Car-Parrinello molecular dynamics on massively parallel computers
- Jürg Hutter
- Alessandro Curioni
- 2005
- ChemPhysChem
Paper
Publications
124 results for Alessandro Curioni
Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculations
- Carlo A. Pignedoli
- Alessandro Curioni
- et al.
- 2005
- ChemPhysChem
PaperEarly experience with scientific applications on the Blue Gene/L supercomputer
- George Almasi
- Gyan Bhanot
- et al.
- 2005
- EuroPar 2005
Conference paperEnhancing the accuracy of virtual screening: Molecular dynamics with quantum-refined force fields
- Alessandro Curioni
- Tiziana Mordasini
- et al.
- 2005
- J. Comput. Aided Mol. Des.
PaperBroken inter-C 60 bonds as the cause of magnetism in polymeric C 60: A density functional study using C 60 dimers
- Jordi Ribas-Ariño
- Alessandro Curioni
- et al.
- 2005
- Journal of Physical Chemistry A
PaperAb initio design of high-k dielectrics: LaxY 1-xAlO3
- Stephen A. Shevlin
- Alessandro Curioni
- et al.
- 2005
- Physical Review Letters
PaperHPCx: Towards capability computing
- Mike Ashworth
- Ian J. Bush
- et al.
- 2005
- CCPE
PaperDual-level parallelism for ab initio molecular dynamics: Reaching teraflop performance with the CPMD code
- Jürg Hutter
- Alessandro Curioni
- 2005
- Parallel Computing
PaperCalculation of nonadiabatic couplings in density-functional theory
- Salomon R. Billeter
- Alessandro Curioni
- 2004
- Journal of Chemical Physics
PaperUnlocking the performance of the BlueGene/L supercomputer
- George Almasi
- Siddhartha Chatterjee
- et al.
- 2004
- ACM/IEEE SC 2004
Conference paper