Items where Division is "05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)"
Number of items at this level: 139. 2023Finkler, Jonas A. and Goedecker, Stefan. (2023) Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential. Materials Advances, 4 (1). pp. 184-194. Finkler, Jonas Alexander. Machine Learning in Atomistic Simulations: Enabling the Description of Charge Transfer Effects and Sampling Multi Funnel Systems with Global Monte Carlo Moves. 2023, Doctoral Thesis, University of Basel, Faculty of Science. 2022Gubler, Moritz and Flores-Livas, José A. and Kozhevnikov, Anton and Goedecker, Stefan. (2022) Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides. Physical Review Materials, 6 (1). 014801. Parsaeifard, Behnam and Goedecker, Stefan. (2022) Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions. Journal of Chemical Physics, 156 (3). 034302. Parsaeifard, Behnam and Krummenacher, Marco and Goedecker, Stefan. (2022) Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]. The Journal of Chemical Physics, 157 (17). p. 177102. Zhang, Shuai and Karasiev, Valentin V. and Shaffer, Nathaniel and Mihaylov, Deyan I. and Nichols, Katarina and Paul, Reetam and Goshadze, R. M. N. and Ghosh, Maitrayee and Hinz, Joshua and Epstein, Reuben and Goedecker, Stefan and Hu, S. X.. (2022) First-principles equation of state of CHON resin for inertial confinement fusion applications. Physical review E, 106 (4). 045207. 2021Ko, Tsz Wai and Finkler, Jonas A. and Goedecker, Stefan and Behler, Joerg. (2021) General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer. Accounts of Chemical Research, 54 (4). pp. 808-817. Ko, Tsz Wai and Finkler, Jonas A. and Goedecker, Stefan and Behler, Jörg . (2021) A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer. Nature Communications, 12. p. 398. Parsaeifard, Behnam. Improving machine learning methods for the calculation of potential energy surfaces. 2021, Doctoral Thesis, University of Basel, Faculty of Science. Parsaeifard, Behnam and De, Deb Sankar and Finkler, Jonas A. and Goedecker, Stefan. (2021) Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System. Condensed Matter, 6 (1). p. 9. Rostami, Samare and Ghasemi, S. Alireza and Goedecker, Stefan. (2021) Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique. Physical Review Materials, 5 (12). p. 123603. 2020De, Deb Sankar and Schaefer, Bastian and von Issendorff, Bernd and Goedecker, Stefan. (2020) Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited. Physical Review B, 101 (21). p. 214303. Finkler, Jonas A. and Goedecker, Stefan. (2020) Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity. Journal of Clinical Physics, 152 (16). p. 164106. Fisicaro, Giuseppe and Filice, Simona and Scalese, Silvia and Compagnini, Giuseppe and Reitano, Riccardo and Genovese, Luigi and Goedecker, Stefan and Deretzis, Ioannis and La Magna, Antonino. (2020) Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces. Journal of Physical Chemistry C, 124 (4). pp. 2406-2419. Parsaeifard, Behnam and De, Deb Sankar and Christensen, Anders Steen and Faber, Felix Andreas and Kocer, Emir and De, Sandip and Behler, Jörg and Lilienfeld, Anatole von and Goedecker, Stefan. (2020) An assessment of the structural resolution of various fingerprints commonly used in machine learning. Machine Learning: Science and Technology, 2 (1). 015018. Parsaeifard, Behnam and Tomerini, Daniele and De, Deb Sankar and Goedecker, Stefan. (2020) Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression. Journal of Chemical Physics, 153 (21). p. 214104. Ratcliff, Laura E. and Dawson, William and Fisicaro, Giuseppe and Caliste, Damien and Mohr, Stephan and Degomme, Augustin and Videau, Brice and Cristiglio, Viviana and Stella, Martina and D'Alessandro, Marco and Goedecker, Stefan and Nakajima, Takahito and Deutsch, Thierry and Genovese, Luigi. (2020) Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. Journal of Chemical Physics, 152 (19). p. 194110. 