Severo
Published in arXiv.org (20.05.2020)
Published in arXiv.org (20.05.2020)
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Journal Article
Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Halbert, Loïc, Marta Lopez Vidal, Shee, Avijit, Coriani, Sonia, Pereira Gomes, André Severo
Published in arXiv.org (30.03.2021)
Published in arXiv.org (30.03.2021)
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Journal Article
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Pototschnig, Johann V, Papadopoulos, Anastasios, Lyakh, Dmitry I, Repisky, Michal, Halbert, Loïc, Pereira Gomes, André Severo, Aa Jensen, Hans Jørgen, Visscher, Lucas
Published in arXiv.org (15.03.2021)
Published in arXiv.org (15.03.2021)
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Journal Article
Frequency-Dependent Quadratic Response Properties and Two-photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory
Yuan, Xiang, Halbert, Loic, Visscher, Lucas, Pereira Gomes, Andre Severo
Published in arXiv.org (16.11.2023)
Published in arXiv.org (16.11.2023)
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Journal Article
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Yuan, Xiang, Halbert, Loic, Pototschnig, Johann, Papadopoulos, Anastasios, Coriani, Sonia, Visscher, Lucas, Pereira Gomes, Andre Severo
Published in arXiv.org (16.11.2023)
Published in arXiv.org (16.11.2023)
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Journal Article
The DIRAC code for relativistic molecular calculations
Saue, Trond, Bast, Radovan, Pereira Gomes, Andre Severo, Hans Jørgen Aagaard Jensen, Visscher, Lucas, Aucar, Ignacio Agustın, Roberto Di Remigio, Dyall, Kenneth G, Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Erik Donovan Hedegård, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R, Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L, Nayak, Malaya K, Olejniczak, Małgorzata, Jógvan Magnus Haugaard Olsen, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, Joost N P van Stralen
Published in arXiv.org (14.02.2020)
Published in arXiv.org (14.02.2020)
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