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9 results on '"COTTENIER, S."'

1. How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Author

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blugel, S., Broder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., Kresse, G., Kühne, T. D.-S., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Muller, T. M. A., Petretto, G., Pickard, C. J., Ponce, S., Rignanese, G.-M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B., Pizzi, G., Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blugel, S., Broder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., Kresse, G., Kühne, T. D.-S., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Muller, T. M. A., Petretto, G., Pickard, C. J., Ponce, S., Rignanese, G.-M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B., and Pizzi, G.

Abstract

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each other) was systematically assessed on elemental crystals: a first crucial step to evaluate the reliability of such computations. In this Expert Recommendation, we discuss recommendations for verification studies aiming at further testing precision and transferability of density-functional-theory computational approaches and codes. We illustrate such recommendations using a greatly expanded protocol covering the whole periodic table from Z = 1 to 96 and characterizing 10 prototypical cubic compounds for each element: four unaries and six oxides, spanning a wide range of coordination numbers and oxidation states. The primary outcome is a reference dataset of 960 equations of state cross-checked between two all-electron codes, then used to verify and improve nine pseudopotential-based approaches. Finally, we discuss the extent to which the current results for total energies can be reused for different goals.

Published
2024

2. Data publication: How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Author

Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blugel, S., Broder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., Kresse, G., Kühne, T. D.-S., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Muller, T. M. A., Petretto, G., Pickard, C. J., Ponce, S., Rignanese, G.-M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B., Pizzi, G., Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blugel, S., Broder, J., Callsen, M., Cottenier, S., Degomme, A., Dikan, V., Eimre, K., Flage-Larsen, E., Fornari, M., Garcia, A., Genovese, L., Giantomassi, M., Huber, S. P., Janssen, H., Kastlunger, G., Krack, M., Kresse, G., Kühne, T. D.-S., Lejaeghere, K., Madsen, G. K. H., Marsman, M., Marzari, N., Michalicek, G., Mirhosseini, H., Muller, T. M. A., Petretto, G., Pickard, C. J., Ponce, S., Rignanese, G.-M., Rubel, O., Ruh, T., Sluydts, M., Vanpoucke, D. E. P., Vijay, S., Wolloch, M., Wortmann, D., Yakutovich, A. V., Yu, J., Zadoks, A., Zhu, B., and Pizzi, G.

Abstract

In this Expert Recommendation, we list a set of guiding principles to perform new verification studies of DFT calculations, and we illustrate examples of verification by using a curated reference set of highly converged results for the EOS of 960 crystals, with two independent state-of-the-art all-electron (AE) DFT codes (FLEUR and WIEN2k).

Published
2023

3. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

4. Reproducibility in density functional theory calculations of solids

Author

UCL - SST/IMCN/NAPS - Nanoscopic Physics, Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Du ak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, Matteo, Goedecker, S., Gonze, Xavier, Granas, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iu an, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, Gian-Marco, Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, Michiel, Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G.-X., Cottenier, S., UCL - SST/IMCN/NAPS - Nanoscopic Physics, Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Du ak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, Matteo, Goedecker, S., Gonze, Xavier, Granas, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iu an, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, Gian-Marco, Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, Michiel, Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G.-X., and Cottenier, S.

Abstract

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

Published
2016

5. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

6. Reproducibility in density functional theory calculations of solids

Author

Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., Cottenier, S., Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I.E., Clark, S.J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J.K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J.A., Garrity, K.F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E.K.U., Gulans, A., Gygi, F., Hamann, D.R., Hasnip, P.J., Holzwarth, N.A.W., Iusan, D., Jochym, D.B., Jollet, F., Jones, Daniel, Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y.O., Locht, I.L.M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C.J., Poelmans, W., Probert, M.I.J., Refson, K., Richter, M., Rignanese, G.M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, Sangeeta, Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M.J., Van Speybroeck, V., Wills, J.M., Yates, J.R., Zhang, G.X., and Cottenier, S.

