Related papers: Transferable Potential Function for Flexible H$_2$…
The single-ion anisotropy and magnetic interactions in spin-ice systems give rise to unusual non-collinear spin textures, such as Pauling states and magnetic monopoles. The effective spin correlation strength ($J_{eff}$) determines the…
We analyze the many-particle correlations that affect the optical properties of two-dimensional semiconductors. These correlations manifest themselves through the specific optical resonances such as excitons, trions, etc. Starting from the…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
Exotic spin-multipolar ordering in spin transition metal insulators has so far eluded unambiguous experimental observation. A less studied, but perhaps more feasible fingerprint of multipole character emerges in the excitation spectrum in…
In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field…
Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real $V^H$ and imaginary $W^H$ parts of the potential which reproduces the…
Temperature and angular momentum dependence of the quadrupole deformation is studied in the middle of the sd-shell for 28Si and 27Si isotopes using the spherical shell model approach. The shell model calculations have been performed using…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
The interaction potential of a two-dimensional system of excitons with spatially separated electron-hole layers is considered in the strong magnetic field limit. The excitons are assumed to have free dynamics in the $x$-$y$ plane, while…
In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
We propose a physically transparent analytic model of astrophysical S-factors as a function of a center-of-mass energy E of colliding nuclei (below and above the Coulomb barrier) for non-resonant fusion reactions. For any given reaction,…
The strength functions of quadrupole modes in the unstable oxygen isotopes 22O and 24O are calculated using an extended version of the time-dependent Hartree-Fock theory known as the time-dependent density-matrix theory (TDDM). It is found…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
The form factor of the electromagnetic excitation of $^{12}$C to its 2$^+_1$ state was measured at extremely low momentum transfers in an electron scattering experiment at the S-DALINAC. A combined analysis with the world form factor data…
The conformation of molecules on surfaces is decisive for their functionality. For the case of the endofullerene paramagnet Sc2TbN@C80 the conformation is linked to an electric and a magnetic dipole moment. Therefore a workfunction change…
Magnetocaloric effect (MCE) was investigated in the single crystal of CsGd(MoO$_4$)$_2$ in the temperature range from 2 to 30 K and fields up to 5 T applied along the easy and hard magnetic axis. The analysis of specific heat and…
We study the collective electronic excitations in metallic single- and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
We study the origin of the cooperative nature of spin crossover (SC) between low spin (LS) and high spin (HS) states from the view point of elastic interactions among molecules. As the size of each molecule changes depending on its spin…