D. Van Neck

In this work we have summarized the available ab initio data addressing the interaction of carbon with vacancy defects in bcc Fe and performed additional calculations to extend the available dataset. Using an ab initio based parameterization, we apply object kinetic
Monte Carlo (OKMC) simulations to model the process of isochronal annealing in bcc Fe doped with carbon to compare with experimental data. As a result of this work, we clarify that a binding energy of ~0.65 eV for a vacancy–carbon (V–C) pair fits the available experimental
data best. It is found that the V2–C complex is less stable than the V–C pair and its dissociation with activation energy of 0.55 + 0.49 eV also rationalizes a number of experimental data where the breakup of V–C complexes was assumed instead. From the summarized ab initio data, the subsequently obtained OKMC results and critical discussion, provided here, we suggest that the twofold interpretation of the V–C binding energy, which is believed to vary between 0.47 and 0.65 eV, depending on the ab initio approximation, should be removed. The stability and mobility of small and presumably immobile SIA clusters formed at stage II is also discussed in the view of experimental data.

The accuracy of the Faddeev random phase approximation (FRPA) method is tested by evaluating total and ionization energies in the basis-set limit. A set of light atoms up to Ar is considered. Comparisons are made with the results of coupled-cluster singles and doubles (CCSD), with third-order algebraic diagrammatic construction [ADC(3)], and with the experiment. It is seen that even for two-electron systems, He and Be(2+), the inclusion of RPA effects leads to satisfactory results, and therefore it does not overcorrelate the ground state. The FRPA becomes progressively better for larger atomic numbers, where it gives approximate to 5 mH more correlation energy, and it shifts ionization potentials by 2-10 mH with respect to the similar ADC(3) method. The ionization potentials from FRPA tend to reduce the discrepancies with the experiment.

This paper presents the problem of Molecular Beam Epitaxy and Reflection High-Energy Electron Diffraction with the help of a unified, modern MDA approach. Model-Driven Architecture (MDA) constitutes a modern and unusually efficient method of improving the process of generating software. It was created at the beginning of the twenty-first century by the Object Management Group as an element of Model-Driven Development, a highly promoted trend in software engineering. In MDA a viewpoint on a system is a technique for abstraction using a selected set of architectural concepts and structuring rules, in order to focus on particular concerns within a system. In MDA, system design begins with defining the problem domain. Next, at a highly abstract level independent of the system and programming platform a Platform-Independent Model (PIM) is constructed as well as a general system specification. This specification is created with the help of Unified Modeling Language. The real implementation of the system is performed through the transformation of PIM to Platform-Specific Model (PSM). The essence of Model-Driven Architecture is the replacement of the twentieth century approach to programming, calling that "everything is an object, to the modern "everything is a model". (C) 2011 Elsevier B.V. All rights reserved.

For the Hirshfeld-I atom in the molecule (AIM) model, associated single-atom energies and interaction energies at the Hartree–Fock level are efficiently determined in one-electron Hilbert space. In contrast to most other approaches, the energy terms are fully consistent with the partitioning of the underlying one-electron density matrix (1DM). Starting from the Hirshfeld-I AIM model for the electron density, the molecular 1DM is partitioned with a previously introduced double-atom scheme (Vanfleteren et al., J Chem Phys 2010, 132, 164111). Single-atom density matrices are constructed from the atomic and bond contributions of the double-atom scheme. As the Hartree–Fock energy can be expressed solely in terms of the 1DM, the partitioning of the latter over the AIM naturally leads to a corresponding partitioning of the Hartree–Fock energy. When the size of the molecule or the molecular basis set does not grow too large, the method shows considerable computational advantages compared with other approaches that require cumbersome numerical integration of the molecular energy integrals weighted by atomic weight functions. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011