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High performance Wannier interpolation of Berry curvature and related quantit...
The article presents a series of methods that boost the speed of Wannier interpolation by several orders of magnitude, as well as their implementation in the WannierBerri code.... -
Data-driven simulation and characterisation of gold nanoparticles melting
We develop efficient, accurate, transferable, and interpretable machine learning force fields for Au nanoparticles, based on data gathered from Density Functional Theory... -
Observation of fractional edge excitations in nanographene spin chains
Fractionalization is a phenomenon in which strong interactions in a quantum system drive the emergence of excitations with quantum numbers that are absent in the building... -
SPAᴴM: the spectrum of approximated hamiltonian matrices representations
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical... -
Screening from eg states and antiferromagnetic correlations in d(1,2,3) perov...
We perform a systematic ab initio study of the electronic structure of Sr(V,Mo,Mn)O3 perovskites, using the parameter-free GW+EDMFT method. This approach self-consistently... -
Topological frustration induces unconventional magnetism in a nanographene
The chemical versatility of carbon imparts manifold properties to organic compounds, where magnetism remains one of the most desirable but elusive. Polycyclic aromatic... -
Radial spin texture of the Weyl fermions in chiral tellurium
In the present record we provide the theoretical calculations used in the article: G. Gatti et al., Radial Spin Texture of the Weyl Fermions in Chiral Tellurium, Phys. Rev.... -
AiiDA 1.0, a scalable computational infrastructure for automated reproducible...
The ever-growing availability of computing power and sustained development of advanced computational methods have contributed much to recent scientific progress. These... -
Assessment of approximate methods for anharmonic free energies
Quantitative evaluation of the thermodynamic properties of materials—most notably their stability, as measured by the free energy—must take into account the role of thermal and... -
Gas adsorption and process performance data for MOFs
Reticular chemistry provides materials designers with a practically infinite playground on different length scales. However, the space of all plausible materials for a given... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided... -
Pyrene-based metal organic frameworks
Pyrene is one of the most widely investigated aromatic hydrocarbons due to its unique optical and electronic properties. Hence, pyrene-based ligands have been investigated for... -
A data-driven perspective on the colours of metal-organic frameworks
Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is used to... -
Multi-scale approach for the prediction of atomic scale properties
Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as... -
Influence of the triangular Mn-O breathing mode on magnetic ordering in multi...
We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state... -
Normal State of Nd_(1-x)Sr_xNiO2 from Self-Consistent GW+EDMFT
Superconductivity with a remarkably high Tc has recently been observed in hole-doped NdNiO2, a material that shares similarities with the high-Tc cuprates. This discovery... -
Global free-energy landscapes as a smoothly joined collection of local maps
This repository contains the scripts that were used to run the calculations that present a new biasing technique, the Adaptive Topography of Landscape for Accelerated Sampling... -
Ranking the synthesizability of hypothetical zeolites with the sorting hat
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided...