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- #AMSTERDAM DENSITY FUNCTIONAL CITATION SOFTWARE#
- #AMSTERDAM DENSITY FUNCTIONAL CITATION CODE#
- #AMSTERDAM DENSITY FUNCTIONAL CITATION SERIES#
The same model with a DFT-generated potential gives a much narrower particle distribution with higher average energies. This method can give more accurate results than previous work.Ī model using the ZBL potential wherein a neutral Sn beam of 10 keV scattered through 15 cm of H2 left 87.8% of the Sn atoms within 41.4 millisteradians of the primary axis and an average energy of 816.3 eV ± 8.71 eV. The potentials generated with DFT have attractive components, so this analysis is only possible now using RustBCA. Legacy software, such as TRIM, is not capable of modeling scattering using potentials that contain attractive components. Recent developments enhance the efficiency of ADF (e.g., parallelization, near orderN scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequencydependent.
#AMSTERDAM DENSITY FUNCTIONAL CITATION CODE#
The scattering of a Sn beam through H2 was modeled for each newly generated potential, along with well-known potentials such as ZBL and Moliere for comparison. We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). These resulting functions were inserted into RustBCA, a binary collision approximation code for ion-material interactions. This data was used to generate a function that describes the average interaction energy with respect to distance between the two species for neutral Sn as well as selected Sn ionized states.
#AMSTERDAM DENSITY FUNCTIONAL CITATION SOFTWARE#
Density-functional theory (DFT) software from the Amsterdam Modeling Suite was used to determine the interaction energy of Sn and H2 at varying spacing and orientations. Therefore, a non-empirical ligand-field treatment of the 2p 53d n+1 configurations is established and available in the ADF program package illustrating the spectroscopic details of the 2p core-electron excitation that can be valuable in the further understanding and interpretation of the transition metal L 2,3-edge X-ray absorption spectra.A novel method of modeling Sn (tin) scattering through H2 (molecular hydrogen) is examined.
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The comparison with available experimental data is good.
#AMSTERDAM DENSITY FUNCTIONAL CITATION SERIES#
This methodology is applied to transition metal ions in the series Sc 2+, Ti 2+,…, Ni 2+ and Cu 2+ but also to selective compounds, namely SrTiO 3 and MnF 2. The oscillator strengths of the electric-dipole allowed 3d n → 2p 53d n+1 transitions are also calculated allowing the theoretical simulation of the absorption spectra of the 2p core-electron excitation. The Slater–Condon integrals ( F 2(3d,3d), F 4(3d,3d), G 1(2p,3d), G 3(2p,3d) and F 2(2p,3d)), spin–orbit coupling constants ( ζ 2p and ζ 3d) and parameters of the ligand-field potential (represented within the Wybourne formalism) are therefore determined giving rise to the multiplet structures of systems with 3d n and 2p 53d n+1 configurations. Besides, the core-hole effects are treated by incorporating many body effects and corrections via the configuration interaction algorithm within the active space of Kohn–Sham orbitals with dominant 2p and 3d characters of the transition metal ions, using an effective ligand-field Hamiltonian.
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The methodology consists of calculating the electronic structure of a central metal ion together with its ligand coordination by means of the Density Functional Theory code. We use the Ligand-Field Density Functional Theory (LFDFT) program, which has been recently implemented in the Amsterdam Density Functional (ADF) program package. Methodological advents for the calculation of the multiplet energy levels arising from multiple-open-shell 2p 53d n+1 electron configurations, with n = 0, 1, 2,… and 9, are presented.