2019Andreussi, Oliviero and Hormann, Nicolas Georg and Nattino, Francesco and Fisicaro, Giuseppe and Goedecker, Stefan and Marzari, Nicola. (2019) Solvent-Aware Interfaces in Continuum Solvation. Journal of Chemical Theory and Computation, 15 (3). pp. 1996-2009. De , Deb Sankar 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. Dutta, D. and De, D. S. and Fan, D. and Roy, S. and Alfieri, G. and Camarda, M. and Amsler, M. and Lehmann, J. and Bartolf, H. and Goedecker, S. and Jung, T. A.. (2019) Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET. Applied Physics Letters, 115 (10). p. 101601. 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. Fessler, Gregor and Sadeghi, Ali and Glatzel, Thilo and Goedecker, Stefan and Meyer, Ernst. (2019) Atomic Friction: Anisotropy and Asymmetry Effects. Tribology Letters, 67 (2). p. 59. 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. Fremy-Koch, Sweetlana and Sadeghi, Ali and Pawlak, Rémy and Kawai, Shigeki and Baratoff, Alexis and Goedecker, Stefan and Meyer, Ernst and Glatzel, Thilo. (2019) Controlled switching of a single CuPc molecule on Cu(111) at low temperature. Physical Review B, 100 (15). p. 155427. Grauszinyte, Migle and Tomerini, Daniele and Goedecker, Stefan and Flores-Livas, Jose A.. (2019) Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor. Journal of Physical Chemistry C, 123 (24). pp. 14909-14913. 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. Puglisi, Rosaria A. and Caccamo, Sebastiano and Bongiorno, Corrado and Fisicaro, Giuseppe and Genovese, Luigi and Goedecker, Stefan and Mannino, Giovanni and La Magna, Antonino. (2019) Direct observation of single organic molecules grafted on the surface of a silicon nanowire. Scientific reports, 9. p. 5647. Sun, Yu and Amsler, Maximilian and Goedecker, Stefan and Caravella, Alessio and Yoshida, Masaki and Kato, Masako. (2019) Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors. CrystEngComm, 21 (26). pp. 3948-3953. 2018De, Deb Sankar. Structure prediction of nano materials. 2018, Doctoral Thesis, University of Basel, Faculty of Science. 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. 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. Flores-Livas, Jose A. and Grauzinyte, Migle and Boeri, Lilia and Profeta, Gianni and Sanna, Antonio. (2018) Superconductivity in doped polyethylene at high pressure. The European physical journal B, Condensed matter, 91 (8). p. 176. 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. Graužinytė, Miglė. Enhancing materials properties via targeted doping. 2018, Doctoral Thesis, University of Basel, Faculty of Science. 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. 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. 2017Eivari, 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. 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. 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. 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. 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. 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. 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. Pawlak, Remy and Sadeghi, Ali and Johr, Res and Hinaut, Antoine and Meier, Tobias and Kawai, Shigeki and Zajac, Lukasz and Olszowski, Piotr and Godlewski, Szymon and Such, Bartosz and Glatzel, Thilo and Goedecker, Stefan and Szymonski, Marek and Meyer, Ernst. (2017) Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile. Journal of Physical Chemistry C, 121 (6). pp. 3607-3614. 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. Saha, Santanu. Soft and accurate norm conserving pseudopotentials and their application for structure prediction. 2017, Doctoral Thesis, University of Basel, Faculty of Science. Saha, Santanu and Genovese, Luigi and Goedecker, Stefan. (2017) Metastable exohedrally decorated Borospherene B-40. Scientific Reports, 7. p. 7618. 2016Amsler, 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. 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. 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. 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. 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. 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. Schaefer, Bastian and Goedecker, Stefan. (2016) Computationally efficient characterization of potential energy surfaces based on fingerprint distances. Journal of Chemical Physics, 145 (3). 