Basel Universität

Selected publications

This list of publications is outdated. Please find a up-to-date list of publications here: publications

  1. Stephan Mohr, Pascal Pochet, Maximilian Amsler, Bastian Schaefer, Ali Sadeghi, Luigi Genovese, and Stefan Goedecker: Boron aggregation in the ground states of boron-carbon fullerenes Phys. Rev. B 88, 041404(R) (2014) .pdf
  2. Ali Sadeghi, S Alireza Ghasemi, Bastian Schaefer, Stephan Mohr, Markus A Lill, Stefan Goedecker: Metrics for measuring distances in configuration spaces J. Chem. Phys. 139, 184118 (2013) .pdf
  3. Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker: Conducting Boron Sheets Formed by the Reconstruction of the α-Boron (111) Surface Phys. Rev. Lett. 111, 136101 (2013) .pdf
  4. Sadeghi, Ali; Baratoff, Alexis; Goedecker, Stefan: Electrostatic interactions with dielectric samples in scanning probe microscopies Phys. Rev. B 88, 035436 (2013) .pdf
  5. Dugan, Nazim; Genovese, Luigi; Goedecker, Stefan: A customized 3D GPU Poisson solver for free boundary conditions Comp. Phys. Commun. 184 1815 (2013)
  6. Tran Doan Huan; Amsler, Maximilian; Sabatini, Riccardo; et al.: Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures Phys. Rev. B 88, 024108 (2013) .pdf
  7. Botti, Silvana; Amsler, Maximilian; Flores-Livas, Jose A.; et al.: Carbon structures and defect planes in diamond at high pressure Phys. Rev. B 88, 014102 (2013) .pdf
  8. A. Willand, Y.O. Kvashnin,L. Genovese, A. V\'azquez-Mayagoitia, A.K. Deb, A.Sadeghi, T, Deutsch and S. Goedecker: Norm-conserving pseudopotentials with chemical accuracy compared to all electron calculations, J. Chem. Phys. 138, 104109 (2013) .pdf
  9. M. G. Vergniory, M. A. L. Marques, S. Botti, M. Amsler, S. Goedecker, E. V. Chulkov, A. Ernst, and A. H. Romero: Comment on “Topological Insulators in Ternary Compounds with a Honeycomb Lattice” Phys. Rev. Lett. 110, 129701 (2013) .pdf
  10. Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques, Silvana Botti, Alexander Willand, and Stefan Goedecker: Low-Energy Polymeric Phases of Alanates, Phys. Rev. Lett. 110, 135502 (2013) .pdf
  11. Tran Doan Huan, Amsler, Maximilian, Vu Ngoc Tuoc, A. Willand and S. Goedecker: Low-energy structures of zinc borohydride Zn(BH4)(2), Phys. Rev. B 86, 224110 (2012) .pdf
  12. S. Botti, J.A. Flores-Livas, M. Amsler, S. Goedecker, M. Marquez: Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications, Phys. Rev. B 86, 121204 (2012) .pdf
  13. Ali Sadeghi, Alexis Baratoff, S. Alireza Ghasemi, Stefan Goedecker, Thilo Glatzel, Shigeki Kawai, and Ernst Meyer: Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution Phys. Rev. B 86, 075407 (2012) .pdf
  14. Maximilian Amsler, Jose A. Flores-Livas, Tran Doan Huan, Silvana Botti, Miguel A.L. Marques, Stefan Goedecker: Novel structural motifs in low energy phases of LiAlH4, Phys. Rev. Lett. 108, 205505 (2012) .pdf
  15. José A. Flores-Livas, Lauri Lehtovaara, Maximilian Amsler, Stefan Goedecker, Stéphane Pailhès, Silvana Botti, Alfonso San Miguel, and Miguel A. L. Marques: Raman activity of sp3 carbon allotropes under pressure: A density functional theory study Phys. Rev. B 85, 155428 (2012) .pdf
  16. Jose A. Flores-Livas, Maximilian Amsler, Thomas J. Lenosky, Lauri Lehtovaara, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker: High-Pressure Structures of Disilane and Their Superconducting Properties Phys. Rev. Lett. 108, 117004 (2012) .pdf
