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13:01, 19 November 2020 80ac81b37f1021b24ca9125e0d7322d1442baf5b-b-chargetransfer.png (file) 266 KB Andrea Ferretti 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
17:43, 19 November 2020 80ac81b37f1021b24ca9125e0d7322d1442baf5b-vert-chargetransfer.png (file) 295 KB Andrea Ferretti 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
10:30, 16 December 2020 Al conv.png (file) 7 KB Daniele Varsano   1
16:41, 18 March 2021 Average v.png (file) 7 KB Daniele Varsano   2
13:29, 25 November 2020 Avogadro.png (file) 124 KB Daniele Varsano   1
14:25, 16 December 2020 Bands diamond.jpg (file) 35 KB Andrea Ferretti   1
09:47, 20 November 2020 Bash.png (file) 95 KB Daniele Varsano   1
17:12, 8 December 2020 Cartoon scf cycle.png (file) 181 KB Andrea Ferretti 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
10:31, 1 April 2021 Cnt.png (file) 236 KB Daniele Varsano   1
16:58, 1 April 2021 Cnt bs.png (file) 329 KB Daniele Varsano   1
17:08, 1 April 2021 Cnt chirality.jpg (file) 26 KB Daniele Varsano   1
21:30, 18 March 2021 Combustion.png (file) 40 KB Daniele Varsano   1
22:04, 18 March 2021 Combustion reaction of methane.jpg (file) 29 KB Daniele Varsano   1
14:57, 16 December 2020 Common-Brillouin-zone-of-diamond-and-zinc-blende-semiconductors Q640.jpg (file) 26 KB Andrea Ferretti   1
19:42, 8 December 2020 Data etot.jpg (file) 31 KB Andrea Ferretti Etot vs ecutwfc 1
12:31, 9 December 2020 Data etot diffdispl log.jpg (file) 44 KB Andrea Ferretti total energy differences vs total energy for displaced structures. 1
09:36, 9 December 2020 Data etot difflatt log.jpg (file) 38 KB Andrea Ferretti total energy differences (different lattices) wrt ecutwfc 1
19:42, 8 December 2020 Data etot log.jpg (file) 31 KB Andrea Ferretti tot vs ecutwfc, log scale 1
19:42, 8 December 2020 Data timing.jpg (file) 28 KB Andrea Ferretti time vs ecutwfc 1
12:58, 2 December 2020 Diamond etot.png (file) 5 KB Daniele Varsano   1
12:58, 2 December 2020 Diamond scf accuracy.png (file) 5 KB Daniele Varsano   1
10:30, 16 December 2020 Dos diamond.jpg (file) 53 KB Andrea Ferretti   1
09:29, 20 November 2020 EHJdV6vWwAgcT-b.jpg (file) 114 KB Daniele Varsano   1
12:57, 16 December 2020 Figure alat 20Ry.png (file) 23 KB Andrea Ferretti   1
12:57, 16 December 2020 Figure alat 30Ry.png (file) 30 KB Andrea Ferretti   1
12:57, 16 December 2020 Figure alat 40Ry.png (file) 27 KB Andrea Ferretti   1
12:58, 16 December 2020 Figure alat 50Ry.png (file) 28 KB Andrea Ferretti   1
12:58, 16 December 2020 Figure alat 60Ry.png (file) 28 KB Andrea Ferretti   1
12:58, 16 December 2020 Figure alat 80Ry.png (file) 26 KB Andrea Ferretti   1
13:30, 24 November 2020 Filesystem.png (file) 83 KB Daniele Varsano   1
13:00, 1 April 2021 Gr bz.jpg (file) 11 KB Daniele Varsano   1
11:19, 1 April 2021 Gr unit.png (file) 129 KB Daniele Varsano   1
09:38, 1 April 2021 Graphen.jpg (file) 783 KB Daniele Varsano   1
11:51, 18 March 2021 Guanine1.png (file) 8 KB Daniele Varsano   1
11:52, 18 March 2021 Guanine2.png (file) 220 KB Daniele Varsano   1
12:16, 26 March 2021 Guanine HOMO.png (file) 55 KB Andrea Ferretti plot of the guanine HOMO 1
16:46, 1 April 2021 Hbn.png (file) 36 KB Daniele Varsano hbn picture 1
10:53, 1 April 2021 Honeycomb.jpg (file) 21 KB Daniele Varsano   1
11:04, 1 April 2021 Honeycomb.png (file) 32 KB Daniele Varsano   1
15:37, 1 April 2021 Kpath.png (file) 86 KB Daniele Varsano   1
07:33, 30 April 2021 Logical structure HPC cluster.png (file) 28 KB Andrea Ferretti Logical structure of a HPC cluster. source: https://docs.hpc.qmul.ac.uk/intro/ 1
20:01, 16 October 2020 Logo max-135.png (file) 5 KB Admin wiki max   1
20:08, 16 October 2020 Logo max-135 trasp.png (file) 5 KB Admin wiki max logo max trasarente 1
18:04, 18 March 2021 Molecule cartoon.png (file) 861 KB Andrea Ferretti   1
18:05, 18 March 2021 Molecule imaging.png (file) 88 KB Andrea Ferretti   1
16:11, 18 March 2021 Mt.png (file) 12 KB Daniele Varsano   2
11:20, 20 November 2020 Operating system.png (file) 199 KB Daniele Varsano   1
21:59, 18 March 2021 Oxygen.png (file) 31 KB Daniele Varsano   1
23:05, 18 March 2021 PWL plot.png (file) 198 KB Andrea Ferretti   1
12:11, 1 December 2020 PastedImage0-2.png (file) 30 KB Daniele Varsano   1
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