208 citations · 679 across the 13 of their papers we have counts for
14 papers
Scalability of 3D-DFT by block tensor-matrix multiplication on the JUWELS Cluster
Nitin Malapally, Viacheslav Bolnykh, Estela Suarez +3
The 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the F…
Metadynamics of paths
Davide Mandelli, Barak Hirshberg, Michele Parrinello
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstr…
Friction of Physisorbed Nanotubes: Rolling or Sliding?
Davide Mandelli, Roberto Guerra
The structure and motion of carbon and h-BN nanotubes (NTs) deposited on graphene is inquired theoretically by simulations based on state-of-the-art interatomic force fields. Resul…
Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects
Wengen Ouyang, Ido Azuri, Davide Mandelli +4
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory c…
Negative Friction Coefficients in Superlubric Graphite-Hexagonal Boron Nitride Heterojunctions
Davide Mandelli, Wengen Ouyang, Oded Hod +1
Negative friction coefficients, where friction is reduced upon increasing normal load, are predicted for superlubric graphite-hexagonal boron nitride heterojunctions. The origin of…
Emergent symmetry in fully-relaxed magic-angle twisted bilayer graphene
M. Angeli, D. Mandelli, A. Valli +4
We present a tight-binding calculation of a twisted bilayer graphene at magic angle , allowing for full, in- and out-of-plane, relaxation of the atomic positions.…