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Light−Matter Response in Nonrelativistic Quantum Electrodynamics
(American Chemical Society, 2019-11)
We derive the full linear-response theory for nonrelativistic quantum electrodynamics in the long wavelength limit and provide a practical framework to solve the resulting equations by using quantum-electrodynamical ...
Multiflat Bands and Strong Correlations in Twisted Bilayer BoronNitride: Doping-Induced Correlated Insulator and Superconductor
(American Chemical Society, 2019-08)
Two-dimensional materials, obtained by van der Waals stacking of layers, are fascinating objects of contemporary condensed matter research, exhibiting a variety of new physics. Inspired by the breakthroughs of twisted ...
Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
(Nature Publishing Group, 2013-09)
Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received a lot of attention as a substrate to grow ...
Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers
(IOP Publishing, 2013-04)
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of trans-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron ...
Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution
(IOP Publishing, 2010-08-31)
We prove that for a combined system of classical and quantum particles, it is possible to describe a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the ...
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 ...