Items where contributor is "Goedecker, Stefan"

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Grauzinyte, Migle and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan and Flores-Livas, Jose A.. (2019) Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21 (35). pp. 18839-18849.

Faraji, Somayeh and Ghasemi, S. Alireza and Parsaeifard, Behnam and Goedecker, Stefan. (2019) Surface reconstructions and premelting of the (100) CaF2 surface. Physical Chemistry Chemical Physics, 21 (29). pp. 16270-16281.

Sankar, De Deb and Krummenacher, Marco and Schaefer, Bastian and Goedecker, Stefan. (2019) Finding Reaction Pathways with Optimal Atomic Index Mappings. Physical Review Letters, 123 (20). p. 206102.

Flores-Livas, José A. and Sarmiento-Pérez, R. and Botti, Silvana and Goedecker, Stefan and Marques, Miguel A. L.. (2019) Rare-earth magnetic nitride perovskites. Journal of Physics: Materials, 2 (2). 025003.


Flores-Livas, Jose A. and Tomerini, Daniele and Amsler, Maximilian and Boziki, Ariadni and Rothlisberger, Ursula and Goedecker, Stefan. (2018) Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression. Physical Review Materials, 2 (8). 085201.

Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2018) Towards bipolar tin monoxide: Revealing unexplored dopants. Physical Review Materials, 2 (10). p. 104604.

Rucavado, Esteban and Grauzinyte, Migle and Flores-Livas, Jose A. and Jeangros, Quentin and Landucci, Federica and Lee, Yeonbae and Koida, Takashi and Goedecker, Stefan and Hessler-Wyser, Aicha and Ballif, Christophe and Morales-Masis, Monica. (2018) New Route for ``Cold-Passivation`` of Defects in Tin-Based Oxides. JOURNAL OF PHYSICAL CHEMISTRY C, 122 (31). pp. 17612-17620.

De, Deb Sankar and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60. Physical Review A, 97 (6). 063401.

De, Deb Sankar and Flores-Livas, Jose A. and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2018) Stable structures of exohedrally decorated C60-fullerenes. Carbon, 129. pp. 847-853.

Ratcliff, Laura E. and Degomme, A. and Flores-Livas, Jose A. and Goedecker, Stefan and Genovese, Luigi. (2018) Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. JOURNAL OF PHYSICS-CONDENSED MATTER, 30 (9). 095901.


Grauzinyte, Migle and Goedecker, Stefan and Flores-Livas, Jose A.. (2017) Computational Screening of Useful Hole Electron Dopants in SnO2. Chemistry of Materials, 29 (23). pp. 10095-10103.

Eivari, Hossein Asnaashari and Ghasemi, S. Alireza and Tahmasbi, Hossein and Rostami, Samare and Faraji, Somayeh and Rasoulkhani, Robabe and Goedecker, Stefan and Amsler, Maximilian. (2017) Two-Dimensional Hexagonal Sheet of TiO2. Chemistry of Materials, 29 (20). pp. 8594-8603.

Piquero-Zulaica, Ignacio and Lobo-Checa, Jorge and Sadeghi, Ali and Abd El-Fattah, Zakaria M. and Mitsui, Chikahiko and Okamoto, Toshihiro and Pawlak, Remy and Meier, Tobias and Arnau, Andres and Ortega, J. Enrique and Takeya, Jun and Goedecker, Stefan and Meyer, Ernst and Kawai, Shigeki. (2017) Precise engineering of quantum dot array coupling through their barrier widths. Nature Communications, 8. p. 787.

Fisicaro, Giuseppe and Sicher, Michael and Amsler, Maximilian and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Surface reconstruction of fluorites in vacuum and aqueous environment. Physical Review Materials, 1 (3). 033609.

Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Metastable exohedrally decorated Borospherene B-40. Scientific Reports, 7. p. 7618.

Fisicaro, Giuseppe and Genovese, Luigi and Andreussi, Oliviero and Mandal, Sagarmoy and Nair, Nisanth N. and Marzari, Nicola and Goedecker, Stefan. (2017) Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation, 13 (8). pp. 3829-3845.

Flores-Livas, Jose A. and Sanna, Antonio and Grauzinyte, Migle and Davydov, Arkadiy and Goedecker, Stefan and Marques, Miguel A. L.. (2017) Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports, 7. p. 6825.

