Search results for "Methods"
showing 10 items of 4526 documents
Ab initio simulations on AgCl(111) surface and AgCl(111)/α-Al2O3(0001) interface
2005
The defect chemistry and ionic transport properties of the AgCl(111)/α-Al 2 O 3 (0001) interface were consid by using ab initio slab calculations. These calculations were performed in the framework of plane-wave basis combined with the density functional theory (DFT), as implemented into the VASP computer code, and Gaus basis set combined with the Hartree-Fock method (CRYSTAL-98 code). We analyze the electron density distribu on the interface and the electrostatic potential distribution near the AgCl surface. The size of the silver ion is great to enter the corundum surface layer and to create excess silver ions in this way. This is in agreement the experiments on heterogeneous doping of Ag…
Ab initio calculations of the hydroxyl impurities in BaF2
2011
Abstract OH − impurities in BaF 2 crystal have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Three different configurations of OH − impurities were investigated and the (1 1 1)-oriented OH − configuration is the most stable one. Our calculations show that OH − as an atomic group has a steady geometrical structure instead of electronic properties in different materials. The studies on band structures and density of states (DOS) of the OH − -impurity systems indicate that there are two defect levels induced by OH − impurities. The two superposed occupied OH − -bands located 1.95 eV above the valance bands (VB) at Γ point mainly consist…
55-Atom clusters of silver and gold: Symmetry breaking by relativistic effects
2006
Abstract Anionic 55-atom clusters of gold and silver are studied using density functional theory, scalar relativistic ab initio pseudopotentials and self-consistent generalized gradient corrections. An almost perfect icosahedron is found to be the clear ground state of Ag 55 - , and its electronic density of states agrees almost perfectly with recently measured high-resolution photoelectron spectra, up to the magnitude of the splitting of the highest free-electron shells by the Ih crystal field. A comparison between theory and a recent experiment allows one to assign icosahedral-based structures also for the Ag 57 - cluster. On the other hand, the Au 55 - cluster has several close-lying low…
Large-scale ab initio modelling of defects in perovskites: Fe impurity in SrTiO3
2002
Abstract Using the unrestricted Hartree–Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high-spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn–Teller and breathing modes. A considerable covalent bonding between the Fe ion and the four nearest O ions takes place.
A prospect for computing in porous materials research: Very large fluid flow simulations
2016
Abstract Properties of porous materials, abundant both in nature and industry, have broad influences on societies via, e.g. oil recovery, erosion, and propagation of pollutants. The internal structure of many porous materials involves multiple scales which hinders research on the relation between structure and transport properties: typically laboratory experiments cannot distinguish contributions from individual scales while computer simulations cannot capture multiple scales due to limited capabilities. Thus the question arises how large domain sizes can in fact be simulated with modern computers. This question is here addressed using a realistic test case; it is demonstrated that current …
Assessing the Performance of Interactive Multiobjective Optimization Methods
2021
Interactive methods are useful decision-making tools for multiobjective optimization problems, because they allow a decision-maker to provide her/his preference information iteratively in a comfortable way at the same time as (s)he learns about all different aspects of the problem. A wide variety of interactive methods is nowadays available, and they differ from each other in both technical aspects and type of preference information employed. Therefore, assessing the performance of interactive methods can help users to choose the most appropriate one for a given problem. This is a challenging task, which has been tackled from different perspectives in the published literature. We present a …
Atomic and electronic structure of perfect and defective PbZrO3 perovskite: Hybrid DFT calculations of cubic and orthorhombic phases
2007
Abstract The structural and electronic properties of pure cubic and low-temperature orthorhombic PbZrO3 (antiferroelectric phase), as well as cubic PbZrO3 containing single F-centers (neutral oxygen vacancies) have been simulated by means of ab initio hybrid density functional calculations. We observed a substantial increase of the Pb–O bond covalency in ideal orthorhombic PbZrO3 with respect to its cubic phase. Relatively large displacement of four Pb atoms nearest to the F-center (0.25 A towards the defect) could affect the PbZrO3 ferroelectric properties. An O vacancy in the bulk PbZrO3 attracts ≈0.7 e, and the remaining electron density from the missing O2− is localized mostly on four n…
Detection of Signals in MC–CDMA Using a Novel Iterative Block Decision Feedback Equalizer
2022
This paper presents a technique to mitigate multiple access interference (MAI) in multicarrier code division multiple access (MC-CDMA) wireless communications systems. Although under normal circumstances the MC-CDMA system can achieve high spectral efficiency and resistance towards inter symbol interference (ISI) however when exposed to substantial nonlinear distortion the issue of MAI manifests. Such distortion results when the power amplifiers are driven into saturation or when the transmit signal experiences extreme adverse channel conditions. The proposed technique uses a modified iterative block decision feedback equalizer (IB-DFE) that uses a minimal mean square error (MMSE) receiver …
Amount of nonconstructivity in deterministic finite automata
2010
AbstractWhen D. Hilbert used nonconstructive methods in his famous paper on invariants (1888), P. Gordan tried to prevent the publication of this paper considering these methods as non-mathematical. L.E.J. Brouwer in the early twentieth century initiated intuitionist movement in mathematics. His slogan was “nonconstructive arguments have no value for mathematics”. However, P. Erdös got many exciting results in discrete mathematics by nonconstructive methods. It is widely believed that these results either cannot be proved by constructive methods or the proofs would have been prohibitively complicated. The author (Freivalds, 2008) [10] showed that nonconstructive methods in coding theory are…
An Approach to the Automatic Comparison of Reference Point-Based Interactive Methods for Multiobjective Optimization
2021
Solving multiobjective optimization problems means finding the best balance among multiple conflicting objectives. This needs preference information from a decision maker who is a domain expert. In interactive methods, the decision maker takes part in an iterative process to learn about the interdependencies and can adjust the preferences. We address the need to compare different interactive multiobjective optimization methods, which is essential when selecting the most suited method for solving a particular problem. We concentrate on a class of interactive methods where a decision maker expresses preference information as reference points, i.e., desirable objective function values. Compari…