Ghasemi, S. Alireza, Amsler, Maximilian, Hennig, Richard G., Roy, Shantanu, Goedecker, Stefan, Umrigar, C. J., ...
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as...
Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures (2009)
Genovese, Luigi, Ospici, Matthieu, Deutsch, Thierry, Méhaut, Jean-François, Neelov, Alexey, Goedecker, Stefan
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our...
Structural stability of the $B_{80}$ fullerene against defect formation (2009)
Bao, Kuo, Goedecker, Stefan, Genovese, Luigi, Neelov, Alexey, Ghasemi, S. Alireza, Deutsch, Thierry
Using a systematic search algorithm we identify several types of point defects in the boron fullerene with 80 atoms. All these point defect leave the cage structure intact. In addition the cage...
Structural fuzziness of large gold clusters (2008)
Bao, Kuo, Goedecker, Stefan, Koga, Kenji, Lancon, Frederic, Neelov, Alexey
The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra and octahedra that...
Schoenborn, Sandro E., Goedecker, Stefan, Roy, Shantanu, Oganov, Artem R.
We compare Evolutionary Algorithms with Minima Hopping for global optimization in the field of cluster structure prediction. We introduce a new {\em average offspring} recombination operator and...
Optimization and Parallelization of a force field for silicon using OpenMP (2008)
Département de recherche fondamentale sur la matière condensée,
Daubechies wavelets as a basis set for density functional pseudopotential calculations (2008)
Genovese, Luigi, Neelov, Alexey, Goedecker, Stefan, Deutsch, Thierry, Ghasemi, Seyed Alireza, Willand, Alexander, ...
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this...
Scalable Parallel Electronic Structure Calculations on the IBM SP2 (2007)
Stefan Goedecker, Adolfy Hoisie
We have developed an highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantage of the natural parallelism in quantum...
Ghasemi, S. Alireza, Neelov, Alexey, Goedecker, Stefan
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two...
Roy, Shantanu, Hellmann, Waldemar, Goedecker, Stefan
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in...
Efficient and accurate three dimensional Poisson solver for surface problems (2007)
Genovese, Luigi, Deutsch, Thierry, Goedecker, Stefan
We present a method that gives highly accurate electrostatic potentials for systems where we have periodic boundary conditions in two spatial directions but free boundary conditions in the third...
Neelov, Alexey, Ghasemi, S. Alireza, Goedecker, Stefan
An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel...
Efficient solution of Poisson's equation with free boundary conditions (2006)
Genovese, Luigi, Deutsch, Thierry, Neelov, Alexey, Goedecker, Stefan, Beylkin, Gregory
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a Fast Fourier method, we obtain highly...
Global minimum determination of the Born-Oppenheimer surface within density functional theory (2005)
Goedecker, Stefan, Hellmann, Waldemar, Lenosky, Thomas
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for...
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of...
Optimization and Parallelization of a force field for silicon using OpenMP (2002)
The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The...
A fourfold coordinated point defect in silicon (2002)
Goedecker, Stefan, Billard, Luc, Deutsch, Thierry
Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for...
Improved tensor-product expansions for the two-particle density matrix (2001)
Csányi, Gábor, Goedecker, Stefan, Arias, T. A.
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous...
Locality properties and Wannier functions for interacting systems (2001)
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for...
Linear scaling relaxation of the atomic positions in nano structures (2001)
Goedecker, Stefan, Lancon, Frederic, Deutsch, Thierry
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces....
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing...
The solution of multi-scale partial differential equations using wavelets (1998)
Goedecker, Stefan, Ivanov, Oleg
Wavelets are a powerful new mathematical tool which offers the possibility to treat in a natural way quantities characterized by several length scales. In this article we will show how wavelets can...
Scalable Parallel Electronic Structure Calculations on the IBM SP2 (1996)
Goedecker, Stefan, Hoisie, Adolfy
We have developed a highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantages of the natural parallelism in quantum...
Scalable Parallel Electronic Structure Calculations on the IBM SP2 (1996)
Goedecker, Stefan, Hoisie, Adolfy
We have developed a highly efficient and scalable electronic structure code for parallel computers using message passing. The algorithm takes advantages of the natural parallelism in quantum...
Thèse no 988 sciences EPF Lausanne, 1991.