75 citations · 245 across the 10 of their papers we have counts for
24 papers
Twist-angle engineering of excitonic quantum interference and optical nonlinearities in stacked 2D semiconductors
Kai-Qiang Lin, Paulo E. Faria Junior, Jonas M. Bauer +6
Twist-engineering of the electronic structure of van-der-Waals layered materials relies predominantly on band hybridization between layers. Band-edge states in transition-metal-dic…
Topological phonons in oxide perovskites controlled by light
Bo Peng, Yuchen Hu, Shuichi Murakami +2
Perovskite oxides exhibit a rich variety of structural phases hosting different physical phenomena that generate multiple technological applications. We find that topological phono…
Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: a mode-resolved picture and the effect of molecular size
Timothy J. H. Hele, Bartomeu Monserrat, Antonios M. Alvertis
The energies of molecular excited states arise as solutions to the electronic Schrödinger equation and are often compared to experiment. At the same time, nuclear quantum motion is…
Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
Can P. Koçer, Kristjan Haule, G. Lucian Pascut +1
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a meth…
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
First principles modeling of exciton-polaritons in polydiacetylene chains
Antonios M. Alvertis, Raj Pandya, Claudio Quarti +7
Exciton-polaritons in organic materials are hybrid states that result from the strong interaction of photons and the bound excitons that these materials host. Organic polaritons ho…