Related papers: Effective potentials for 6-coordinated Boron: stru…

Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…

Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…

This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…

In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…

We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…

Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…

For suitable kernels on a locally compact space $X$, we develop a theory of inner balayage of quite general Radon measures $\omega$ (not necessarily of finite energy) to arbitrary $A\subset X$. In the case where $A$ is Borel, this theory…

We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…

The value of the $b$-baryon polarization can be extracted from inclusive data at LEP with better than 10\% precision based on current statistics. We present a new variable by which to measure the polarization, which is the ratio of the…

The icosahedra boron chain and three icosahedra sheets (with {\alpha}, {\delta}4, and {\delta}6 symmetries), constructed by the icosahedra B12, have been obtained as new members of boron family using a highly efficient molecular dynamics…

Most nuclear structure calculations, even for full configuration interaction approaches, are performed within truncated model spaces. These require consistent transformations of the Hamiltonian and operators to account for the missing…

We have performed shell-model calculations for the N=126 isotones 210Po, 211At, and 212Rn using a realistic effective interaction derived from the Bonn A nucleon-nucleon potential by means of a G-matrix folded-diagram method. The calculted…

We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…

The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…

We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…

Full potential spin-polarized self-consistent electronic structure calculation s have been performed on LaB$_{6}$, EuB$_{6}$ and YbB$_{6}$ using Linear Muffin- Tin Orbital Method. The electronic structure of EuB$_{6}$ shows a small overlap…

For zero energy, $E=0$, we derive exact, classical solutions for {\em all} power-law potentials, $V(r)=-\gamma/r^\nu$, with $\gamma>0$ and $-\infty <\nu<\infty$. When the angular momentum is non-zero, these solutions lead to the orbits…

The one-dimensional optical polaron is treated on the basis of the perturbation theory in the weak coupling limit. A special matrix diagrammatic technique is developed. It is shown how to evaluate all terms of the perturbation theory for…

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Non-centrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose…

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…