Flores-Livas, Jose A. and Sanna, Antonio and Drozdov, Alexander P. and Boeri, Lilia and Profeta, Gianni and Eremets, Mikhail and Goedecker, Stefan. (2017) Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure. Physical Review Materials, 1 (2). 024802.

Jensen, Stig Rune and Saha, Santanu and Flores-Livas, Jose A. and Huhn, William and Blum, Volker and Goedecker, Stefan and Frediani, Luca. (2017) The Elephant in the Room of Density Functional Theory Calculations. Journal of Physical Chemistry Letters, 8 (7). pp. 1449-1457.


Valencia-Jaime, Irais and Sarmiento-Perez, Rafael and Botti, Silvana and Marques, Miguel A. L. and Amsler, M. and Goedecker, S. and Romero, Aldo H.. (2016) Novel crystal structures for lithium-silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds , 655. pp. 147-154.

Clarke, Samantha M. and Walsh, James P. S. and Amsler, Maximilian and Malliakas, Christos D. and Yu, Tony and Goedecker, Stefan and Wang, Yanbin and Wolverton, Chris and Freedman, Danna E.. (2016) Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie International Edition, 55 (43). pp. 13446-13449.

Schaefer, Bastian and Goedecker, Stefan. (2016) Computationally efficient characterization of potential energy surfaces based on fingerprint distances. Journal of Chemical Physics, 145 (3). 034101.

He, Jiangang and Amsler, Maximilian and Xia, Yi and Naghavi, S. Shahab and Hegde, Vinay I. and Hao, Shiqiang and Goedecker, Stefan and Ozolins, Vidvuds and Wolverton, Chris. (2016) Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters, 117 (4). 046602.

Amsler, Maximilian and Goedecker, Stefan and Zeier, Wolfgang G. and Snyder, G. Jeffrey and Wolverton, Chris and Chaput, Laurent. (2016) ZnSb Polymorphs with Improved Thermoelectric Properties. Chemistry of Materials, 28 (9). pp. 2912-2920.

Lejaeghere, Kurt and Bihlmayer, Gustav and Bjoerkman, Torbjoern and Blaha, Peter and Bluegel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jose A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Granaes, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Francois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iusan, Diana and Jochym, Dominik B. and Jollet, Francois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and Kuecuekbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstrom, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstroem, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan. (2016) Reproducibility in density functional theory calculations of solids. Science, 351 (6280). pp. 1415-U81.

Flores-Livas, Jose A. and Amsler, Maximilian and Heil, Christoph and Sanna, Antonio and Boeri, Lilia and Profeta, Gianni and Wolverton, Chris and Goedecker, Stefan and Gross, E. K. U.. (2016) Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Physical Review B, 93 (2). 020508.

Zhu, Li and Amsler, Maximilian and Fuhrer, Tobias and Schaefer, Bastian and Faraji, Somayeh and Rostami, Samare and Ghasemi, S. Alireza and Sadeghi, Ali and Grauzinyte, Migle and Wolverton, Chris and Goedecker, Stefan. (2016) A fingerprint based metric for measuring similarities of crystalline structures. Journal of Chemical Physics, 144 (3). 034203.

Fisicaro, G. and Genovese, L. and Andreussi, O. and Marzari, N. and Goedecker, S.. (2016) A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. Journal of Chemical Physics, 144 (1). 014103.


Joehr, Res and Hinaut, Antoine and Pawlak, Remy and Sadeghi, Ali and Saha, Santanu and Goedecker, Stefan and Such, Bartosz and Szymonski, Marek and Meyer, Ernst and Glatzel, Thilo. (2015) Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110). Journal of Chemical Physics, 143 (9). 094202.

Pawlak, Remy and Marot, Laurent and Sadeghi, Ali and Kawai, Shigeki and Glatzel, Thilo and Reimann, Peter and Goedecker, Stefan and Guentherodt, Hans-Joachim and Meyer, Ernst. (2015) Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy. Scientific Reports, 5. p. 13143.


