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2. Recent developments in the ABINIT software package

Author

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., and Zwanziger, J.W.

Published
2016
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4. Direct fabrication of large micropatterned single crystals. (Reports)

Author

Aizenberg, Joanna, Muller, David A., Grazul, John L., and Hamann, D.R.

Subjects
Research, Crystals -- Research
Abstract

Single crystals patterned at the micrometer and nanoscale are important components in various electronic, sensory, and optical devices. The current technological fabrication strategy for these structures, so-called top-down manufacturing, is [...], Micropatterning of single crystals for technological applications is a complex, multistep process. Nature provides alternative fabrication strategies, when crystals with exquisite micro-ornamentation directly develop within preorganized frameworks. We report a bio-inspired approach to growing large micropatterned single crystals. Micropatterned templates organically modified to induce the formation of metastable amorphous calcium carbonate were imprinted with calcite nucleation sites. The template-directed deposition and crystallization of the amorphous phase resulted in the fabrication of millimeter-sized single calcite crystals with sub-10-µm patterns and controlled crystallographic orientation. We surest that in addition to regulating the shape, micropatterned frameworks act as sites for stress and impurity release during the amorphous-to-crystalline transition. The proposed mechanisms may have direct biological relevance and broad implications in materials synthesis.

Published
2003

7. 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

8. Recent developments in the ABINIT software package

Author

UCL - SST/IMCN/NAPS - Nanoscopic Physics, Gonze, Xavier, Jollet, F., Abreu Araujo, Flavio, Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, Jean-Michel, Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, Fabiana, Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, Matteo, Gillet, Yannick, Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, Jonathan, Le Roux, Stéphane, Levitt, A., Lherbier, Aurélien, Liu, F., Lukačević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, Samuel, Pouillon, Y., Rangel, T., Rignanese, Gian-Marco, Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., van Setten, Michiel, Van Troeye, Benoît, Verstraete, M.J., Waroquiers, David, Wiktor, J., Xu, B., Zhou, A., Zwanziger, J.W., UCL - SST/IMCN/NAPS - Nanoscopic Physics, Gonze, Xavier, Jollet, F., Abreu Araujo, Flavio, Adams, D., Amadon, B., Applencourt, T., Audouze, C., Beuken, Jean-Michel, Bieder, J., Bokhanchuk, A., Bousquet, E., Bruneval, F., Caliste, D., Côté, M., Dahm, F., Da Pieve, Fabiana, Delaveau, M., Di Gennaro, M., Dorado, B., Espejo, C., Geneste, G., Genovese, L., Gerossier, A., Giantomassi, Matteo, Gillet, Yannick, Hamann, D.R., He, L., Jomard, G., Laflamme Janssen, Jonathan, Le Roux, Stéphane, Levitt, A., Lherbier, Aurélien, Liu, F., Lukačević, I., Martin, A., Martins, C., Oliveira, M.J.T., Poncé, Samuel, Pouillon, Y., Rangel, T., Rignanese, Gian-Marco, Romero, A.H., Rousseau, B., Rubel, O., Shukri, A.A., Stankovski, M., Torrent, M., van Setten, Michiel, Van Troeye, Benoît, Verstraete, M.J., Waroquiers, David, Wiktor, J., Xu, B., Zhou, A., and Zwanziger, J.W.

Abstract

ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe–Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials.

Published
2016

10. ABINIT: First-principles approach to material and nanosystem properties

Author

UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Gonze, Xavier, Amadon, B., Anglade, P.-M., Beuken, Jean-Michel, Bottin, F., Boulanger, Paul, Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, Matteo, Goedecker, S., Hamann D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, Stéphane, Mancini, M., Mazevet, S., Oliveira, M. J. T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, Gian-Marco, Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, Matthieu J., Zerah, G., Zwanziger, J.W., UCL - FSA/MAPR - Département des sciences des matériaux et des procédés, Gonze, Xavier, Amadon, B., Anglade, P.-M., Beuken, Jean-Michel, Bottin, F., Boulanger, Paul, Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, Matteo, Goedecker, S., Hamann D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, Stéphane, Mancini, M., Mazevet, S., Oliveira, M. J. T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, Gian-Marco, Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, Matthieu J., Zerah, G., and Zwanziger, J.W.

Abstract

ABINIT [http://www.abinit.org] allows one to study, frorn first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules. nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical. or electronic properties, at different levels of approximation. The present paper provides an exhaustive account of the capabilities of ABINIT. It should be helpful to scientists that are not familiarized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advanced, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. Program summary Program title: ABINIT Catalogue identifier: AEEU-v1-0 Distribution fop-mat: tar.gz Joumal reference: Comput. Phys. Comm. Programming language: Fortran95, PERL scripts, Python scripts Computer: All systems with a Fortran95 compiler Operating system: All systems with a Fortran95 compiler Has the code been vectorized or parallelized?: Sequential, or parallel with proven speed-up up to one thousand processors. RAM: Ranges from a few Mbytes to several hundred Gbytes, depending on the input file. Classification: 7.3. 7.8 External routines: (all optional) BigDFT [1], ETSF 10 [2], libxc [3]. NetCDF [4], MPI [5], Wannier90 [6] Nature of problem: This package has the purpose of computing accurately material and nanostructure properties: electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrat

Published
2009

11. ABINIT: First-principles approach to material and nanosystem properties

Author

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

Published
2009
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