Stefan Goedecker - Publications

Affiliations: 
Physics Basel University 

71 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Rahmatizad Khajehpasha E, Goedecker S, Ghasemi SA. New strontium titanate polymorphs under high pressure. Journal of Computational Chemistry. PMID 33556211 DOI: 10.1002/jcc.26490  0.64
2021 Ko TW, Finkler JA, Goedecker S, Behler J. General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer. Accounts of Chemical Research. PMID 33513012 DOI: 10.1021/acs.accounts.0c00689  0.72
2021 Ko TW, Finkler JA, Goedecker S, Behler J. A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer. Nature Communications. 12: 398. PMID 33452239 DOI: 10.1038/s41467-020-20427-2  0.72
2020 Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D'Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. The Journal of Chemical Physics. 152: 194110. PMID 33687268 DOI: 10.1063/5.0004792  0.44
2020 Finkler JA, Goedecker S. Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity. The Journal of Chemical Physics. 152: 164106. PMID 32357793 DOI: 10.1063/5.0004106  0.72
2019 De DS, Krummenacher M, Schaefer B, Goedecker S. Finding Reaction Pathways with Optimal Atomic Index Mappings. Physical Review Letters. 123: 206102. PMID 31809087 DOI: 10.1103/PhysRevLett.123.206102  0.44
2019 GrauŽinytė M, Botti S, Marques MAL, Goedecker S, Flores-Livas JA. Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics : Pccp. PMID 31353386 DOI: 10.1039/c9cp02711d  0.56
2019 Faraji S, Ghasemi SA, Parsaeifard B, Goedecker S. Surface reconstructions and premelting of the (100) CaF surface. Physical Chemistry Chemical Physics : Pccp. PMID 31304491 DOI: 10.1039/c9cp02213a  0.64
2019 Puglisi RA, Caccamo S, Bongiorno C, Fisicaro G, Genovese L, Goedecker S, Mannino G, La Magna A. Direct observation of single organic molecules grafted on the surface of a silicon nanowire. Scientific Reports. 9: 5647. PMID 30948754 DOI: 10.1038/s41598-019-42073-5  0.44
2018 Rucavado E, Graužinytė M, Flores-Livas JA, Jeangros Q, Landucci F, Lee Y, Koida T, Goedecker S, Hessler-Wyser A, Ballif C, Morales-Masis M. New Route for "Cold-Passivation" of Defects in Tin-Based Oxides. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 17612-17620. PMID 30258525 DOI: 10.1021/acs.jpcc.8b02302  0.56
2018 Ratcliff LE, Degomme A, Flores-Livas JA, Goedecker S, Genovese L. Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29345623 DOI: 10.1088/1361-648X/aaa8c9  0.56
2017 Saha S, Genovese L, Goedecker S. Metastable exohedrally decorated Borospherene B40. Scientific Reports. 7: 7618. PMID 28790373 DOI: 10.1038/s41598-017-06877-7  0.44
2017 Flores-Livas JA, Sanna A, Graužinytė M, Davydov A, Goedecker S, Marques MAL. Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports. 7: 6825. PMID 28754909 DOI: 10.1038/s41598-017-07145-4  0.56
2017 Fisicaro G, Genovese L, Andreussi O, Mandal S, Nair NN, Marzari N, Goedecker S. Soft-sphere continuum solvation in electronic-structure calculations. Journal of Chemical Theory and Computation. PMID 28628316 DOI: 10.1021/acs.jctc.7b00375  0.44
2016 Clarke SM, Walsh JP, Amsler M, Malliakas CD, Yu T, Goedecker S, Wang Y, Wolverton C, Freedman DE. Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie (International Ed. in English). PMID 27666749 DOI: 10.1002/anie.201605902  0.48
2016 He J, Amsler M, Xia Y, Naghavi SS, Hegde VI, Hao S, Goedecker S, Ozoliņš V, Wolverton C. Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters. 117: 046602. PMID 27494488 DOI: 10.1103/PhysRevLett.117.046602  1
2016 Schaefer B, Goedecker S. Computationally efficient characterization of potential energy surfaces based on fingerprint distances. The Journal of Chemical Physics. 145: 034101. PMID 27448868 DOI: 10.1063/1.4956461  0.44
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, ... ... Goedecker S, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/science.aad3000  0.48
