Výsledky vyhledávání - "Pierre-Olivier Roy"

The fourth-order expansion of the exchange hole and neural networks to construct exchange-correlation functionals

Autor: Etienne Cuierrier, Pierre-Olivier Roy, Rodrigo Wang, Matthias Ernzerhof

Publikováno v: The Journal of chemical physics. 157(17)

The curvature Q σ of spherically averaged exchange (X) holes ρX, σ(r, u) is one of the crucial variables for the construction of approximations to the exchange–correlation energy of Kohn–Sham theory, the most prominent example being the Becke�

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f57d32df605be1da4731b7e764898b3d
https://pubmed.ncbi.nlm.nih.gov/36347712

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LC-IMPACT: A regionalized life cycle damage assessment method

Publikováno v: Verones, F, Hellweg, S, Antón, A, Azevedo, L B, Chaudhary, A, Cosme, N M D, Cucurachi, S, Baan, L, Dong, Y, Fantke, P, Golsteijn, L, Hauschild, M Z, Heijungs, R, Jolliet, O, Juraske, R, Larsen, H, Laurent, A, Mutel, C L, Margni, M, Núñez, M, Owsianiak, M, Pfister, S, Ponsioen, T, Preiss, P, Rosenbaum, R K, Roy, PO, Sala, S, Steinmann, Z, Zelm, R, Van Dingenen, R, Vieira, M & Huijbregts, M A J 2020, ' LC-IMPACT: A regionalized life cycle damage assessment method ', Journal of Industrial Ecology, vol. 24, no. 6, pp. 1201-1219 . https://doi.org/10.1111/jiec.13018
Journal of Industrial Ecology, 24, 6, pp. 1201-1219
Verones, F, Hellweg, S, Anton, A, Azevedo, L B, Chaudhary, A, Cosme, N, Cucurachi, S, de Baan, L, Dong, Y, Fantke, P, Golsteijn, L, Hauschild, M, Heijungs, R, Jolliet, O, Juraske, R, Larsen, H, Laurent, A, Mutel, C L, Margni, M, Nunez, M, Owsianiak, M, Pfister, S, Ponsioen, T, Preiss, P, Rosenbaum, R K, Roy, P-O, Sala, S, Steinmann, Z, van Zelm, R, Van Dingenen, R, Vieira, M & Huijbregts, M A J 2020, ' LC-IMPACT: A regionalized life cycle damage assessment method ', Journal of Industrial Ecology, vol. 24, no. 6, pp. 1201-1219 . https://doi.org/10.1111/jiec.13018
Journal of Industrial Ecology, 24 (6)
Journal of Industrial Ecology
Journal of Industrial Ecology, 24(6), 1201-1219. Wiley-Blackwell
Journal of Industrial Ecology, 24(6), 1201-1219. WILEY
IRTA Pubpro. Open Digital Archive
Institut de Recerca i Tecnologia Agroalimentàries (IRTA)
Journal of Industrial Ecology, 24, 1201-1219

Life cycle impact assessment (LCIA) is a lively field of research, and data and models are continuously improved in terms of impact pathways covered, reliability, and spatial detail. However, many of these advancements are scattered throughout the sc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8401e78970cc8e6ffd0ce34ad59342e7
https://doi.org/10.1111/jiec.13018

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The factorization ansatz for non-local approximations to the exchange–correlation hole

Autor: Etienne Cuierrier, Pierre-Olivier Roy, Matthias Ernzerhof

Publikováno v: The Journal of Chemical Physics. 156:184110

Among the various types of approximations to the exchange–correlation energy ( EXC), the completely non-local approach is one of the lesser explored approximation schemes. It has not yet reached the predictive power of the widely used generalized g

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d7558252831e17a60818659856b8d4d
https://doi.org/10.1063/5.0077287

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Global-scale atmospheric modeling of aerosols to assess metal source-receptor relationships for life cycle assessment

Autor: Louise Deschênes, Cécile Bulle, Pierre-Olivier Roy

Publikováno v: The International Journal of Life Cycle Assessment. 24:93-103

Metals have often been identified as the main contributors to (eco)toxicological impacts in life cycle assessment (LCA) studies. Indeed, environmental fate models are generally unsuitable for these substances as they were developed for organics. Rece

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8cf3736a76a9540ca1c28e19464da7ed
https://doi.org/10.1007/s11367-018-1508-y

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Is there a future for new hydrocarbon projects in a decarbonizing energy system? A case study for Quebec (Canada)

Autor: Valérie Patreau, Olivier Bahn, Kathleen Vaillancourt, Pierre-Olivier Roy

Publikováno v: Applied Energy. 218:114-130

This paper proposes energy scenarios to 2050 for the Province of Quebec under GHG emission reduction constraints with and without new hydrocarbon exploitation. The main objective is to measure the impact of new hydrocarbon projects on achieving strin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3409c723b718081ee328c2f427aea1b5
https://doi.org/10.1016/j.apenergy.2018.02.171

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Constructing and representing exchange–correlation holes through artificial neural networks

Autor: Pierre-Olivier Roy, Etienne Cuierrier, Matthias Ernzerhof

Publikováno v: The Journal of Chemical Physics. 155:174121

One strategy to construct approximations to the exchange–correlation (XC) energy EXC of Kohn–Sham density functional theory relies on physical constraints satisfied by the XC hole ρXC(r, u). In the XC hole, the reference charge is located at r a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e5769fe1fe554fd7655a5c4c7ee24bfe
https://doi.org/10.1063/5.0062940

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IMPACT World+: a globally regionalized life cycle impact assessment method

Publikováno v: The International Journal of Life Cycle Assessment
The International Journal of Life Cycle Assessment, Springer, 2019, 24 (9), pp.1653-1674. ⟨10.1007/s11367-019-01583-0⟩
Bulle, C, Margni, M, Patouillard, L, Boulay, A-M, Bourgault, G, De Bruille, V, Cao, V, Hauschild, M Z, Henderson, A, Humbert, S, Kashef-Haghighi, S, Kounina, A, Laurent, A, Levasseur, A, Liard, G, Rosenbaum, R K, Roy, P-O, Shaked, S, Fantke, P & Jolliet, O 2019, ' IMPACT World+: a globally regionalized life cycle impact assessment method ', International Journal of Life Cycle Assessment, vol. 24, no. 9, pp. 1653-1674 . https://doi.org/10.1007/s11367-019-01583-0

International audience; Purpose This paper addresses the need for a globally regionalized method for life cycle impact assessment (LCIA), integrating multiple state-of-the-art developments as well as damages on water and carbon areas of concern withi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beb066065d918360fdf8c3afced71867
https://hal-ifp.archives-ouvertes.fr/hal-02305112

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The correlation factor approach: Combining density functional and wave function theory

Autor: Matthias Ernzerhof, Etienne Cuierrier, Pierre-Olivier Roy

Publikováno v: The Journal of Chemical Physics. 152:211101

Several of the limitations of approximate exchange–correlation functionals within Kohn–Sham density functional theory can be eliminated by extending the single-determinant reference system to a multi-determinant one. Here, we employ the correlati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2185fa412674aab2c2f165836e3637ae
https://doi.org/10.1063/5.0010333

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