107 citations · 387 across the 10 of their papers we have counts for
10 papers
Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71
Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Crystal Toolkit: A Web App Framework to Improve Usability and Accessibility of Materials Science Research Algorithms
Matthew Horton, Jimmy-Xuan Shen, Jordan Burns +21
Crystal Toolkit is an open source tool for viewing, analyzing and transforming crystal structures, molecules and other common forms of materials science data in an interactive way.…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
Maxime Markov, Louis Alaerts, Henrique P. C. Miranda +7
Combining ferroelectricity with other properties such as visible light absorption or long-range magnetic order requires the discovery of new families of ferroelectric materials. He…
An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
Wanyue Peng, Guido Petretto, Gian-Marco Rignanese +2
In the design of materials with low lattice thermal conductivity, compounds with high density, low speed of sound, and complexity at either the atomic, nano- or microstructural lev…
Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
Guido Petretto, Xavier Gonze, Geoffroy Hautier +1
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of m…
Comprehensive ab initio study of doping in bulk ZnO with group-V elements
Guido Petretto, Fabien Bruneval
Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defe…
Adiabatic Charge Control in a Single Donor Atom Transistor
Enrico Prati, Matteo Belli, Simone Cocco +2
We charge an individual donor with electrons stored in a quantum dot in its proximity. A Silicon quantum device containing a single Arsenic donor and an electrostatic quantum dot i…