2016 Zhu L, Amsler M, Fuhrer T, Schaefer B, Faraji S, Rostami S, Ghasemi SA, Sadeghi A, Grauzinyte M, Wolverton C, Goedecker S. A fingerprint based metric for measuring similarities of crystalline structures. The Journal of Chemical Physics. 144: 034203. PMID 26801027 DOI: 10.1063/1.4940026  0.48
2016 Fisicaro G, Genovese L, Andreussi O, Marzari N, Goedecker S. A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments Journal of Chemical Physics. 144. DOI: 10.1063/1.4939125  0.48
2016 Valencia-Jaime I, Sarmiento-Pérez R, Botti S, Marques MAL, Amsler M, Goedecker S, Romero AH. Novel crystal structures for lithium-silicon alloy predicted by minima hopping method Journal of Alloys and Compounds. 655: 147-154. DOI: 10.1016/j.jallcom.2015.09.101  0.48
2015 Mohr S, Ratcliff LE, Genovese L, Caliste D, Boulanger P, Goedecker S, Deutsch T. Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics : Pccp. 17: 31360-70. PMID 25958954 DOI: 10.1039/c5cp00437c  0.44
2015 Kawai S, Sadeghi A, Xu F, Peng L, Orita A, Otera J, Goedecker S, Meyer E. Extended halogen bonding between fully fluorinated aromatic molecules. Acs Nano. 9: 2574-83. PMID 25716456 DOI: 10.1021/nn505876n  0.48
2015 Schaefer B, Alireza Ghasemi S, Roy S, Goedecker S. Stabilized quasi-Newton optimization of noisy potential energy surfaces. The Journal of Chemical Physics. 142: 034112. PMID 25612694 DOI: 10.1063/1.4905665  0.44
2015 Sarmiento-Pérez R, Cerqueira TF, Valencia-Jaime I, Amsler M, Goedecker S, Romero AH, Botti S, Marques MA. Novel phases of lithium-aluminum binaries from first-principles structural search. The Journal of Chemical Physics. 142: 024710. PMID 25591380 DOI: 10.1063/1.4905141  1
2015 Ghasemi SA, Hofstetter A, Saha S, Goedecker S. 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. DOI: 10.1103/PhysRevB.92.045131  0.64
2015 Jöhr R, Hinaut A, Pawlak R, Sadeghi A, Saha S, Goedecker S, Such B, Szymonski M, Meyer E, Glatzel T. Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110) Journal of Chemical Physics. 143. DOI: 10.1063/1.4929608  0.48
2015 Pawlak R, Marot L, Sadeghi A, Kawai S, Glatzel T, Reimann P, Goedecker S, Güntherodt HJ, Meyer E. Chain-like structure elements in Ni 40 Ta 60 metallic glasses observed by scanning tunneling microscopy Scientific Reports. 5. DOI: 10.1038/srep13143  0.48
2014 Schaefer B, Pal R, Khetrapal NS, Amsler M, Sadeghi A, Blum V, Zeng XC, Goedecker S, Wang LS. Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters. Acs Nano. 8: 7413-22. PMID 24960331 DOI: 10.1021/nn502641q  0.48
2014 Schaefer B, Mohr S, Amsler M, Goedecker S. Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways. The Journal of Chemical Physics. 140: 214102. PMID 24907985 DOI: 10.1063/1.4878944  1
2014 Mohr S, Ratcliff LE, Boulanger P, Genovese L, Caliste D, Deutsch T, Goedecker S. Daubechies wavelets for linear scaling density functional theory. The Journal of Chemical Physics. 140: 204110. PMID 24880269 DOI: 10.1063/1.4871876  0.44
2014 Amsler M, Flores-Livas JA, Botti S, Marques MA, Goedecker S. Comment on "Towards direct-gap silicon phases by the inverse band structure design approach". Physical Review Letters. 112: 199801. PMID 24877972 DOI: 10.1103/PhysRevLett.112.199801  1
2014 Tran HD, Amsler M, Botti S, Marques MA, Goedecker S. First-principles predicted low-energy structures of NaSc(BH4)4. The Journal of Chemical Physics. 140: 124708. PMID 24697471 DOI: 10.1063/1.4869194  0.48
2014 Kawai S, Koch M, Gnecco E, Sadeghi A, Pawlak R, Glatzel T, Schwarz J, Goedecker S, Hecht S, Baratoff A, Grill L, Meyer E. 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: 3968-72. PMID 24591611 DOI: 10.1073/pnas.1319938111  0.48
2014 De S, Schaefer B, Sadeghi A, Sicher M, Kanhere DG, Goedecker S. Relation between the dynamics of glassy clusters and characteristic features of their energy landscape Physical Review Letters. 112. DOI: 10.1103/PhysRevLett.112.083401  0.48
2014 Ghasemi SA, Lenosky TJ, Amsler M, Sadeghi A, Genovese L, Goedecker S. Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.054117  0.48
