Related papers: Extremely long C-C bonds predicted beyond 2.0 \r{A…
Deformed states in $^{40}$Ca are investigated with a method of antisymmetrized molecular dynamics. Above the spherical ground state, rotational bands arise from a normal deformation and a superdeformation as well as an oblate deformation.…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
Using a non-selective broadband detection scheme we discovered an efficient mechanism of formation of ultracold Cs$_2$ molecules in deeply bound levels ($v=1-9$) of their electronic ground state X$^1 \Sigma_g^+$. They are formed by a…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
Superconductivity was found for a rhenium boride Re3B at Tc=4.7 K and for ReB2 with Tc in the range from 4.5 to 6.3 K depending on the boron concentrations. Both compounds have the structure different from that of the simple layered…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…
Since the discovery of high-temperature superconductivity (SC) in quasi-two-dimensional copper oxides, a few layered compounds, which bear similarities to the cuprates, have also been found to host unconventional SC. Our recent observation…
Doubly charged molecular cations often carry signatures of electronic correlation and electron-nuclear entanglement present in the parent cation. Here, we produce ethylene dications using a combination of an extreme ultraviolet pump and…
A simple theory is proposed for the dispersive molecular binding of unusually high magnitude due to an enhanced polarizability. Two alternative ways have so far been considered in the literature leading to the polarizability enhancement:…
Understanding the material parameters that control the superconducting transition temperature $T_c$ is a problem of fundamental importance. In many novel superconductors, phase fluctuations determine $T_c$, rather than the collapse of the…
We present a comprehensive physical and chemical study of the fragmentation and star formation activity towards the massive clump AGAL G338.9188+0.5494 harbouring the extended green object EGO 338.92+0.55(b). The presence of an EGO embedded…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
Using the atomic force microscope based break junction approach, applicable to metal point contacts and single molecule junctions, measurements can be repeated thousands of times resulting in rich data sets characterizing the properties of…
The energy-energy correlation function of the two-dimensional Ising model with weakly fluctuating random bonds is evaluated in the large scale limit. Two correlation lengths exist in contrast to one correlation length in the pure 2D Ising…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
We identify here possible occurrence of large deformations in the neutron- and proton-rich regions of the nuclear chart from extensive predictions of the values of the reduced quadrupole transition probability B-E2 for the transition from…
There exists a $C^2$-open and $C^1$-dense subset of vector fields exhibiting singular-hyperbolic attracting sets (with codimension-two stable bundle), in any $d$-dimensional compact manifold ($d\ge3$), which mix exponentiallu with respect…
We investigate the construction of approximated exchange-correlation functionals by interpolating locally along the adiabatic connection between the weak- and the strong-coupling regimes, focussing on the effect of using approximate…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…