034101. 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. 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. 2015Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Lenosky, Thomas J. and Goedecker, Stefan. (2015) Low-density silicon allotropes for photovoltaic applications. Physical Review B, 92 (1). 014101. Cerqueira, Tiago F. T. and Lin, Sun and Amsler, Maximilian and Goedecker, Stefan and Botti, Silvana and Marques, Miguel A. L.. (2015) Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction. Chemistry of Materials, 27 (13). pp. 4562-4573. Ghasemi, S. Alireza and Hofstetter, Albert and Saha, Santanu and Goedecker, Stefan. (2015) Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network. Physical review B: Condensed matter and materials physics, 92 (4). 045131. Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry. (2015) Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17 (47). pp. 31360-31370. Schaefer, Bastian and Ghasemi, S. Alireza and Roy, Shantanu and Goedecker, Stefan. (2015) Stabilized quasi-Newton optimization of noisy potential energy surfaces. Journal of Chemical Physics, 142 (3). 034112. Schäfer, Bastian. Probing the characteristics of potential energy surfaces. 2015, Doctoral Thesis, University of Basel, Faculty of Science. 2014Amsler, Maximilian and Flores-Livas, José A. and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2014) Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design ApproachComment. Physical Review Letters, 112 (19). p. 199801. Amsler, Maximilian Kei. Crystal structure prediction based on density functional theory. 2014, Doctoral Thesis, University of Basel, Faculty of Science. De, Sandip and Schaefer, Bastian and Sadeghi, Ali and Sicher, Michael and Kanhere, D. G. and Goedecker, Stefan. (2014) Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape. Physical Review Letters, 112 (8). 083401. Ghasemi, S. Alireza and Lenosky, Thomas J. and Amsler, Maximilian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation. Physical review B: Condensed matter and materials physics, 90 (5). 054117. Mohr, Stephan and Pochet, Pascal and Amsler, Maximilian and Schaefer, Bastian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Boron aggregation in the ground states of boron-carbon fullerenes. Physical Review B, 89 (4). 041404. Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan. (2014) Daubechies wavelets for linear scaling density functional theory. Journal of Chemical Physics, 140 (20). p. 204110. Schaefer, Bastian and Mohr, Stephan and Amsler, Maximilian and Goedecker, Stefan. (2014) Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways. Journal of Chemical Physics, 140 (21). p. 214102. Schaefer, Bastian and Pal, Rhitankar and Khetrapal, Navneet S. and Amsler, Maximilian and Sadeghi, Ali and Blum, Volker and Zeng, Xiao Cheng and Goedecker, Stefan and Wang, Lai-Sheng. (2014) Isomerism and Structural Fluxionality in the Au-26 and Au-26(-) Nanoclusters. ACS Nano, 8 (7). pp. 7413-7422. Tran, Huan Doan and Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2014) First-principles predicted low-energy structures of NaSc(BH4)(4). Journal of Chemical Physics, 140 (12). p. 124708. 2013Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2013) Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface. Physical Review Letters, 111 (13). p. 136101. Amsler, Maximilian and Flores-Livas, Jose A. and Marques, Miguel A. L. and Botti, Silvana and Goedecker, Stefan. (2013) Prediction of a novel monoclinic carbon allotrope. The European physical journal. B, Condensed matter, 86 (9). p. 383. Botti, Silvana and Amsler, Maximilian and Flores-Livas, Jose A. and Ceria, Paul and Goedecker, Stefan and Marques, Miguel A. L.. (2013) Carbon structures and defect planes in diamond at high pressure. Physical review B: Condensed matter and materials physics, 88 (1). 014102. Cerqueira, Tiago F. T. and Sarmiento-Perez, Rafael and Trani, Fabio and Amsler, Maximilian and Goedecker, Stefan and Marques, Miguel A. L. and Botti, Silvana. (2013) The crystal structure of p-type transparent conductive oxide CuBO2. Mrs Communications, 3 (3). pp. 157-160. Dugan, Nazim and Genovese, Luigi and Goedecker, Stefan. (2013) A customized 3D GPU Poisson solver for free boundary conditions. Computer physics communications, 184 (8). pp. 1815-1820. Hoogdalem, Kevin Alexander van. Transport phenomena in nonitinerant magnets. 