  17. Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara, Felix Balima, S. Alireza Ghasemi, Denis Machon, Stéphane Pailhès, Alexander Willand, Damien Caliste, Silvana Botti, Alfonso San Miguel, Stefan Goedecker, Miguel A.L. Marques: The crystal structure of cold compressed graphite, Phys. Rev. Lett. 108, 065501 (2012) .pdf
  18. Ghasemi S. Alireza; Goedecker Stefan: An enhanced splined saddle method J. Chem. Phys. 135, 014108 (2011), .pdf
  19. Sandip De, S. Alireza Ghasemi, Alexander Willand, Luigi Genovese, Dilip Kanhere, and Stefan Goedecker: The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters, J. Chem. Phys. 134, 124302 (2011) .pdf
  20. Luigi Genovese, Brice Videau, Matthieu Ospici, Thierry Deutsch, Stefan Goedecker, Jean-François Méhaut: Daubechies wavelets for high performance electronic structure calculations: The BigDFT project, C. R. Mecanique 339 149 (2011) .pdf
  21. Pascal Pochet1, Luigi Genovese, Sandip De, Stefan Goedecker, Damien Caliste, S. Alireza Ghasemi, Kuo Bao, and Thierry Deutsch: Low-energy boron fullerenes: Role of disorder and potential synthesis pathways, Phys. Rev. B 83, 081403(R) (2011) .pdf
  22. Michael Sicher, Stephan Mohr, and Stefan Goedecker: Efficient moves for global geometry optimization methods and their application to binary systems, J. Chem. Phys. 134, 044106 (2011) .pdf
  23. Sandip De, Alexander Willand, Maximilian Amsler, Pascal Pochet, Luigi Genovese, and Stefan Goedecker: Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon, Phys. Rev. Lett. 106, 225502 (2011) .pdf
  24. Maximilian Amsler and Stefan Goedecker: Crystal structure prediction using the minima hopping method, J. Chem. Phys. 133, 224104 (2010) .pdf
  25. Pascal Pochet, Luigi Genovese, Damien Caliste, Ian Rousseau, Stefan Goedecker and Thierry Deutsch: First-principles prediction of stable SiC cage structures and their synthesis pathways, Phys. Rev. B 82, 035431 (2010) .pdf
  26. Alex Willand, Matthias Gramzow, S. Alireza Ghasemi, Luigi Genovese, Thierry Deutsch, Karsten Reuter and Stefan Goedecker: Structural metastability of endohedral silicon fullerenes, Rapid Communication in Phys. Rev. B 81, 201405(R) (2010) .pdf
  27. S. Alireza Ghasemi, Maximilian Amsler, Richard G. Hennig, Shantanu Roy, Stefan Goedecker, Cyrus J. Umrigar, Luigi Genovese, Thomas J. Lenosky, Tetsuya Morishita, Kengo Nishio: The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods, Phys. Rev. B 81, 214107 (2010) .pdf
  28. X. Gonze et al.:ABINIT: First-principles approach to material and nanosystem properties, Computer Physics Communications 180 2582 (2009) .pdf
  29. Luigi Genovese, Matthieu Ospici, Thierry Deutsch, Jean-François Méhaut, Alexey Neelov and Stefan Goedecker: Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures, J. Chem. Phys. 131, 034103 (2009) .pdf
  30. Shantanu Roy, Stefan Goedecker, Martin J. Field and Evgeni Penev: A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction, J. Phys. Chem. B, 113, 7315 (2009) .pdf
  31. Maximilian Amsler, S. Alireza Ghasemi, Stefan Goedecker, Alexey Neelov and Luigi Genovese: Adsorption of small NaCl clusters on surfaces of silicon nanostructures, Nanotechnology 20, 445301 (2009) .pdf
  32. Sandro E. Schoenborn, Stefan Goedecker, Shantanu Roy: The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction, J. Chem. Phys. 130, 144108 (2009) .pdf
  33. Kuo Bao, Stefan Goedecker, Kenji Koga, Frederic Lancon, and Alexey Neelov: Structure of large gold clusters obtained by global optimization using the minima hopping method, Phys. Rev. B 79 041405 (2009) .pdf
