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A simple methodology is suggested for the efficient calculation of certain central potentials having singularities. The generalized pseudospectral method used in this work facilitates {\em nonuniform} and optimal spatial discretization.…
Potential energy surfaces are calculated by using the most advanced asymmetric two-center shell model allowing to obtain shell and pairing corrections which are added to the Yukawa-plus-exponential model deformation energy. Shell effects…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
The excess free energy of a molecular cluster is a key quantity in models of the nucleation of droplets from a metastable vapour phase; it is often viewed as the free energy arising from the presence of an interface between the two phases.…
For a better understanding of the dynamics of exotic nuclei it is of crucial importance to develop a practical microscopic theory easy to be applied to a wide range of masses. Theoretically the basic task consists in formulating an easy…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
We investigate asymmetric nuclear matter with two- and three-nucleon interactions based on chiral effective field theory, where three-body forces are fit only to light nuclei. Focusing on neutron-rich matter, we calculate the energy for…
We performed first principles density functional calculations and simulations of magic-size neutral NaCl nanocubes, and computed the the extraction of a Na neutral corner atom after donating an electron. The atomic structure of the…
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the used method, such as energy size extensivity and the…
Recently, the fabrication of CdSe nanoplatelets became an important research topic. Nanoplatelets are often described as having a similar electronic structure as 2D dimensional quantum wells and are promoted as colloidal quantum wells with…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principles calculations, but the scheme to accurately and reliably…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
Four kinds of magic-size CdS clusters and two different regular CdS quantum dots have been studied by x-ray total scattering technique and pair distribution function method. Results for the regular CdS quantum dots could be modelled as a…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
We investigate two examples of node-based cluster summation rules that have been proposed for the quasicontinuum method: a force-based approach (Knap & Ortiz, J. Mech. Phys. Solids 49, 2001), and an energy-based approach which is a…