2013, Doctoral Thesis, University of Basel, Faculty of Science. Huan, Tran Doan and Amsler, Maximilian and Sabatini, Riccardo and Tuoc, Vu Ngoc and Le, Nam Ba and Woods, Lilia M. and Marzari, Nicola and Goedecker, Stefan. (2013) Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures. Physical review B: Condensed matter and materials physics, 88 (2). 024108. Kawai, Shigeki and Sadeghi, Ali and Feng, Xu and Lifen, Peng and Pawlak, Remy and Glatzel, Thilo and Willand, Alexander and Orita, Akihiro and Otera, Junzo and Goedecker, Stefan and Meyer, Ernst. (2013) Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations. ACS nano, Vol. 7, H. 10. pp. 9098-9105. Kawai, Shigeki and Sadeghi, Ali and Feng, Xu and Lifen, Peng and Pawlak, Rémy and Glatzel, Thilo and Willand, Alexander and Orita, Akihiro and Otera, Junzo and Goedecker, Stefan. (2013) Obtaining Imaging of a Chiral Artificial Spin Ice during Magnetization Reversal. ACS Nano, 7 (10 ). pp. 9098-9105. Mohr, Stephan. Fast and accurate electronic structure methods : large systems and applications to boron-carbon heterofullerenes. 2013, Doctoral Thesis, University of Basel, Faculty of Science. Sadeghi, Ali. Multiscale approach for simulations of Kelvin Probe force microscopy with atomic resolution. 2013, Doctoral Thesis, University of Basel, Faculty of Science. Sadeghi, Ali and Baratoff, Alexis and Goedecker, Stefan. (2013) Electrostatic interactions with dielectric samples in scanning probe microscopies. Physical review B: Condensed matter and materials physics, 88 (3). 035436. Sadeghi, Ali and Ghasemi, S. Alireza and Schaefer, Bastian and Mohr, Stephan and Lill, Markus A. and Goedecker, Stefan. (2013) Metrics for measuring distances in configuration spaces. Journal of Chemical Physics, 139 (18). p. 184118. Sarmiento-Perez, Rafael and Cerqueira, Tiago F. T. and Valencia-Jaime, Irais and Amsler, Maximilian and Goedecker, Stefan and Botti, Silvana and Marques, Miguel A. L. and Romero, Aldo H.. (2013) Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search. New journal of physics, 15. p. 115007. Vergniory, M. G. and Marques, M. A. L. and Botti, S. and Amsler, M. and Goedecker, S. and Chulkov, E. V. and Ernst, A. and Romero, A. H.. (2013) Comment on "Topological Insulators in Ternary Compounds with a Honeycomb Lattice". Physical Review Letters, 110 (12). p. 129701. Willand, Alex and Kvashnin, Yaroslav O. and Genovese, Luigi and Vázquez-Mayagoitia, Álvaro and Deb, Arpan Krishna and Sadeghi, Ali and Deutsch, Thierry and Goedecker, Stefan. (2013) Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. Journal of Chemical Physics, 138 (10). p. 104109. Willand, Alexander. Gaussian pseudopotentials with nonlinear core corrections for chemical accuracy. 2013, Doctoral Thesis, University of Basel, Faculty of Science. 2012Alam, Sadaf R. and Fourestey, Gilles and Videau, Brice and Genovese, Luigi and Goedecker, Stefan and Dugan, Nazim. (2012) Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models. In: OpenMP in a Heterogeneous World. Berlin, pp. 267-270. Amsler, Maximilian and Flores-Livas, Jose A. and Lehtovaara, Lauri and Balima, Felix and Ghasemi, S. Alireza and Machon, Denis and Pailhes, Stephane and Willand, Alexander and Caliste, Damien and Botti, Silvana and San Miguel, Alfonso and Goedecker, Stefan and Marques, Miguel A. L.. (2012) Crystal Structure of Cold Compressed Graphite. Physical Review Letters, 108 (6). 065501. Amsler, Maximilian and Flores-Livas, José A. and Huan, Tran Doan and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2012) Novel structural motifs in low energy phases of LiAlH4. Physical review letters, 108 (20). p. 205505. Botti, Silvana and Flores-Livas, Jose A. and Amsler, Maximilian and Goedecker, Stefan and Marques, Miguel A. L.. (2012) Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Physical Review B, 86 (12). p. 121204. De, Sandip. Structure prediction of clusters based on the exploration & characterization of their energy landscapes. 