Related papers: Effective potentials for 6-coordinated Boron: a st…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
A complete set of dimension-6 effective contact interactions involving Higgs, gauge bosons and quarks is studied. Limits on the coefficients of these new operators are obtained from the experimental values of the $Z$ and $W$ gauge bosons…
The effective potential is computed for two boson systems in one trap as a function of their two individual hyperadii and the distance between their centers. Zero-range interactions are used and only relative s-states are included.…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
We perform a precision study of radii in Boron isotopes for multiple realistic interactions from chiral effective field theory. We obtain predictions of radii with combined many-body and interaction uncertainty quantification from ab initio…
A general method to find an effective potential of interaction between far separated 2D and 3D solitons is elaborated, including the case of 2D vortex solitons. The method is based on explicit calculation of the overlapping term in the full…
We demonstrate that the model of zero-range potentials can be successfully employed for the description of attached electrons in atomic and molecular anions, for example, negatively charged carbon clusters. To illustrate the capability of…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
We optimize $\Delta$-full nuclear interactions from chiral effective field theory. The low-energy constants of the contact potentials are constrained by two-body scattering phase shifts, and by properties of bound-state of $A=2$ to $4$…
Elementary semiconductors are rare and attractive, especially for low-dimensional materials. Unfortunately, most of boron nanostructures were found to be metallic, despite of their typical semiconducting bulk structure. Herein, we propose a…
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…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
Modern effective-theory techniques are applied to the nuclear many-body problem. A novel approach is proposed for the renormalization of operators in a manner consistent with the construction of the effective potential. To test this…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
The Contractor Renormalization (CORE) method is applied in combination with modern effective-theory techniques to the nuclear many-body problem. A one-dimensional--yet ``realistic''--nucleon-nucleon potential is introduced to test these…
We calculate properties of A=6 system using the accurate charge-dependent nucleon-nucleon (NN) potential at fourth order of chiral perturbation theory. By application of the ab initio no-core shell model (NCSM) and a variational calculation…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…