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1. OPTIMADE, an API for exchanging materials data

Author

Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash, Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu

Subjects
Condensed Matter - Materials Science
Abstract

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification., Comment: 11 pages, 1 table

Published
2021
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2. OPTIMADE, an API for exchanging materials data.

Author

Andersen, Casper W, Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J, Dwaraknath, Shyam, Evans, Matthew L, Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K, Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J, Mostofi, Arash A, Persson, Kristin A, Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu

Abstract

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

Published
2021

6. Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite.

Author

Rullan, Raphaël, Colinet, Pauline, Desdion, Quentin, Steinmann, Stephan N., and Le Bahers, Tangui

Subjects
*OXIDE minerals, *CORDIERITE, *LIGHT sources, *DIPOLE moments, *DIARYLETHENE, *CHARGE transfer
Abstract

In this work, we investigate the spectroscopic properties of photochromic alexandrite and cordierite by TD‐DFT. The objective is to assess the TD‐DFT for the simulation of pleochroism (change of color depending on the crystallographic direction of the observation) and the change of color as a function of the light source. For these simulations, we compared an embedding where dangling bonds are saturated by hydrogen atoms and an electrostatic embedding. The electrostatic embedding provided numerically more stable results and allowed a good reproduction of the pleochroism of cordierite, based on a Fe2+‐Fe3+ intervalence charge transfer transition. However, the pleochroism of alexandrite is not as well reproduced, suggesting that TD‐DFT has some difficulties to reproduce the anisotropy of the transition dipole moment, an aspect that is not deeply documented in the literature. [ABSTRACT FROM AUTHOR]

Published
2024
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13. Reusable radiochromic hackmanite with gamma exposure memory

Author

Vuori, Sami, primary, Colinet, Pauline, additional, Lehtiö, Juha-Pekka, additional, Lemiere, Arnaud, additional, Norrbo, Isabella, additional, Granström, Micael, additional, Konu, Jari, additional, Ågren, Göran, additional, Laukkanen, Pekka, additional, Petit, Laeticia, additional, Airaksinen, Anu J., additional, van Goethem, Ludo, additional, Le Bahers, Tangui, additional, and Lastusaari, Mika, additional

Published
2022
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14. Detection of X‐Ray Doses with Color‐Changing Hackmanites: Mechanism and Application (Advanced Optical Materials 20/2021)

Author

Vuori, Sami, primary, Colinet, Pauline, additional, Norrbo, Isabella, additional, Steininger, Ralph, additional, Saarinen, Timo, additional, Palonen, Heikki, additional, Paturi, Petriina, additional, Rodrigues, Lucas C. V., additional, Göttlicher, Jörg, additional, Le Bahers, Tangui, additional, and Lastusaari, Mika, additional

Published
2021
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15. OPTIMADE, an API for exchanging materials data

Author

UCL - SST/IMCN/MODL - Modelling, Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew, Fekete, Adam, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash A., Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu, UCL - SST/IMCN/MODL - Modelling, Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew, Fekete, Adam, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash A., Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, and Yang, Xiaoyu

Abstract

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.

Published
2021

17. Hackmanite—The Natural Glow-in-the-Dark Material

Author

Agamah, Cecilia, primary, Vuori, Sami, additional, Colinet, Pauline, additional, Norrbo, Isabella, additional, de Carvalho, José Miranda, additional, Okada Nakamura, Liana Key, additional, Lindblom, Joachim, additional, van Goethem, Ludo, additional, Emmermann, Axel, additional, Saarinen, Timo, additional, Laihinen, Tero, additional, Laakkonen, Eero, additional, Lindén, Johan, additional, Konu, Jari, additional, Vrielinck, Henk, additional, Van der Heggen, David, additional, Smet, Philippe F., additional, Bahers, Tangui Le, additional, and Lastusaari, Mika, additional

Published
2020
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20. Revealing the Photochromism Mechanism of Sulphur-Doped Sodalites using DFT, TD-DFT and SAC-CI methods

Author

Le Bahers, Tangui, Antton, Curutchet, Colinet, Pauline, Norrbo, Isabella, Lastusaari, Mika, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Department of physics, University of Turku, Le Bahers, Tangui, Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

International audience

Published
2019

21. Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry

Author

Le Bahers, Tangui, Antton, Curutchet, Steinmann, Stephan N., Rivalta, Ivan, Colinet, Pauline, Le Bahers, Tangui, Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, ComputingMilieux_MISCELLANEOUS
Abstract

National audience

Published
2017

22. HackmaniteThe Natural Glow-in-the-Dark Material.

Author

Agamah, Cecilia, Vuori, Sami, Colinet, Pauline, Norrbo, Isabella, de Carvalho, José Miranda, Okada Nakamura, Liana Key, Lindblom, Joachim, van Goethem, Ludo, Emmermann, Axel, Saarinen, Timo, Laihinen, Tero, Laakkonen, Eero, Lindén, Johan, Konu, Jari, Vrielinck, Henk, Van der Heggen, David, Smet, Philippe F., Bahers, Tangui Le, and Lastusaari, Mika

Published
2020
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23. Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.

Author

Colinet P, Neese F, and Helmich-Paris B

Abstract

This paper reports the improvement in the efficiency of embedded-cluster model (ECM) calculations in ORCA thanks to the implementation of the fast multipole method. Our implementation is based on state-of-the-art algorithms and revisits certain aspects, such as efficiently and accurately handling the extent of atomic orbital shell pairs. This enables us to decompose near-field and far-field terms in what we believe is a simple and effective manner. The main result of this work is an acceleration of the evaluation of electrostatic potential integrals by at least one order of magnitude, and up to two orders of magnitude, while maintaining excellent accuracy (always better than the chemical accuracy of 1 kcal/mol). Moreover, the implementation is versatile enough to be used with molecular systems through QM/MM approaches. The code has been fully parallelized and is available in ORCA 6.0., (© 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.)

Published
2025
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