  34. Daubechies wavelets as a basis set for density functional pseudopotential calculations, Luigi Genovese, Alexey Neelov, Stefan Goedecker, Thierry Deutsch, Alireza Ghasemi, Oded Zilberberg, Anders Bergman, Mark Rayson and Reinhold Schneider, J. Chem. Phys. 129, 014109 (2008) .pdf
  35. Ubiquitous Mechanisms of Energy Dissipation in Noncontact Atomic Force Microscopy, S. Alireza Ghasemi, Stefan Goedecker, Alexis Baratoff, Thomas Lenosky, Ernst Meyer, and Hans J. Hug Phys. Rev. Lett. 100, 236106 (2008) .pdf
  36. Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization, Shantanu Roy, Stefan Goedecker, and Vladimir Hellmann, Phys. Rev. E 77, 056707 (2008) .pdf
  37. A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry, S. Alireza Ghasemi, Alexey Neelov, and Stefan Goedecker, J. Chem. Phys. 127, 224102 (2007) .pdf
  38. Efficient and accurate three-dimensional Poisson solver for surface problems, Luigi Genovese, Thierry Deutsch, and Stefan Goedecker, J. Chem. Phys. 127, 054704 (2007) .pdf
  39. Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions, Alexey Neelov, S. Alireza Ghasemi, and Stefan Goedecker, J. Chem. Phys. 127, 024109 (2007) .pdf
  40. Questioning the existence of a unique ground-state structure for Si clusters, Waldemar Hellmann, R. G. Hennig, Stefan Goedecker, C. J. Umrigar, Bernard Delley, and T. Lenosky, Phys. Rev. B 75, 085411 (2007) .pdf
  41. Efficient solution of Poisson's equation with free boundary conditions, Luigi Genovese, Thierry Deutsch, Alexey Neelov, Stefan Goedecker, and Gregory Beylkin, J. Chem. Phys. 125, 074105 (2006) .pdf
  42. Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory Stefan Goedecker, Waldemar Hellmann, and Thomas Lenosky Phys. Rev. Lett. 95, 055501 (2005) .pdf
  43. Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems, Stefan Goedecker, J. Chem. Phys. 120, 9911 (2004) .pdf
  44. A Fourfold Coordinated Point Defect in Silicon, Stefan Goedecker, Thierry Deutsch, and Luc Billard, Phys. Rev. Lett. 88, 235501 (2002) .pdf
  45. Linear scaling relaxation of the atomic positions in nanostructures, Stefan Goedecker, Frédéric Lançon, and Thierry Deutsch, Phys. Rev. B 64, 161102 (2001) .pdf
  46. Linear scaling electronic structure methods, Stefan Goedecker, Rev. Mod. Phys. 71, 1085 (1999) .pdf
  47. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998) .pdf
  48. Natural Orbital Functional for the Many-Electron Problem, S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998) .pdf
  49. Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply--Add Instructions, S. Goedecker, SIAM J. Sci. Comput. 18, 1605 (1997) .pdf
  50. Critical assessment of the self-interaction-corrected–local-density-functional method and its algorithmic implementation, S. Goedecker and C. J. Umrigar, Phys. Rev. A 55, 1765 (1997) .pdf
  51. Separable dual-space Gaussian pseudopotentials, S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996) .pdf
  52. Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals, S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995) .pdf
  53. Operator approach in the linearized augmented-plane-wave method: Efficient electronic-structure calculations including forces, S. Goedecker and K. Maschke, Phys. Rev. B 45, 1597 (1992) .pdf
  54. Transferability of pseudopotentials, S. Goedecker and K. Maschke, Phys. Rev. A 45, 88 (1992) .pdf
  55. "Wavelets and their application for the solution of partial differential equations", Presses Polytechniques Universitaires et Romandes, Lausanne, Switzerland 1998, (ISBN 2-88074-398-2), out of print, .pdf
  56. Full list of publications .pdf