While basis set convergence sounds straightforward (though time-consuming) it is hard to rule out that underlying assumptions in the design of the basis set influences the results. However, converged basis set DFT results are needed to separate basis set errors from errors due to the functional. Multiwavelets, a systematic and adaptive multiresolution numerical solution of the …
Category: Science
Oct 20 2016
H2O ice as superconductor? yes, superconducting water !
We have recently investigated the possibility of achieve high-temperature superconductivity in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a path previously used to render standard semiconductors superconducting at ambient pressure. Following this idea, we study HO, which is one of the most abundant and well-studied substances in the universe! We …
Sep 19 2016
Lindau Nobel Laureate Physics Meeting 2016
Probably one of the most excited week of my life. For many reasons and in many contexts that week in Lindau was simply: magical. After the semester ends, and with new projects in hands, with two nice papers ready to submit, summer that knocks the door, and personally ready to turn on the page. All …
Jun 07 2016
First Superhydrides meeting in Rome
In past May (2016) I attended the first edition of the International Workshop in “Superhydrides Towards Room Temperature Superconductivity: Hydrides and More” . This was a very important meeting because it gathers the world-wide experts (experimentalists and theoreticians) in this matter. The urgent of the meeting was motivated by the 200 K superconductivity discovered only …
Apr 03 2016
International collaboration demonstrates reliability of quantum simulations for materials design
An international collaboration with colleagues from over 30 universities and institutes to investigated to what extent quantum simulations of material properties agree when they are performed by different researchers and with different software. Thanks to an online collaboration, they successfully demonstrated that the most recent generations of codes agree well, in contrast to earlier generations. …
Jan 28 2016
Google’s neural network beats humans at the ancient game of Go
A neural net system built by Google has beaten the European champion in the Chinese game of Go, winning five out of five games and crossing a new threshold for machine intelligence. In a recent paper published in Nature, DeepMind researchers revealed how the system was constructed and how it was able to succeed where …
Dec 07 2015
Yet another superconductor above 100 K ?
Following the recent discovery of very high temperature conventional superconductivity in sulfur hydride (critical temperature Tc of 203 K). Experimentalist have shown results on the covalent hydride phosphine (PH3) which also exhibits a high Tc > 100 K at pressure P > 200 GPa. However, neither the exact composition nor the crystal structure of the …
Aug 27 2015
Superconductivity under high pressure at minus 70 degrees Celsius
Researchers at the Max Planck Institute for Chemistry in Mainz and the Johannes Gutenberg University Mainz observed that hydrogen sulfide becomes superconductive at minus 70 degree Celsius —when the substance is placed under a pressure of 1.5 million bar. This corresponds to half of the pressure of the earth’s core. With their high pressure experiments …
Mar 27 2015
Superconductivity in group-IV honeycomb materials
Our work has just been published in Physical Review B ! In this theoretical work, we studied in detail the electron-phonon superconductivity of honeycomb MX layered structures where X is one element of group IV (C, Si, or Ge) and M is an alkali or an alkaline-earth metal. Among the studied compositions we predict a …
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