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Parameter-Free Hybridlike Functional Based on an Extended Hubbard Model: DFT Plus U Plus V
(American Physical Society, 2020-10-13)
In this paper, we propose an energy functional at the level of DFT U + V that allows us to compute self-consistently the values of the onsite interaction, Hubbard U and Hund J, as well as the intersite interaction V. This ...
High Harmonics and Isolated Attosecond Pulses from MgO
(American Physical Society, 2021-01-08)
On the basis of real-time ab initio calculations, we study the nonperturbative interaction of two-color laser pulses with MgO crystal in the strong-field regime to generate isolated attosecond pulses from high-harmonic ...
Survival of Floquet-Bloch States in the Presence of Scattering
(American Chemical Society, 2021-06-23)
Floquet theory has spawned many exciting possibilities for electronic structure control with light, with enormous potential for future applications. The experimental demonstration in solids, however, remains largely ...
Realization of nearly dispersionless bands with strong orbital anisotropy from destructive interference in twisted bilayer MoS2
(Nature Research, 2021-09)
[EN]Recently, the twist angle between adjacent sheets of stacked van der Waals materials emerged as a new knob to engineer correlated states of matter in two-dimensional heterostructures in a controlled manner, giving rise ...
Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
(ACS Publications, 2021-04-01)
We show how linear vibronic spectra in molecular systems can be simulated efficiently using first-principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate ...
High-Harmonic Generation from Spin-Polarised Defects in Solids
(Nature, 2020-01-31)
The generation of high-order harmonics in gases enabled to probe the attosecond electron dynamics in atoms and molecules with unprecedented resolution. Extending these techniques to solids, which were originally developed ...
Giant Exciton Mott Density in Anatase TiO2
(American Physical Society, 2020-09-10)
Elucidating the carrier density at which strongly bound excitons dissociate into a plasma of uncorrelated electron-hole pairs is a central topic in the many-body physics of semiconductors. However, there is a lack of ...
How Circular Dichroism in Time and Angle-Resolved Photoemission Can Be Used to Spectroscopically Detect Transient Topological States in Graphene
(American Physical Society, 2020-10-19)
Pumping graphene with circularly polarized light is the archetype of light-tailoring topological bands. Realizing the induced Floquet-Chern-insulator state and demonstrating clear experimental evidence for its topological ...
Time-Dependent Magnons from First Principles
(American Chemical Society, 2020-02)
We propose an efficient and non-perturbative scheme to compute magnetic excitations for extended systems employing the framework of time dependent density functional theory. Within our approach, we drive the system out of ...
One-dimensional flat bands in twisted bilayer germanium selenide
(Nature Publishing, 2020-02-28)
Experimental advances in the fabrication and characterization of few-layer materials stacked at a relative twist of small angle have recently shown the emergence of flat energy bands. As a consequence electron interactions ...