Temperature dependence of the electronic structure of semiconductors and insulators von Poncé, S, Gillet, Y, Laflamme Janssen, J, Marini, A, Verstraete, M, Gonze, X

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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table von van Setten, M.J., Giantomassi, M., Bousquet, E., Verstraete, M.J., Hamann, D.R., Gonze, X., Rignanese, G.-M.

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Atypical Exciton–Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy von del Corro, E, Botello-Méndez, A, Gillet, Y, Elias, A. L, Terrones, H, Feng, S, Fantini, C, Rhodes, Daniel, Pradhan, N, Balicas, L, Gonze, X, Charlier, J.-C, Terrones, M, Pimenta, M. A

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Recent developments in the ABINIT software package von Gonze, X., Jollet, F., Abreu Araujo, F., Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, J.-M., Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, F., Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, M., Gillet, Y., Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, J., Le Roux, S., Levitt, A., Lherbier, A., Liu, F., Lukačević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, S., Pouillon, Y., Rangel, T., Rignanese, G.-M., Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., Van Setten, M.J., Van Troeye, B., Verstraete, M.J., Waroquiers, D., Wiktor, J., Xu, B., Zhou, A., Zwanziger, J.W.

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Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure von Gonze, X., Boulanger, P., Côté, M.

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Describing static correlation in bond dissociation by Kohn-Sham density functional theory von Fuchs, M, Niquet, Y-M, Gonze, X, Burke, K

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ABINIT: First-principles approach to material and nanosystem properties von Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, Ph, Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zerah, G., Zwanziger, J.W.

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Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE... von Poncé, S., Antonius, G., Boulanger, P., Cannuccia, E., Marini, A., Côté, M., Gonze, X.

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First-principles computation of material properties: the ABINIT software project von Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, Ph, Raty, J.-Y., Allan, D.C.

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Erratum: “Temperature dependence of the electronic structure of semiconductors and insulators” [J. Chem. Phys. 143, 102813 (2015)] von Poncé, S., Gillet, Y., Laflamme Janssen, J., Marini, A., Verstraete, M., Gonze, X.

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First-principles characterization of the electronic and optical properties of hexagonal LiIO3 von Van Troeye, B., Gillet, Y., Poncé, S., Gonze, X.

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Computed electronic and optical properties of SnO2 under compressive stress von Miglio, A., Saniz, R., Waroquiers, D., Stankovski, M., Giantomassi, M., Hautier, G., Rignanese, G.-M., Gonze, X.

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Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response von Zwanziger, J.W., Galbraith, J., Kipouros, Y., Torrent, M., Giantomassi, M., Gonze, X.

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First-principles and experimental characterization of the electronic and optical properties of CaS and CaO von Poncé, S., Bertrand, B., Smet, P.F., Poelman, D., Mikami, M., Gonze, X.

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First-principles molecular-dynamics investigation of the hydration mechanisms of the (0001) α-quartz surface von RIGNANESE, G.-M, CHARLIER, J.-C, GONZE, X

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Wannier functions approach to van der Waals interactions in ABINIT von Espejo, C., Rangel, T., Pouillon, Y., Romero, A.H., Gonze, X.

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Effects of plasmon pole models on the G0W0 electronic structure of various oxides von Miglio, A., Waroquiers, D., Antonius, G., Giantomassi, M., Stankovski, M., Côté, M., Gonze, X., Rignanese, G. -M.

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Theoretical Approach for White-LED Phosphors: from Crystal Structures to Optical Properties von Mikami, M, Kijima, N, Bertrand, B, Stankovski, M, Gonze, X

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Demixing processes in AgPd superlattices von Dumont, J, Sporken, R, Verstraete, M J, Ghijsen, J, Gonze, X

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Graphite Interplanar Bonding: Electronic Delocalization and van der Waals Interaction von Charlier, J.-C, Gonze, X, Michenaud, J.-P

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