97 citations · 1.1k across the 39 of their papers we have counts for
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Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Controlling the Functional Properties of Oligothiophene Crystalline Nano/Micro-Fibers via Tailoring of the Self-Assembling Molecular Precursors
Francesca Di Maria, Mattia Zangoli, Massimo Gazzano +13
Oligothiophenes are pi-conjugated semiconducting and fluorescent molecules whose self-assembly properties are widely investigated for application in organic electronics, optoelectr…
Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
L. A. Constantin, E. Fabiano, F. Della Sala
Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parame…
Electrostatic mechanophores in tuneable light-emitting piezo-polymer nanowires
Luana Persano, Andrea Camposeo, Aleksandr V. Terentjevs +4
Electromechanical coupling through piezoelectric polymer chains allows the emission of organic molecules in active nanowires to be tuned. This effect is evidenced by highly bendabl…
Relevance of coordinate and particle-number scaling in density functional theory
Eduardo Fabiano, Lucian A. Constantin
We discuss a -dependent family of electronic density scalings of the form in the context of density functional theory. In particular, we consider t…