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Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
In a recent paper, Mohan et al. [Can. J. Phys. {\bf 95} (2017) 173] have reported results for collision strengths ($\Omega$) and effective collision strengths ($\Upsilon$) for transitions from the ground to higher 51 excited levels of…
Muon capture on nuclei is one of the most promising probes of the nuclear electroweak current driving the yet-hypothetical neutrinoless double-beta ($0\nu\beta\beta$) decay. Both processes involve vector and axial-vector currents at finite…
Nuclear energy density functional theory (DFT) provides a microscopic approach to describing nuclear masses. By incorporating pairing correlations and deformation within DFT, nuclear masses can be predicted with sub-MeV accuracy. A crucial…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…
The nuclear recoil effect, known also as the mass shift, is one of theoretical contributions to the energy levels in muonic atoms. Accurate theoretical predictions are therefore needed for extracting e.g. the nuclear charge radii from…
The new challenges posed by the need of finding strong rare-earth free magnets demand methods that can predict magnetization and magnetocrystalline anisotropy energy (MAE). We argue that correlated electron effects, which are normally…
A spin-fermion model that captures the charge-transfer properties of Cu-based high critical temperature superconductors is introduced and studied via Monte Carlo simulations. The strong Coulomb repulsion among $d$-electrons in the Cu…
We present a quantum theory of a magneto-optical trap (MOT) from first principles based on the quantum kinetic equation for the atomic density matrix with taking into account the recoil effects caused by the interaction of atoms with the…
Quantum phase transitions in metals are often accompanied by violations of Fermi liquid behavior in the quantum critical regime. Particularly fascinating are transitions beyond the Landau-Ginzburg-Wilson concept of a local order parameter.…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT)…
Resonant formation of the muonic molecule dt-mu in t-mu atom collision with condensed H/D/T targets is considered. A specific resonance correlation function, which is a generalization of the Van Hove single-particle correlation function, is…
Muon catalyzed fusion ($\mu$CF) has recently regained considerable research interest owing to several new developments and applications. In this regard, we have performed a comprehensive study of the most important fusion reaction, namely…
We have revisited the MOBH35 (Metal-Organic Barrier Heights, 35 reactions) benchmark [Iron, M. A.; Janes, T. J. Phys. Chem. A 2019, 123 (17), 3761-3781; ibid. 2019, 123, 6379-6380] for realistic organometallic catalytic reactions, using…
{\it Ab initio} quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb de-excitation at collisions of excited $\mu^- p$ and $\mu^- d$ atoms with hydrogen…
In the framework of the one boson exchange model, we have calculated the effective potentials between two heavy mesons $B \bar{B}^{*}$ and $D \bar{D}^{*}$ from the t- and u-channel $\pi$, $\eta$, $\rho$, $\omega$ and $\sigma$ meson exchange…
The emergence of oxygenic photosynthesis was a major event in Earth's evolutionary history and was facilitated by chlorophylls (a major category of photopigments). The accurate modelling of photopigments is important to understand the…
In the framework of Density Functional Theory with Strongly Correlated Electrons we consider the so called bond dissociating limit for the energy of an aggregate of atoms. We show that the multi-marginals optimal transport cost with…