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Quasiparticle self-consistent GW with effective vertex corrections in the pol...
Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and... -
Absolute energy levels of liquid water from many-body perturbation theory wit...
We demonstrate the importance of addressing the 𝚪 vertex and thus going beyond the GW approximation for achieving the energy levels of liquid water in many- body perturbation... -
Towards high-throughput many-body perturbation theory: efficient algorithms a...
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with... -
Hardness anomaly in magnesium aluminosilicate (MAS) glass
Aluminosilicate glasses are highly important in the glass manufacturing industry where they are used to make products that include the touch screens for cell phones and tablets.... -
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
This record refers to a study on the electroluminescence of individual GNRs suspended between the tip of a scanning tunneling microscope (STM) and a Au(111) substrate. Emission... -
Termini effects on the optical properties of graphene nanoribbons
First principles the optical response of finite-length armchair-edged graphene nanoribbons (AGNRs) within the framework of many-body perturbation theory. As a result of the... -
Vertex function compliant with the Ward identity for quasiparticle self-consi...
We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range-separated vertex function. The developed approach yields band gaps, dielectric... -
Toward GW Calculations on Thousands of Atoms
We provide the input files needed to reproduce the results of the article Toward GW Calculations on Thousands of Atoms J. Wilhelm, D. Golze, L. Talirz, J. Hutter, C. A.... -
Benchmarking the GW100 dataset with the Yambo code by means of G₀W₀ approxima...
In this work we provide the results for IP and EA of all the 100 molecules of the set as computed within the Yambo code. In this way, we enlarge the GW100 benchmark considering... -
On-surface light-induced generation of higher acenes and elucidation of their...
In this work we demonstrate the on surface synthesis of nonacene and heptacene and we discuss their open shell character comparing experimental evidence to theoretical... -
Structure and energetics of dye-sensitized NiO interfaces in water from ab-in...
The energy level alignment across solvated molecule/semiconductor interfaces is a crucial property for the correct functioning of dye-sensitized photo-electrodes, where,... -
Efficient and accurate defect level modelling in monolayer MoS₂ via GW+DFT wi...
Within the framework of many-body perturbation theory integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is... -
Growth optimization and device integration of narrow-bandgap graphene nanorib...
The electronic, optical, and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through... -
Accurate optical spectra through time-dependent density functional theory bas...
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to...
