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Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
Layered cobaltates embody novel realizations of correlated quantum matter on a spin-1/2 triangular lattice. We report a high-resolution systematic photoemission study of the insulating cobaltates (Na1/2CoO2 and K1/2CoO2). Observation of…
Scaling-up optical quantum technologies requires to combine highly efficient multi-photon sources and integrated waveguide components. Here, we interface these scalable platforms: a quantum dot based multi-photon source and a reconfigurable…
We present a machine learning (ML) framework that predicts $G_0W_0$ quasiparticle energies across molecular dynamics (MD) trajectories with high accuracy and efficiency. Using only DFT-derived mean-field eigenvalues and exchange-correlation…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
We present a semianalytical method for designing meta-atoms in multilayered metasurfaces (MSs), relying on a rigorous model developed for multielement metagratings. Notably, this model properly accounts for near-field coupling effects,…
The combination of photonic integrated circuits and free-space meta-optics has the ability to unclasp technological knots that require advanced light manipulation due their conjoined ability to guide and shape electromagnetic waves. The…
The quasiparticle concept is an important tool for the description of many-body systems. We study the quasiparticle properties for dilute Fermi systems with short-ranged, repulsive interactions using effective field theory. We calculate the…
We propose an efficient light-matter interface at optical frequencies between a single photon and a superconducting qubit. The desired interface is based on a hybrid architecture composed of an organic molecule embedded inside an optical…
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…
Beginning in abstract space and dislodging the representational form paves a way to formulate a version of a quantum physical measurement scheme. With materiality playing sustainment roles with respect to q-states, these latter control…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
The key features of density-functional theory (DFT) within a minimalistic implementation of quantum electrodynamics are demonstrated, thus allowing to study elementary properties of quantum-electrodynamical density-functional theory…
Quantitative phase imaging (QPI) quantifies the sample-specific optical-phase-delay enabling objective studies of optically-transparent specimens such as biological samples, but lacks chemical sensitivity limiting its application to…
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using…
Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…