Kawai, Shigeki and Koch, Matthias and Gnecco, Enrico and Sadeghi, Ali and Pawlak, Remy and Glatzel, Thilo and Schwarz, Jutta and Goedecker, Stefan and Hecht, Stefan and Baratoff, Alexis and Grill, Leonhard and Meyer, Ernst. (2014) Quantifying the atomic-level mechanics of single long physisorbed molecular chains. Proceedings of the National Academy of Sciences of the United States of America, 111 (11). pp. 3968-3972.

Kawai, Shigeki and Sadeghi, Ali and Xu, Feng and Peng, Lifen and Pawlak, Rémy and Glatzel, Thilo and Willand, Alexander and Orita, Akihiro and Otera, Junzo and Goedecker, Stefan and Meyer, Ernst. (2014) Correction to Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations. ACS Nano, 8 (3). p. 3099.


Willand, Alex and Gramzow, Matthias and Ghasemi, S. Alireza and Genovese, Luigi and Deutsch, Thierry and Reuter, Karsten and Goedecker, Stefan. (2010) Structural metastability of endohedral silicon fullerenes. Physical Review B, Vol. 81, H. 20 , 201405.

Pochet, Pascal and Genovese, Luigi and Caliste, Damien and Rousseau, Ian and Goedecker, Stefan and Deutsch, Thierry. (2010) First-principles prediction of stable SiC cage structures and their synthesis pathways. Physical Review B, Vol. 82, H. 3 , 035431.

Ghasemi, S. Alireza and Amsler, Maximilian and Hennig, Richard G. and Roy, Shantanu and Goedecker, Stefan and Lenosky, Thomas J. and Umrigar, C. J. and Genovese, Luigi and Morishita, Tetsuya and Nishio, Kengo. (2010) Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods. Physical Review B, Vol. 81, H. 21 , 214107.


Roy, Shantanu and Goedecker, Stefan and Field, Martin J. and Penev, Evgeni. (2009) A minima hopping study of all-atom protein folding and structure prediction. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry, Vol. 113, No. 20. pp. 7315-7321.

Bao, Kuo and Goedecker, Stefan and Koga, Kenji and Lancon, Frederic and Neelov, Alexey. (2009) Structure of large gold clusters obtained by global optimization using the minima hopping method. Physical Review B, Vol. 79, H. 4 , 041405, 4 S..

Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Mehaut, Jean-Francois and Neelov, Alexey and Goedecker, Stefan. (2009) Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. Journal of Chemical Physics, 131 (3). 034103.

Amsler, Maximilian and Ghasemi, S. Alireza and Goedecker, Stefan and Neelov, Alexey and Genovese, Luigi. (2009) Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology, Vol. 20, H. 44 , 445301, 6 S..

Pou, P. and Ghasemi, S. A. and Jelinek, P. and Lenosky, T. and Goedecker, S. and Perez, R.. (2009) Structure and stability of semiconductor tip apexes for atomic force microscopy. Nanotechnology, Vol. 20, H. 26 , 264015, 10 S..

Gonze, X. and Amadon, B. and Anglade, P. -M. and Beuken, J. -M. and Bottin, F. and Boulanger, P. and Bruneval, F. and Caliste, D. and Caracas, R. and Cote, M. and Deutsch, T. and Genovese, L. and Ghosez, Ph. and Giantomassi, M. and Goedecker, S. and Hamann, D. R. and Hermet, P. and Jollet, F. and Jomard, G. and Leroux, S. and Mancini, M. and Mazevet, S. and Oliveira, M. J. T. and Onida, G. and Pouillon, Y. and Rangel, T. and Rignanese, G. -M. and Sangalli, D. and Shaltaf, R. and Torrent, M. and Verstraete, M. J. and Zerah, G. and Zwanziger, J. W.. (2009) ABINIT: first-principles approach to material and nanosystem properties. Computer physics communications, Vol. 180, H. 12. pp. 2582-2615.


Ghasemi, S. Alireza and Goedecker, Stefan and Baratoff, Alexis and Lenosky, Thomas and Meyer, Ernst and Hug, Hans J.. (2008) Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy. Physical review letters, Vol. 100, H. 23 , 236106, 4 S..


Goedecker, S. and Umrigar, C. J.. (2000) Natural Orbit Functional Theory. In: Many-Electron Densities and Reduced Density Matrices. Boston, pp. 165-181.