Let’s imagine you have a working code and now you are producing some results. What do you feel? You are very happy, of course, but you feel the urge to improve your code. It’s always a good idea to parallelize …

Life after the serial code Read More »

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Of course not, but I have input for benzene and I did the first tests of the electron density computation on this system. Before showing the results (Pretty figures!), I would like to tell you about the helical symmetry (something …

Is benzene a nanotube? Read More »

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I spent the first few weeks at Computing Centre of the Slovak Academy of Sciences getting familiar with the nanotube code. We actually changed the goal of the project a bit. The original plan was the further development of the …

Nanotube-laboratory in a computer Read More »

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Irén is a chemistry student from Budapest. She has just finished her masters at Eötvös Loránd University, and would like to continue her studies at the Hevesy György PhD School of Chemistry. Her field is theoretical chemistry and she wrote …

Irén Simkó Read More »

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Project reference: 1904 In calculations of nanotubes prevail methods based on a one-dimensional translational symmetry using a huge unit cell. A pseudo two-dimensional approach, when the inherent helical symmetry of general chirality nanotubes is exploited, has been limited to simple …

Electronic structure of nanotubes by utilizing the helical symmetry properties: The code optimization Read More »

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