September 16, 2021
Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials
Tommaso Chiarotti, Nicola Marzari, and Andrea Ferretti
September 14, 2021
Frequency dependence in GW made simple using a multi-pole approximation
In the context of condensed matter physics, many body perturbation theory (MBPT) provides accurate...
September 9, 2021
Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid 4 He nanodroplets
M. Pi, J. M. Escartín, F. Ancilotto, and M. Barranco
September 9, 2021
Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid 4 He nanodroplets
Within density functional theory, we have studied the interplay between vortex arrays and capillary...
September 1, 2021
Boosted Solar Light Absorbance in PdS 2 /PtS 2 Vertical Heterostructures for Ultrathin Photovoltaic Devices
Transition-metal dichalcogenides (TMDs) represent a class of materials whose archetypes, such as...
August 24, 2021
Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics
F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H...
August 24, 2021
Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics
Femtosecond light-induced phase transitions between different macroscopic orders provide the...
August 20, 2021
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
D. Sangalli
August 20, 2021
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
The author presents a fully ab initio scheme to model transient spectroscopy signals in the...
August 19, 2021
Common workflows for computing material properties with various quantum engines
Read more on this new MaX paper here: https://nccr-marvel.ch/highlights/2021-08-common-workflows
August 19, 2021
Common workflows for computing material properties using different quantum engines
The prediction of material properties based on density-functional theory has become routinely...
August 13, 2021
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with...
August 12, 2021
OPTIMADE API enables seamless access and interoperability across materials databases
Read more on this new MaX paper here https://nccr-marvel.ch/highlights/2021-07-optimade
August 12, 2021
OPTIMADE, an API for exchanging materials data
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal...
August 11, 2021
MaX paper on Shear and breathing modes of layered materials
Low-frequency vibrations in layered materials involve rigid motions of the layers relative to each...
August 9, 2021
Shear and Breathing Modes of Layered Materials
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal...
August 3, 2021
Invariance principles in the theory and computation of transport coefficients
F. Grasselli and S. Baroni
August 3, 2021
Invariance principles in the theory and computation of transport coefficients
In this work, the authors elaborate on two recently discovered invariance principles, according to...
July 19, 2021
MaX codes: webinars, links, facts and figures - Booklet
Last year MaX Centre of Excellence organized a series of 7 webinars on the flagship codes (Quantum...