12 citations · 32 across the 6 of their papers we have counts for
7 papers
Exchange interactions and intermolecular hybridization in a spin-1/2 nanographene dimer
N. Krane, E. Turco, A. Bernhardt +8
Phenalenyl is a radical nanographene with triangular shape that hosts an unpaired electron with spin S = 1/2. The open-shell nature of phenalenyl is expected to be retained in cova…
Platinum contacts for 9-atom-wide armchair graphene nanoribbons
Chunwei Hsu, Michael Rohde, Gabriela Borin Barin +7
Creating a good contact between electrodes and graphene nanoribbons (GNRs) has been a longstanding challenge in searching for the next GNR-based nanoelectronics. This quest require…
Strongly correlated physics in organic open-shell quantum systems
G. Gandus, A. Jayaraj, D. Passerone +3
Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore good candidates…
Dynamics of van der Waals Charge Qubit in 2D Bilayers: Ab initio Quantum Transport and Qubit Measurement
Jiang Cao, Guido Gandus, Tarun Agarwal +2
A van der Waals (vdW) charge qubit, electrostatically confined within two-dimensional (2D) vdW materials, is proposed as building block of future quantum computers. Its characteris…
Efficient and accurate defect level modelling in monolayer MoS via GW+DFT with open boundary conditions
Guido Gandus, Youseung Lee, Leonard Deuschle +2
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is p…
Efficient partitioning of surface Green's function: toward ab initio contact resistance study
Guido Gandus, Youseung Lee, Daniele Passerone +1
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiat…
Smart local orbitals for efficient calculations within density functional theory and beyond
G. Gandus, A. Valli, D. Passerone +1
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high nume…