Abstract

Contains fulltext : 158675.pdf (Publisher’s version ) (Closed access)

Published
2016

7. Energy-resolved Mossbauer spectroscopy with broad-band synchrotron radiation

Author

UCL - Autre, Neyens, G, Odeurs, J., Coussement, R., L'abbe, C, Cottenier, S, Ladrière, Jean, 4th International Symposium for the Industrial Applications of the Mossbauer Effect (ISIAME 96), UCL - Autre, Neyens, G, Odeurs, J., Coussement, R., L'abbe, C, Cottenier, S, Ladrière, Jean, and 4th International Symposium for the Industrial Applications of the Mossbauer Effect (ISIAME 96)

Published
1998

8. Is the 7/2^<->_<1> isomer state of ^<43>S spherical?

Author

Chevrier, R., Daugas, J.M., Gaudefroy, L., Ichikawa, Y., Ueno, H., Hass, M., Haas, H., Cottenier, S., Aoi, N., Asahi, K., Balabanski, D.L., Fukuda, N., Furukawa, T., Georgiev, G., Hayashi, H., Iijima, H., Inabe, N., Inoue, T., Ishihara, M., Ishii, Y., Kameda, D., Kubo, T., Nanao, T., Neyens, G., Ohnishi, T., Rajabali, M.M., Suzuki, K., Takeda, H., Tsuchiya, M., Vermeulen, N., Watanabe, H., Yoshimi, A., Chevrier, R., Daugas, J.M., Gaudefroy, L., Ichikawa, Y., Ueno, H., Hass, M., Haas, H., Cottenier, S., Aoi, N., Asahi, K., Balabanski, D.L., Fukuda, N., Furukawa, T., Georgiev, G., Hayashi, H., Iijima, H., Inabe, N., Inoue, T., Ishihara, M., Ishii, Y., Kameda, D., Kubo, T., Nanao, T., Neyens, G., Ohnishi, T., Rajabali, M.M., Suzuki, K., Takeda, H., Tsuchiya, M., Vermeulen, N., Watanabe, H., and Yoshimi, A.

Abstract

We report on the spectroscopic quadrupole moment measurement of the 7/2^<−>_<1> isomeric state in ^<43>_<16>S_<27> [E^∗ =320.5(5) keV , T_<1/2>=415(3) ns], using the time dependent perturbed angular distribution technique at the RIKEN RIBF facility. Our value, ∣Q_s∣=23(3) efm^2 , is larger than that expected for a single-particle state. Shell model calculations using the modern SDPF-U interaction for this mass region reproduce remarkably well the measured ∣Q_s∣, and show that non-negligible correlations drive the isomeric state away from a purely spherical shape.

9. Is the 7/2^<->_<1> isomer state of ^<43>S spherical?

Author

Chevrier, R., Daugas, J.M., Gaudefroy, L., Ichikawa, Y., Ueno, H., Hass, M., Haas, H., Cottenier, S., Aoi, N., Asahi, K., Balabanski, D.L., Fukuda, N., Furukawa, T., Georgiev, G., Hayashi, H., Iijima, H., Inabe, N., Inoue, T., Ishihara, M., Ishii, Y., Kameda, D., Kubo, T., Nanao, T., Neyens, G., Ohnishi, T., Rajabali, M.M., Suzuki, K., Takeda, H., Tsuchiya, M., Vermeulen, N., Watanabe, H., Yoshimi, A., Chevrier, R., Daugas, J.M., Gaudefroy, L., Ichikawa, Y., Ueno, H., Hass, M., Haas, H., Cottenier, S., Aoi, N., Asahi, K., Balabanski, D.L., Fukuda, N., Furukawa, T., Georgiev, G., Hayashi, H., Iijima, H., Inabe, N., Inoue, T., Ishihara, M., Ishii, Y., Kameda, D., Kubo, T., Nanao, T., Neyens, G., Ohnishi, T., Rajabali, M.M., Suzuki, K., Takeda, H., Tsuchiya, M., Vermeulen, N., Watanabe, H., and Yoshimi, A.

Abstract

We report on the spectroscopic quadrupole moment measurement of the 7/2^<−>_<1> isomeric state in ^<43>_<16>S_<27> [E^∗ =320.5(5) keV , T_<1/2>=415(3) ns], using the time dependent perturbed angular distribution technique at the RIKEN RIBF facility. Our value, ∣Q_s∣=23(3) efm^2 , is larger than that expected for a single-particle state. Shell model calculations using the modern SDPF-U interaction for this mass region reproduce remarkably well the measured ∣Q_s∣, and show that non-negligible correlations drive the isomeric state away from a purely spherical shape.

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