2012, Doctoral Thesis, University of Basel, Faculty of Science. Flores-Livas, Jose A. and Amsler, Maximilian and Lenosky, Thomas J. and Lehtovaara, Lauri and Botti, Silvana and Marques, Miguel A. L. and Goedecker, Stefan. (2012) High-Pressure Structures of Disilane and Their Superconducting Properties. Physical Review Letters, 108 (11). p. 117004. Flores-Livas, Jose A. and Lehtovaara, Lauri and Amsler, Maximilian and Goedecker, Stefan and Pailhes, Stephane and Botti, Silvana and San Miguel, Alfonso and Marques, Miguel A. L.. (2012) Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study. Physical review B: Condensed matter and materials physics, 85 (15). p. 155428. Huan, Tran Doan and Amsler, Maximilian and Marques, Miguel A. L. and Botti, Silvana and Willand, Alexander and Goedecker, Stefan. (2012) Low-Energy Polymeric Phases of Alanates. Physical Review Letters, 110 (13). p. 135502. Huan, Tran Doan and Amsler, Maximilian and Tuoc, Vu Ngoc and Willand, Alexander and Goedecker, Stefan. (2012) Low-energy structures of zinc borohydride Zn(BH4)(2). Physical review B: Condensed matter and materials physics, 86 (22). p. 224110. Sadeghi, Ali and Baratoff, Alexis and Ghasemi, S. Alireza and Goedecker, Stefan and Glatzel, Thilo and Kawai, Shigeki and Meyer, Ernst. (2012) Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution. Physical Review B, Vol. 86, H. 7 , 075407. 2011De, Sandip and Ghasemi, S. Alireza and Willand, Alexander and Genovese, Luigi and Kanhere, Dilip and Goedecker, Stefan. (2011) The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. Journal of Chemical Physics, 134 (12). p. 124302. De, Sandip and Willand, Alexander and Amsler, Maximilian and Pochet, Pascal and Genovese, Luigi and Goedecker, Stefan. (2011) Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon. Physical Review Letters, 106 (22). p. 225502. Du, Yaojun A. and Lenosky, Thomas J. and Hennig, Richard G. and Goedecker, Stefan and Wilkins, John W.. (2011) Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi (B) - Basic Solid State Physics , 248 (9). pp. 2050-2055. Genovese, Luigi and Videau, Brice and Ospici, Matthieu and Deutsch, Thierry and Goedecker, Stefan and Méhaut, Jean-François. (2011) Daubechies wavelets for high performance electronic structure calculations: The BigDFT project. Comptes Rendus Mécanique, 339 (2-3). pp. 149-164. Ghasemi, S. Alireza and Goedecker, Stefan. (2011) An enhanced splined saddle method. Journal of Chemical Physics, 135 (1). 014108. Ghazi, Seyed Mohammad and De, Sandip and Kanhere, D. G. and Goedecker, Stefan. (2011) Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters Na-N (N=40-147): comparison with the experimental photoelectron spectra. Journal of physics. Condensed matter, 23 (40). p. 405303. Heidari, Ideh and De, Sandip and Ghazi, S. M. and Goedecker, Stefan and Kanhere, D. G.. (2011) Growth and Structural Properties of Mg-N (N=10-56) Clusters: Density Functional Theory Study. Journal of Physical Chemistry A, 115 (44). pp. 12307-12314. Okawa, Yuji and Mandal, Swapan K. and Hu, Chunping and Tateyama, Yoshitaka and Goedecker, Stefan and Tsukamoto, Shigeru and Hasegawa, Tsuyoshi and Gimzewski, James K. and Aono, Masakazu. (2011) Chemical wiring and soldering toward all-molecule electronic circuitry. Journal of the American Chemical Society, 133 (21). pp. 8227-8233. Pochet, Pascal and Genovese, Luigi and De, Sandip and Goedecker, Stefan and Caliste, Damien and Ghasemi, S. Alireza and Bao, Kuo and Deutsch, Thierry. (2011) Low-energy boron fullerenes: Role of disorder and potential synthesis pathways. PHYSICAL REVIEW B, 83 (8). 081403. Sicher, Michael and Mohr, Stephan and Goedecker, Stefan. (2011) Efficient moves for global geometry optimization methods and their application to binary systems. Journal of Chemical Physics, 134 (4). 044106. 2010Amsler, Maximilian and Goedecker, Stefan. (2010) Crystal structure prediction using the minima hopping method. Journal of Chemical Physics, 133 (22). p. 224104. 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. Ghasemi, Seyed Alireza. Atomistic simulations of atomic force microscopy. 