2014 Mohr S, Pochet P, Amsler M, Schaefer B, Sadeghi A, Genovese L, Goedecker S. Boron aggregation in the ground states of boron-carbon fullerenes Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.041404  0.48
2013 Vergniory MG, Marques MA, Botti S, Amsler M, Goedecker S, Chulkov EV, Ernst A, Romero AH. Comment on "Topological insulators in ternary compounds with a honeycomb lattice". Physical Review Letters. 110: 129701. PMID 25166853 DOI: 10.1103/PhysRevLett.110.129701  1
2013 Sadeghi A, Ghasemi SA, Schaefer B, Mohr S, Lill MA, Goedecker S. Metrics for measuring distances in configuration spaces. The Journal of Chemical Physics. 139: 184118. PMID 24320265 DOI: 10.1063/1.4828704  0.48
2013 Amsler M, Botti S, Marques MA, Goedecker S. Conducting boron sheets formed by the reconstruction of the α-boron (111) surface. Physical Review Letters. 111: 136101. PMID 24116795 DOI: 10.1103/PhysRevLett.111.136101  1
2013 Kawai S, Sadeghi A, Xu F, Feng X, Peng L, Lifen P, Pawlak R, Glatzel T, Willand A, Orita A, Otera J, Goedecker S, Meyer E. Obtaining detailed structural information about supramolecular systems on surfaces by combining high-resolution force microscopy with ab initio calculations. Acs Nano. 7: 9098-105. PMID 23991942 DOI: 10.1021/nn403672m  0.44
2013 Huan TD, Amsler M, Marques MA, Botti S, Willand A, Goedecker S. Low-energy polymeric phases of alanates. Physical Review Letters. 110: 135502. PMID 23581335 DOI: 10.1103/PhysRevLett.110.135502  1
2013 Willand A, Kvashnin YO, Genovese L, Vázquez-Mayagoitia Á, Deb AK, Sadeghi A, Deutsch T, Goedecker S. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. The Journal of Chemical Physics. 138: 104109. PMID 23514467 DOI: 10.1063/1.4793260  0.44
2013 Huan TD, Amsler M, Sabatini R, Tuoc VN, Le NB, Woods LM, Marzari N, Goedecker S. Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.024108  0.48
2012 Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MA, Goedecker S. Novel structural motifs in low energy phases of LiAlH4. Physical Review Letters. 108: 205505. PMID 23003156  1
2012 Flores-Livas JA, Amsler M, Lenosky TJ, Lehtovaara L, Botti S, Marques MA, Goedecker S. High-pressure structures of disilane and their superconducting properties. Physical Review Letters. 108: 117004. PMID 22540502 DOI: 10.1103/PhysRevLett.108.117004  1
2012 Amsler M, Flores-Livas JA, Lehtovaara L, Balima F, Ghasemi SA, Machon D, Pailhès S, Willand A, Caliste D, Botti S, San Miguel A, Goedecker S, Marques MA. Crystal structure of cold compressed graphite. Physical Review Letters. 108: 065501. PMID 22401083  1
2012 Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MAL, Goedecker S. Novel structural motifs in low energy phases of LiAlH 4 Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.205505  1
2012 Huan TD, Amsler M, Tuoc VN, Willand A, Goedecker S. Low-energy structures of zinc borohydride Zn(BH4)2 Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.224110  1
2012 Flores-Livas JA, Lehtovaara L, Amsler M, Goedecker S, Pailhès S, Botti S, San Miguel A, Marques MAL. Raman activity of sp3 carbon allotropes under pressure: A density functional theory study Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.155428  0.48
2011 Ghazi SM, De S, Kanhere DG, Goedecker S. 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 : An Institute of Physics Journal. 23: 405303. PMID 21937791 DOI: 10.1088/0953-8984/23/40/405303  0.44
2011 Heidari I, De S, Ghazi SM, Goedecker S, Kanhere DG. Growth and structural properties of Mg(N) (N = 10-56) clusters: density functional theory study. The Journal of Physical Chemistry. A. 115: 12307-14. PMID 21936511 DOI: 10.1021/jp204442e  0.44
2011 Ghasemi SA, Goedecker S. An enhanced splined saddle method. The Journal of Chemical Physics. 135: 014108. PMID 21744889 DOI: 10.1063/1.3605539  0.64
2011 De S, Willand A, Amsler M, Pochet P, Genovese L, Goedecker S. Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon. Physical Review Letters. 106: 225502. PMID 21702613 DOI: 10.1103/PhysRevLett.106.225502  1
