Related papers: The relationship between structure and excited-sta…
Plasmons and polar phonons are elementary electrodynamic excitations of matter. In 2d and at long wavelengths, they couple to light and act as the system polaritons. They also dictate the scattering of charged carriers. Van der Waals…
We address the problem of a single "spin-down" impurity atom interacting attractively with a spin-up Fermi gas in two dimensions (2D). We consider the case where the mass of the impurity is greater than or equal to the mass of a spin-up…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Eigenvector continuation (EC) has recently attracted a lot attention in nuclear structure and reactions as a variational resummation tool for many-body expansions. While previous applications focused on ground-state energies, excited states…
Within a rigid-band correlated electron model for oligomers of poly-(paraphenylene) (PPP) and poly-(paraphenylenevinylene) (PPV), we show that there exist two fundamentally different classes of two-photon A$_g$ states in these systems to…
High-precision molecular experiments testing the Standard Model of particle physics require an accurate understanding of the molecular structure at the hyperfine level, both for the control of the molecules and for the interpretation of the…
We study electromagnetic transitions of excited baryons in a deformed oscillator quark model, where baryon excited states are described as rotational bands of deformed intrinsic states. We describe all necessary tools to compute transition…
A detailed study of poly-[Ni(Salen)] polymer in its oxidized (Ox) and reduced (Red) states was conducted using X-ray photoelectron (XPS) and ultraviolet photoemission (UV PES) spectroscopy, near-edge X-ray absorption fine structure (NEXAFS)…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…
The Embedded-Atom Model (EAM) provides a phenomenological description of atomic arrangements in metallic systems. It consists of a configurational energy depending on atomic positions and featuring the interplay of two-body atomic…
The optoelectronic properties of amorphous conjugated polymers are sensitive to conformational disorder and spectroscopy provides the means for structural characterization of the fragments of the chain which interact with light -…
We study a few Fermi atoms interacting through attractive contact forces in a one-dimensional trap by means of numerical exact diagonalization. From the combined analysis of energies and wave functions of correlated ground and excited…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
We consider the ground state of a single "spin-down" impurity atom interacting attractively with a "spin-up" atomic Fermi gas. By constructing variational wave functions for polarons, molecules and trimers, we perform a detailed study of…
Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferred from potassium atoms to the LUMO of pristine picene, the…
Ultracold atomic physics offers myriad possibilities to study strongly correlated many-body systems in lower dimensions. Typically, only ground state phases are accessible. Using a tunable quantum gas of bosonic cesium atoms, we realize and…
First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building blocks of quantitative descriptions of the electronic…
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…