2010, Doctoral Thesis, University of Basel, Faculty of Science. Okawa, Yuji and Mandal, Swapan K. and Hu, Chunping and Tateyama, Yoshitaka and Goedecker, Stefan and Tsukamoto, Shigeru and Hasegawa, Tsuyoshi and Aono, Masakazu. (2010) Connecting single conductive polymers to a single functional molecule. In: 10th IEEE International Conference on Nanotechnology. pp. 940-943. 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. Roy, Shantanu. A global optimization approach for searching low energy conformations of proteins. 2010, Doctoral Thesis, University of Basel, Faculty of Science. 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. 2009Amsler, 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.. 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. 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. 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.. 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. Schönborn, Sandro E. and Goedecker, Stefan and Roy, Shantanu and Oganov, Artem R.. (2009) The performance of minima hopping and evolutionary algorithms for cluster structure prediction. Journal of Chemical Physics, 130 (14). p. 144108. 2008Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold. (2008) Daubechies wavelets as a basis set for density functional pseudopotential calculations. Journal of Chemical Physics, 129 (1). 014109. Roy, Shantanu and Goedecker, Stefan and Hellmann, Vladimir. (2008) Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization. Physical Review E, 77 (5). 056707. 2007Genovese, Luigi and Deutsch, Thierry and Goedecker, Stefan. (2007) Efficient accurate three-dimensional Poisson solver for surface problems. Journal of Chemical Physics, 127 (5). 054704. Ghasemi, S. Alireza and Neelov, Alexey and Goedecker, Stefan. (2007) A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry. Journal of Chemical Physics, 127 (22). p. 224102. Hellmann, Waldemar and Hennig, R. G. and Goedecker, Stefan and Umrigar, C. J. and Delley, Bernard and Lenosky, T.. (2007) Erratum: Questioning the existence of a unique ground-state structure for Si clusters. Physical review B: Condensed matter and materials physics, 76 (15). p. 159903. Hellmann, Waldemar and Hennig, R. G. and Goedecker, Stefan and Umrigar, C. J. and Delley, Bernard and Lenosky, T.. (2007) Questioning the existence of a unique ground-state structure for Si clusters. Physical review B: Condensed matter and materials physics, 75 (8). 085411. Hellmann, Waldemar Vladimir. Exploring the Born-Oppenheimer surface of small and medium-sized Si clusters using the dual minima hopping method. 2007, Doctoral Thesis, University of Basel, Faculty of Science. Neelov, Alexey and Ghasemi, S. Alireza and Goedecker, Stefan. (2007) Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions. Journal of Chemical Physics, 127 (2). 024109. 2006Genovese, Luigi and Deutsch, Thierry and Neelov, Alexey and Goedecker, Stefan and Beylkin, Gregory. (2006) Efficient solution of Poisson's equation with free boundary conditions. Journal of Chemical Physics, 125 (7). 074105. Neelov, A. I. and Goedecker, S.. (2006) An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis. Journal of Computational Physics, 217 (2). pp. 312-339. 2004Goedecker, Stefan. (2004) Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. Journal of Chemical Physics, 120 (21). pp. 9911-9917. 2002Goedecker, S. and Deutsch, T. and Billard, L.. (2002) A fourfold coordinated point defect in silicon. Physical Review Letters, 88 (23). p. 235501. 2000Goedecker, S. and Umrigar, C. J.. (2000) Natural Orbit Functional Theory. In: Many-Electron Densities and Reduced Density Matrices. Boston, pp. 165-181. 1999Kress, J. D. and Bickham, S. R. and Collins, L. A. and Holian, B. L. and Goedecker, S.. (1999) Tight-binding molecular dynamics of shock waves in methane. Physical Review Letters, 83 (19). pp. 3896-3899. 1993Goedecker, S.. (1993) Treatment of Semicore States In the Linearized Augmented-plane-wave Method and Other Linearized Electronic-structure Methods. Physical review B, 47 (15). pp. 9881-9883. 1992Goedecker, S. and Maschke, K.. (1992) Transferability of Pseudopotentials. Physical Review A , 45 (1). pp. 88-93. |