2011 Okawa Y, Mandal SK, Hu C, Tateyama Y, Goedecker S, Tsukamoto S, Hasegawa T, Gimzewski JK, Aono M. Chemical wiring and soldering toward all-molecule electronic circuitry. Journal of the American Chemical Society. 133: 8227-33. PMID 21548552 DOI: 10.1021/ja111673x  0.48
2011 De S, Ghasemi SA, Willand A, Genovese L, Kanhere D, Goedecker S. The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters. The Journal of Chemical Physics. 134: 124302. PMID 21456657 DOI: 10.1063/1.3569564  0.64
2011 Sicher M, Mohr S, Goedecker S. Efficient moves for global geometry optimization methods and their application to binary systems. The Journal of Chemical Physics. 134: 044106. PMID 21280686 DOI: 10.1063/1.3530590  0.44
2010 Amsler M, Goedecker S. Crystal structure prediction using the minima hopping method. The Journal of Chemical Physics. 133: 224104. PMID 21171680 DOI: 10.1063/1.3512900  1
2009 Amsler M, Alireza Ghasemi S, Goedecker S, Neelov A, Genovese L. Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology. 20: 445301. PMID 19801776 DOI: 10.1088/0957-4484/20/44/445301  1
2009 Genovese L, Ospici M, Deutsch T, Méhaut JF, Neelov A, Goedecker S. Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures. The Journal of Chemical Physics. 131: 034103. PMID 19624177 DOI: 10.1063/1.3166140  0.44
2009 Pou P, Ghasemi SA, Jelinek P, Lenosky T, Goedecker S, Perez R. Structure and stability of semiconductor tip apexes for atomic force microscopy Nanotechnology. 20. DOI: 10.1088/0957-4484/20/26/264015  0.48
2009 Gonze X, Amadon B, Anglade PM, Beuken JM, Bottin F, Boulanger P, Bruneval F, Caliste D, Caracas R, Côté M, Deutsch T, Genovese L, Ghosez P, Giantomassi M, Goedecker S, et al. ABINIT: First-principles approach to material and nanosystem properties Computer Physics Communications. 180: 2582-2615. DOI: 10.1016/j.cpc.2009.07.007  0.48
2008 Ghasemi SA, Goedecker S, Baratoff A, Lenosky T, Meyer E, Hug HJ. Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy. Physical Review Letters. 100: 236106. PMID 18643523 DOI: 10.1103/PhysRevLett.100.236106  0.48
2008 Genovese L, Neelov A, Goedecker S, Deutsch T, Ghasemi SA, Willand A, Caliste D, Zilberberg O, Rayson M, Bergman A, Schneider R. Daubechies wavelets as a basis set for density functional pseudopotential calculations. The Journal of Chemical Physics. 129: 014109. PMID 18624472 DOI: 10.1063/1.2949547  0.64
2007 Alireza Ghasemi S, Neelov A, Goedecker S. A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry. The Journal of Chemical Physics. 127: 224102. PMID 18081385 DOI: 10.1063/1.2804382  0.4
2007 Genovese L, Deutsch T, Goedecker S. Efficient and accurate three-dimensional Poisson solver for surface problems. The Journal of Chemical Physics. 127: 054704. PMID 17688354 DOI: 10.1063/1.2754685  0.44
2007 Neelov A, Ghasemi SA, Goedecker S. Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions. The Journal of Chemical Physics. 127: 024109. PMID 17640121 DOI: 10.1063/1.2746328  0.64
2007 Hellmann W, Hennig RG, Goedecker S, Umrigar CJ, Delley B, Lenosky T. Questioning the existence of a unique ground-state structure for Si clusters Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.085411  0.48
2006 Genovese L, Deutsch T, Neelov A, Goedecker S, Beylkin G. Efficient solution of Poisson's equation with free boundary conditions. The Journal of Chemical Physics. 125: 074105. PMID 16942320 DOI: 10.1063/1.2335442  0.48
2005 Goedecker S, Hellmann W, Lenosky T. Global minimum determination of the Born-Oppenheimer surface within density functional theory. Physical Review Letters. 95: 055501. PMID 16090887 DOI: 10.1103/PhysRevLett.95.055501  0.48
2005 Goedecker S, Hellmann W, Lenosky T. Global minimum determination of the born-oppenheimer surface within density functional theory Physical Review Letters. 95. DOI: 10.1103/PhysRevLett.95.055501  0.48
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