Related papers: Modeling Compact Boron Clusters with the Next Gene…
We study boron, carbon, nitrogen and oxygen isotopes with a newly constructed shell-model Hamiltonian developed from monopole-based-universal interaction ($V_{MU}$). The present Hamiltonian can reproduce well the ground-state energies,…
A reliable semi-empirical Hamiltonian for materials simulations must allow electron screening and charge redistribution effects. Using the framework of linear combination of atomic orbitals (LCAO), a self-consistent and…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
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…
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…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we present a general technique which can…
We give a new reduction of a general diatomic molecular Hamiltonian, without modifying it near the collision set of nuclei. The resulting effective Hamiltonian is the sum of a smooth semiclassical pseudodifferential operator (the…
We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation…
The magnetic interaction of a pair of bound magnetic polarons (BMP) in diluted magnetic semiconductors (DMS) is analyzed via a generalized Hubbard-type Hamiltonian for two carriers in the presence of effective magnetic fields arising from…
A method of deriving the Hamiltonian of the interacting boson model, that is based on the microscopic framework of the nuclear energy density functional, is presented. The constrained self-consistent mean-field calculation with a given…
We aim to study the properties of nuclei in the south region of $^{208}$Pb systematically, including the binding and excitation energies and electromagnetic properties, in order to predict unknown properties of these nuclei, such as…
We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…
We have built an ab-initio LDA energy database with over 60 hypothetical extended structures of pure Boron, in each of which the coordination environment of each atom is equivalent. Focusing on eleven 6-coordinated structures, which are…
We study the low-lying energy clustering patterns of quantum antiferromagnets with p sublattices (in particular p=4). We treat each sublattice as a large spin, and using second-order degenerate perturbation theory, we derive the effective…