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The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
Analytical formulae for de Haas-van Alphen (dHvA) oscillations in linear chain of coupled two-dimensional (2D) orbits (Pippard's model) are derived systematically taking into account the chemical potential oscillations in magnetic field.…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
Elemental abundances of carbon, nitrogen, oxygen, magnesium, aluminum, and silicon are presented for a sample of twelve rapidly rotating OB star (v sin i > 60 km s^-1) members of the Cep OB2, Cyg OB3 and Cyg OB7 associations. The abundances…
The paper presents a new approach to the determination of standard spin-orbit coupling parameters, such as the SOC constant a_SO and the Lande parameter g, by using peculiarities of UHF results for open-shell systems. The approach is…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
We present a study for a sample of galaxies with active nuclei to characterize the main type of PAH molecules present in these objects and the local physical conditions of their irradiating sources, as well as the characteristics of the…
The generation of harmonics by atoms or ions in a two-color, coplanar field configuration with commensurate frequencies is investigated through both, an analytical calculation based on the Lewenstein model and the numerical ab initio…
In the earlier unitary-model-operator approach (UMOA), one-body correlations have been taken into account approximately by the diagonalization of unitary-transformed Hamiltonians in the $0p0h$ and $1p1h$ space. With this prescription, the…
High-order harmonic generation is a powerful and sensitive tool for probing atomic and molecular structures, combining in the same measurement an unprecedented attosecond temporal resolution with a high spatial resolution, of the order of…
Using the frequency-domain theory, the high-order above threshold ionization (HATI) of a molecule is treated as a two-step transition: an above threshold ionization (ATI) followed by a laser-assisted collision (LAC). It is found that the…
The differential cross sections for $\pi^- p \to \gamma n$ and $\pi^+ n \to \gamma p$ are computed up to $O(p^3)$ in heavy baryon chiral perturbation theory (HBChPT). The expressions at $O(p)$ and $O(p^2)$ have no free parameters. There are…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
We investigate an effective model Hamiltonian for organometallic complexes that are widely used in optoelectronic devices. The two most important parameters in the model are $J$, the effective exchange interaction between the $\pi$ and…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
We perform a systematic search for simple but viable lepton mixing patterns. Our main criterion is that the mixing matrix can be parameterized by three rotation angles, which are simple fractions of pi. These simple rotation angles possess…