Related papers: Quantitative Predictions of Photoelectron Spectra …
Quantum dot heterostructures with excellent low-noise properties became possible with high purity materials recently. We present a study on molecular beam epitaxy grown quantum wells and quantum dots with a contaminated aluminum evaporation…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
The angle-resolved photoemission spectroscopy, ARPES, is able to measure both the spectra and spectral weights of the quasiparticles in solids. Although it is common to interpret the band structure obtained within the…
We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy (ARPES), we probe the spatial structure of the highest…
High-harmonic generation by a highly non-linear interaction of infrared laser fields with matter allows for the generation of attosecond pulses in the XUV spectral regime. This process, well established for atoms, has been recently extended…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances in experimental techniques, developing a comprehensive and…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based Frozen Density Embedding (FDE) methods.…
Atomically-resolved Z-contrast and strain mappings are used to extract a model of the composition of an InGaAs/InAlAs asymmetric coupled quantum-well structure grown on InP using metal-organic vapor phase epitaxy. The model accounts for…
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We combine different wavelengths from an intense high-order harmonics source with variable delay at the focus of a split-mirror interferometer to conduct pump-probe experiments on gas-phase molecules. We report measurements of the time…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum…
Amphiphilic peptide conjugation affords a significant increase in sensitivity with protein quantification by electrospray-ionization mass spectrometry. This has been demonstrated here for human growth hormone in serum using…
The static and dynamic properties of many-body quantum systems are often well described by collective excitations, known as quasiparticles. Engineered quantum systems offer the opportunity to study such emergent phenomena in a precisely…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…