Search results for "Density Functional Theory"
showing 10 items of 981 documents
Ab initio simulations on charged interstitial oxygen migration in corundum
2018
We have performed this work within the framework of the EUROfusion Consortium receiving funding from the European grant agreement 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Authors thank R. Vila, A.I. Popov, A. Luchshik and R.A. Evarestov for fruitful discussions. To carry out large-scale calculations, we have used the HPC supercomputer at Stuttgart University (Germany)
Comparative quantum chemistry study of the F-center in lanthanum trifluoride
2020
Abstract In this study we report the results of first principle quantum chemical modeling of electronic structure and spatial configuration of LaF3 crystal containing the F-center. Theoretical predictions of atomic and electronic properties of LaF3 are given by means of density functional theory. From our modeling we predict that the F-center placed at fluorine ion position between the lanthanum planes at tysonite LaF3 is the most energetically stable. In order to interpret the structure of the optical absorption spectrum of X-irradiated LaF3 we performed calculations of excited and transition states of the F-center within the embedded cluster formalism using time dependent density function…
Radiation defects in complex perovskite solid solutions
2014
Abstract First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1−xSrxCo1−yFeyO3−δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO3 perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.
Raman spectra of vacancy-containing LiF: Predictions from first principles
2020
Abstract The electronic structure and Raman scattering from face-centered cubic LiF with three types of vacancies — an F-center, an F ′ -center and a vacancy without electrons ( v F ) — has been calculated by means of hybrid exchange–correlation functional within density functional theory. Our modeling predicts the effective charge of 0.87 e , 1.50 e and 0.10 e on the defect, respectively. The F-center induces two in-gap energy levels for two spin states split by 3.4 eV, while the F ′ -center and the v F induce a single in-gap level 3.8 eV and 2.9 eV below the bottom of conduction band, respectively. The calculated Raman spectra are thoroughly discussed and are found to match well the earli…
Model nuclear energy density functionals derived from ab initio calculations
2020
We present the first application of a new approach, proposed in [Journal of Physics G: Nuclear and Particle Physics, 43, 04LT01 (2016)] to derive coupling constants of the Skyrme energy density functional (EDF) from ab initio Hamiltonian. By perturbing the ab initio Hamiltonian with several functional generators defining the Skyrme EDF, we create a set of metadata that is then used to constrain the coupling constants of the functional. We use statistical analysis to obtain such an ab initio-equivalent Skyrme EDF. We find that the resulting functional describes properties of atomic nuclei and infinite nuclear matter quite poorly. This may point out to the necessity of building up the ab init…
Isospin-symmetry breaking in masses of ≃ Nuclei
2018
Effects of the isospin-symmetry breaking (ISB) beyond mean-field Coulomb terms are systematically studied in nuclear masses near the N=Z line. The Coulomb exchange contributions are calculated exactly. We use extended Skyrme energy density functionals (EDFs) with proton–neutron-mixed densities, to which we add new terms breaking the isospin symmetry. Two parameters associated with the new terms are determined by fitting mirror and triplet displacement energies (MDEs and TDEs) of isospin multiplets. The new EDFs reproduce MDEs for the T=12 doublets and T=1 triplets, and TDEs for the T=1 triplets. Relative strengths of the obtained isospin-symmetry-breaking terms are not consistent with the d…
Zero-field nuclear magnetic resonance spectroscopy of viscous liquids
2014
Abstract We report zero-field NMR measurements of a viscous organic liquid, ethylene glycol. Zero-field spectra were taken showing resolved scalar spin–spin coupling (J-coupling) for ethylene glycol at different temperatures and water contents. Molecular dynamics strongly affects the resonance linewidth, which closely follows viscosity. Quantum chemical calculations have been used to obtain the relative stability and coupling constants of all ethylene glycol conformers. The results show the potential of zero-field NMR as a probe of molecular structure and dynamics in a wide range of environments, including viscous fluids.
Precision measurement of the magnetic octupole moment in 45Sc as a test for state-of-the-art atomic- and nuclear-structure theory
2020
We report on measurements of the hyperfine $A, B$ and $C$-constants of the $3d4s^2 ~^2D_{5/2}$ and $3d4s^2 ~^2D_{3/2}$ atomic states in $^{45}$Sc. High-precision atomic calculations of the hyperfine fields of these states and second-order corrections are performed, and are used to extract $C_{5/2}=-0.06(6)$ kHz and $C_{3/2}=+0.04(3)$ kHz from the data. These results are one order of magnitude more precise than the available literature. From the combined analysis of both atomic states, we infer the nuclear magnetic octupole moment $\Omega = -0.07(53) \mu_N b$, including experimental and atomic structure-related uncertainties. With a single valence proton outside of a magic calcium core, scan…
ChemInform Abstract: Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
2016
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic P k + and nucleophilic P k − Parr functions, as the most relevant indices for the study of organic reactivity, are discussed.
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions
2009
Abstract The local nucleophilicity of simple substituted aromatic systems is shown to be described on a quantitative basis by using a condensed-to-atoms nucleophilicity index. This quantity constitutes an extension of the global nucleophilicity descriptor, N introduced for reagents in cycloaddition reactions and other organic molecules [Journal of Organic Chemistry 73 (2008) 4615–4624; Journal of Molecular Structure (THEOCHEM) 865 (2008) 68–72]. The local projection N k is performed on the basis of the normalization condition of the Fukui functions. It is shown that such a simple index provides useful clues about the director effects of the substituents on the electrophilic aromatic substit…