相关论文: Crossover between ionic/covalent and pure ionic bo…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic…
In titration experiments with NaOH we have determined the full phase diagram of charged colloidal spheres in dependence on the particle density n, the particle effective charge Zeff and the concentration of screening electrolyte c using…
Fusion enhancement for neutron-rich isotopes of oxygen on carbon nuclei was probed. To measure the fusion cross-section a $^{20}$O beam accelerated to E$_{lab}$/A=2.7 MeV bombarded the active-target detector MuSIC@Indiana with a fill gas of…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
The proton radius puzzle, i.e. the large discrepancy in the extraction of the proton charge radius between regular and muonic hydrogen, challenges our understanding of the structure of the proton. It can also be an indication of a new force…
Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…
We present results on two-particle angular correlations in proton-proton collisions at center of mass energies of 200 and 410 GeV. The PHOBOS experiment at the Relativistic Heavy Ion Collider has a uniquely large coverage for charged…
Collision cross sections and rate constants between two ground- state oxygen molecules are investigated theoretically at translational energies below $\sim 1$K and in zero magnetic field. We present calculations for elastic and spin-…
We have employed the relativistic coupled cluster theory to calculate the magnetic dipole and electric quadrupole hyperfine constants for the ground and low lying excited states of singly ionized magnesium. Comparison with experimental and…
We extend to charge and bond operators the transformation that maps the ionic Hubbard model at half filling onto an effective spin Hamiltonian. Using these operators we calculate the amplitude of the charge density wave in different…
Using different types of proximity potentials, we have examined the trend of variations of barrier characteristics (barrier height and its position) as well as fusion cross sections for 50 isotopic systems including various collisions of C,…
We present high accuracy relativistic coupled cluster calculations of the first and second ionisation potentials and the electron affinity of the heaviest element in the Periodic Table, Og. The results were extrapolated to the basis set…
Polarization-resolved optical spectra of magnesia-supported gold clusters Au$_N$/MgO (N=1,2,4,8), bound at a surface color center $F_s$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical…
MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free…
Modeling charge transfer well can require treating post-excitation orbital relaxations and handling medium to large molecules in realistic environments. By combining a state-specific correlation treatment with such orbital relaxations,…
Ionization rates and Stark shifts of H$_2$, CO, O$_2$, H$_2$O, and CH$_4$ in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with complex-scaled exponent.…
In a counter-ion only charged fluid, Coulomb coupling is quantified by a single dimensionless parameter. Yet, the theoretical treatment of moderately to strongly coupled charged fluids is a difficult task, central to the understanding of a…
We present a theory of effective electrostatic interactions in polydisperse suspensions of charged macroions, generalizing to mixtures a theory previously developed for monodisperse suspensions. Combining linear response theory with a…