Related papers: Effective potentials for 6-coordinated Boron: a st…
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…
Using density functional theory (DFT) and quantum Monte Carlo (QMC) calculations we show that the B12Hn and B12Fn (n = 0-4) quasi-planar structures are energetically more favorable than the corresponding icosahedral clusters. Moreover, we…
We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…
We study universal bosonic few-body systems within the framework of effective field theory at leading order (LO). We calculate binding energies of systems of up to six particles and the atom-dimer scattering length. Convergence to the limit…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\alpha}-B6O) that can be described as an oxygen-intercalated structure of {\alpha}-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two…
We discuss electroweak precision constraints on dimension-6 operators in the effective theory beyond the standard model. We identify the combinations of these operators that are constrained by the pole observables (the W and Z masses and…
Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In…
We probe the dimension-six operators contributing to Higgs production in association with a $Z$ boson at the future high-luminosity electron-positron colliders. Potential constraints on dimension-six operators in the Higgs sector are…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…
Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to…
In this paper, we use the charged-current Higgs boson production process at future electron-proton colliders, $e^-p \to H j \nu_e$, with the subsequent decay of the Higgs boson into a $b\bar{b}$ pair, to probe the Standard Model effective…
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified…
We study a system of $A$ identical interacting bosons trapped by an external field by solving ab initio the many-body Schroedinger equation. A complete solution by using, for example, the traditional hyperspherical harmonics (HH) basis…
Theoretical studies of self-assembly processes and condensed phases in colloidal systems are often based on effective inter-particle potentials. Here we show that developing an effective potential for particles interacting with a limited…
We report an approach to obtain effective pair potentials which describe the structure of two-dimensional systems of active Brownian particles. The pair potential is found by an inverse method, which matches the radial distribution function…