Related papers: Simulating Vibronic Spectra without Born-Oppenheim…
We present a simple physically motivated picture for the mildly non-linear regime of structure formation, which captures the effects of the bulk flows. We apply this picture to develop a method to significantly reduce the sample variance in…
We propose a scheme for the quantum simulation of sub-Ohmic spin--boson models by color centers in free-standing hexagonal boron nitride (h-BN) membranes. The electronic spin of a color center that couples to the membrane vibrational…
Coherent multidimensional spectroscopy enables detailed investigations of vibronic effects in molecular and solid-state systems. We present explicit analytical expressions for multidimensional nonlinear response functions in the presence of…
Inspired by recent visible pump - infrared probe spectra reported for molecular catalysts adsorbed to quantum dots, we introduce a theory of non-equilibrium vibronic Fano resonances arising from the interference of quantum dot excited-state…
Metallic nanoparticles (NPs) support localized surface plasmon resonances (LSPRs), which enable to concentrate sunlight at the active layer of solar cells. However, full-wave modeling of the plasmonic solar cells faces great challenges in…
We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors and metals. We show that this can be achieved within time-dependent…
Spectrally-tailored interactions of light with material interfaces offer many exciting applications in sensing, photo-detection, and optical energy conversion. In particular, complete suppression of light reflectance at select frequencies…
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…
We have recently seen the first plausible claims for quantum advantage using sampling problems such as random circuit sampling and Gaussian boson sampling. The obvious next step is to channel the potential quantum advantage to solving…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
Recently, we have theoretically proposed and experimentally demonstrated an exact and efficient quantum simulation of photosynthetic light harvesting in nuclear magnetic resonance (NMR), cf. B. X. Wang, \textit{et al.} npj Quantum…
Recently it has been shown that precise dose control and an increase in the overall acquisition speed of atomic resolution scanning transmission electron microscope (STEM) images can be achieved by acquiring only a small fraction of the…
In recent years, interesting materials have emerged which are only available as micron-scale flakes, and whose novel physics might be better understood through broadband microwave spectroscopy; examples include twisted bilayer graphene [1],…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We have carried out axisymmetric numerical simulations of a spatially developing hypersonic boundary layer over a sharp 7$^{\circ{}}$-half-angle cone at $M_\infty=7.5$ inspired by the experimental investigations by Wagner (2015).…
Metasurface based super absorbers exhibit near unity absorbance. While the absorption peak can be tuned by the geometry/size of the sub-wavelength resonator, broadband absorption can be obtained by placing multiple resonators of various…
Molecular vibroic spectroscopy, where the transitions involve non-trivial Bosonic correlation due to the Duschinsky Rotation, is strongly believed to be in a similar complexity class as Boson Sampling. At finite temperature, the problem is…
While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscopy remains a fundamental challenge. We derive a Gaussian…
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and…
Quantum spectroscopy seeks to probe chemical systems using nonclassical light, which has properties that are qualitatively and quantitatively different than conventional light sources. One promising technique uses intensity-correlated twin…