Uploads by Andrea Ferretti
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This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 12:01, 19 November 2020 | 80ac81b37f1021b24ca9125e0d7322d1442baf5b-b-chargetransfer.png (file) |  |
266 KB | pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010 | 1 |
| 16:43, 19 November 2020 | 80ac81b37f1021b24ca9125e0d7322d1442baf5b-vert-chargetransfer.png (file) |  |
295 KB | pictorial representation of one of the systems studied in the paper: Spatially Extended Kondo State in Magnetic Molecules Induced by Interfacial Charge Transfer U. G. E. Perera, H. J. Kulik, V. Iancu, L. G. G. V. Dias da Silva, S. E. Ulloa, N. Marzari, and S.-W. Hla Phys. Rev. Lett. 105, 106601 – Published 3 September 2010 | 1 |
| 13:31, 2 December 2020 | Plot conv kpt.jpg (file) |  |
70 KB | 1 | |
| 16:12, 8 December 2020 | Cartoon scf cycle.png (file) |  |
181 KB | Cartoon of the logical flow of a self-consistent Kohn-Sham DFT calculation. Figure from M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992). | 1 |
| 18:42, 8 December 2020 | Data etot.jpg (file) |  |
31 KB | Etot vs ecutwfc | 1 |
| 18:42, 8 December 2020 | Data etot log.jpg (file) |  |
31 KB | tot vs ecutwfc, log scale | 1 |
| 18:42, 8 December 2020 | Data timing.jpg (file) |  |
28 KB | time vs ecutwfc | 1 |
| 08:36, 9 December 2020 | Data etot difflatt log.jpg (file) |  |
38 KB | total energy differences (different lattices) wrt ecutwfc | 1 |
| 11:31, 9 December 2020 | Data etot diffdispl log.jpg (file) |  |
44 KB | total energy differences vs total energy for displaced structures. | 1 |
| 05:38, 16 December 2020 | Si band structure.png (file) |  |
90 KB | Silicon band structure. Originals from [https://www.tf.uni-kiel.de/matwis/amat/td_kin_ii/index.html Thermodynamics and Kinetics II, Dr. J. Carstensen, Univ. Kiel | 1 |
| 09:30, 16 December 2020 | Dos diamond.jpg (file) |  |
53 KB | 1 | |
| 11:57, 16 December 2020 | Figure alat 20Ry.png (file) |  |
23 KB | 1 | |
| 11:57, 16 December 2020 | Figure alat 30Ry.png (file) |  |
30 KB | 1 | |
| 11:57, 16 December 2020 | Figure alat 40Ry.png (file) |  |
27 KB | 1 | |
| 11:58, 16 December 2020 | Figure alat 50Ry.png (file) |  |
28 KB | 1 | |
| 11:58, 16 December 2020 | Figure alat 60Ry.png (file) |  |
28 KB | 1 | |
| 11:58, 16 December 2020 | Figure alat 80Ry.png (file) |  |
26 KB | 1 | |
| 13:25, 16 December 2020 | Bands diamond.jpg (file) |  |
35 KB | 1 | |
| 13:57, 16 December 2020 | Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg (file) |  |
26 KB | 1 | |
| 17:04, 18 March 2021 | Molecule cartoon.png (file) |  |
861 KB | 1 | |
| 17:05, 18 March 2021 | Molecule imaging.png (file) |  |
88 KB | 1 | |
| 18:39, 18 March 2021 | Snapshot avogadro.png (file) |  |
92 KB | 1 | |
| 22:05, 18 March 2021 | PWL plot.png (file) |  |
198 KB | 1 | |
| 11:16, 26 March 2021 | Guanine HOMO.png (file) |  |
55 KB | plot of the guanine HOMO | 1 |
| 06:33, 30 April 2021 | Logical structure HPC cluster.png (file) |  |
28 KB | Logical structure of a HPC cluster. source: https://docs.hpc.qmul.ac.uk/intro/ | 1 |
| 06:35, 30 April 2021 | Structure HPC cluster.png (file) |  |
191 KB | structure of a HPC cluster. source: https://www.keralauniversity.ac.in/hpc | 1 |
| 07:17, 30 April 2021 | Summit-ONL.jpg (file) |  |
460 KB | 1 |
