Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

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Standard

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. / Olsen, Jógvan Magnus Haugaard; Reine, Simen; Vahtras, Olav; Kjellgren, Erik; Reinholdt, Peter; Dundas, Karen Oda Hjorth; Li, Xin; Cukras, Janusz; Ringholm, Magnus; Hedegård, Erik D.; Di Remigio, Roberto; List, Nanna H.; Faber, Rasmus; Tenorio, Bruno Nunes Cabral; Bast, Radovan; Pedersen, Thomas Bondo; Rinkevicius, Zilvinas; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin; Kongsted, Jacob; Coriani, Sonia; Ruud, Kenneth; Helgaker, Trygve; Jensen, Hans Jørgen Aa.; Norman, Patrick.

I: Journal of Chemical Physics, Bind 152, 214115, 05.06.2020.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Olsen, JMH, Reine, S, Vahtras, O, Kjellgren, E, Reinholdt, P, Dundas, KOH, Li, X, Cukras, J, Ringholm, M, Hedegård, ED, Di Remigio, R, List, NH, Faber, R, Tenorio, BNC, Bast, R, Pedersen, TB, Rinkevicius, Z, Sauer, SPA, Mikkelsen, KV, Kongsted, J, Coriani, S, Ruud, K, Helgaker, T, Jensen, HJA & Norman, P 2020, 'Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems', Journal of Chemical Physics, bind 152, 214115. https://doi.org/10.1063/1.5144298

APA

Olsen, J. M. H., Reine, S., Vahtras, O., Kjellgren, E., Reinholdt, P., Dundas, K. O. H., Li, X., Cukras, J., Ringholm, M., Hedegård, E. D., Di Remigio, R., List, N. H., Faber, R., Tenorio, B. N. C., Bast, R., Pedersen, T. B., Rinkevicius, Z., Sauer, S. P. A., Mikkelsen, K. V., ... Norman, P. (2020). Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics, 152, [214115]. https://doi.org/10.1063/1.5144298

Vancouver

Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Dundas KOH o.a. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. Journal of Chemical Physics. 2020 jun. 5;152. 214115. https://doi.org/10.1063/1.5144298

Author

Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Dundas, Karen Oda Hjorth ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus ; Hedegård, Erik D. ; Di Remigio, Roberto ; List, Nanna H. ; Faber, Rasmus ; Tenorio, Bruno Nunes Cabral ; Bast, Radovan ; Pedersen, Thomas Bondo ; Rinkevicius, Zilvinas ; Sauer, Stephan P. A. ; Mikkelsen, Kurt Valentin ; Kongsted, Jacob ; Coriani, Sonia ; Ruud, Kenneth ; Helgaker, Trygve ; Jensen, Hans Jørgen Aa. ; Norman, Patrick. / Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. I: Journal of Chemical Physics. 2020 ; Bind 152.

Bibtex

@article{3837b8ea6fe4415e937dcd9d433af59f,
title = "Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems",
abstract = "The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community. ",
keywords = "Faculty of Science, Quantum Chemistry, Molecular properties, Molecular Structure, density functional theory, spectroscopy, Molecular spectroscopy, software engineering, electronic structure, polarizable intermolecular potential",
author = "Olsen, {J{\'o}gvan Magnus Haugaard} and Simen Reine and Olav Vahtras and Erik Kjellgren and Peter Reinholdt and Dundas, {Karen Oda Hjorth} and Xin Li and Janusz Cukras and Magnus Ringholm and Hedeg{\aa}rd, {Erik D.} and {Di Remigio}, Roberto and List, {Nanna H.} and Rasmus Faber and Tenorio, {Bruno Nunes Cabral} and Radovan Bast and Pedersen, {Thomas Bondo} and Zilvinas Rinkevicius and Sauer, {Stephan P. A.} and Mikkelsen, {Kurt Valentin} and Jacob Kongsted and Sonia Coriani and Kenneth Ruud and Trygve Helgaker and Jensen, {Hans J{\o}rgen Aa.} and Patrick Norman",
year = "2020",
month = jun,
day = "5",
doi = "10.1063/1.5144298",
language = "English",
volume = "152",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

AU - Olsen, Jógvan Magnus Haugaard

AU - Reine, Simen

AU - Vahtras, Olav

AU - Kjellgren, Erik

AU - Reinholdt, Peter

AU - Dundas, Karen Oda Hjorth

AU - Li, Xin

AU - Cukras, Janusz

AU - Ringholm, Magnus

AU - Hedegård, Erik D.

AU - Di Remigio, Roberto

AU - List, Nanna H.

AU - Faber, Rasmus

AU - Tenorio, Bruno Nunes Cabral

AU - Bast, Radovan

AU - Pedersen, Thomas Bondo

AU - Rinkevicius, Zilvinas

AU - Sauer, Stephan P. A.

AU - Mikkelsen, Kurt Valentin

AU - Kongsted, Jacob

AU - Coriani, Sonia

AU - Ruud, Kenneth

AU - Helgaker, Trygve

AU - Jensen, Hans Jørgen Aa.

AU - Norman, Patrick

PY - 2020/6/5

Y1 - 2020/6/5

N2 - The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

AB - The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

KW - Faculty of Science

KW - Quantum Chemistry

KW - Molecular properties

KW - Molecular Structure

KW - density functional theory

KW - spectroscopy

KW - Molecular spectroscopy

KW - software engineering

KW - electronic structure

KW - polarizable intermolecular potential

U2 - 10.1063/1.5144298

DO - 10.1063/1.5144298

M3 - Journal article

C2 - 32505165

VL - 152

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

M1 - 214115

ER -

ID: 242479289