Related papers: Energy-based Structure Prediction for d(Al70Co20Ni…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
We derive exact results for the fluctuations in energy produced by microscopic disorder in near-crystalline athermal systems. Our formalism captures the heterogeneity in the elastic energy of polydispersed soft disks in energy-minimized…
Growth and structures of crystals in the model of Al obtained in results of isothermal annealing after quick cooling to certain temperatures are studied by the method of molecular dynamics applying the known potential of EAM type. The…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
We establish a physically meaningful representation of a quantum energy density for use in Quantum Monte Carlo calculations. The energy density operator, defined in terms of Hamiltonian components and density operators, returns the correct…
The average deflection angle of the tracked muons in the muon scattering tomography exponentially declines in function of the initial kinetic energy, the angular dependence of which provides an opportunity to set out a binary relation…
The deformation barriers standing in the quasi-molecular shape path have been determined in the actinide region within a macroscopic-microscopic energy derived from a generalized liquid drop model, the algebraic droplet model shell…
A configuration space method is developed for binding energy calculations of the lowest energy exciton complexes (trion, biexciton) in spatially confined quasi-1D semiconductor nanostructures such as nanowires and nanotubes. Quite…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
The ground state configurations and the \lq{}\lq{}normal\rq{}\rq{} mode spectra of a $quasi$-one-dimensional (Q1D) binary system of charged particles interacting through a screened Coulomb potential are presented. The minimum energy…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
I study classes of generalized Frenkel-Kontorova models whose potentials are given by almost-periodic functions which are closely related to aperiodic Delone sets of finite local complexity. Since such Delone sets serve as good models for…
Quasicrystals can be considered, from the point of view of their electronic properties, as being intermediate between metals and insulators. For example, experiments show that quasicrystalline alloys such as AlCuFe or AlPdMn have…
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…
We propose a descriptor for molecular electronic structure that is based solely on the one- and two-electron integrals but is translationally, rotationally, and unitarily invariant. Then, directly exploiting size consistency, we train and…
We have investigated the lowest-energy structures and electronic properties of the Au$_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au$_n$ clusters adopt planar structures up to…