47 citations · 112 across the 11 of their papers we have counts for
11 papers
P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics
Federica Troni, Violette Gontran, Davide Grassano +1
We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electr…
Mass-Zero constrained molecular dynamics for electrostatic interactions
Federica Troni, Davide Grassano, Jayashree Narayan +2
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most ef…
Transitions in Xenes between excitonic, topological and trivial insulator phases: influence of screening, band dispersion and external electric field
Olivia Pulci, Paola Gori, Davide Grassano +2
Using a variational approach, the binding energies of the lowest bound excitons in Xenes under varying electric field are investigated. The internal exciton motion is describ…
A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
Davide Grassano, Davide Campi, Antimo Marrazzo +1
Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a f…
Work function, deformation potential, and collapse of Landau levels in strained graphene and silicene
D. Grassano, M. D'Alessandro, O. Pulci +3
We perform a systematic {\it ab initio} study of the work function and its uniform strain dependence for graphene and silicene for both tensile and compressive strains. The Poisson…
Excitonic fine structure in emission of linear carbon chains
Stella Kutrovskaya, Anton Osipov, Stepan Baryshev +11
We studied monoatomic linear carbon chains stabilised by gold nanoparticles attached to their ends and deposited on a solid substrate. We observe spectral features of straight chai…
Influence of anisotropy, tilt and pairing of Weyl nodes: The Weyl semimetals TaAs, TaP, NbAs and NbP
Davide Grassano, Olivia Pulci, Elena Cannuccia +1
By means of band structure methods and model Hamiltonians we investigate the electronic, spin and topological properties of four monopnictides crystallizing in body c…
Giant excitonic absorption and emission in two-dimensional group-III nitrides
Maria Stella Prete, Davide Grassano, Olivia Pulci +3
Absorption and emission of pristine-like semiconducting monolayers of BN, AlN, GaN, and InN are here systematically studied by ab-initio methods. We calculate the absorption spectr…
Entropy Signatures of Topological Phase Transitions
Y. M. Galperin, D. Grassano, V. P. Gusynin +5
We review the behavior of the entropy per particle in various two-dimensional electronic systems. The entropy per particle is an important characteristic of any many body system th…
Ab initio optical and energy loss spectra of transition metal monopnictides TaAs, TaP, NbAs, and NbP
Davide Grassano, Friedhelm Bechstedt, Olivia Pulci
Transition metal monopnictides represent a new class of topological semimetals with low-energy excitations, namely, Weyl fermions. We report optical properties across a wide spectr…
Detection of topological phase transitions through entropy measurements: the case of germanene
D. Grassano, O. Pulci, V. O. Shubnyi +4
We propose a characterization tool for studies of the band structure of new materials promising for the observation of topological phase transitions. We show that a specific resona…