-
Fermi energy determination for advanced smearing techniques
Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials, where they improve the accuracy of Brillouin zone sampling and lessen... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady... -
Multi-technique approach to unravel the (dis)order in amorphous materials
The concept of order in disordered materials is the key to controlling the mechanical, electrical, and chemical properties of amorphous compounds widely exploited in industrial... -
BELLO: A post-processing tool for the local-order analysis of disordered systems
The characterization of the atomic structure of disordered systems, such as amorphous, glasses and (bio)molecule in solution, is a fundamental step for most theoretical... -
Device-to-materials pathway for electron traps detection in amorphous GeSe-ba...
The choice of the ideal material employed in selector devices is a tough task both from the theoretical and experimental side, especially due to the lack of a synergistic... -
Controlling the TiN electrode work function at the atomistic level: a first p...
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices.... -
Hierarchical short- and medium-range order structures in amorphous Ge_x Se_1–...
In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory... -
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... -
Common workflows for computing material properties using different quantum en...
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady...