ab initio calculation
Ab initio calculation of the thermal conductivity of indium antimonide
... The optimized lattice constant is 6.49 ˚ A, which is in excellent agreement with the experimental value of 6.48 ˚ A[14]. For the ab initio molecular dynamics, we used a time step of 1 fs with PBEsol and a ...
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Ab initio calculation of the 66 low lying electronic states of HeH+ : adiabatic and diabatic representations
... The first excited state also changes dramatically, crossing the entire n = 2 manifold in the diabatic representation, which is due to the coupling F 23 (see figure 16 ). However, one must remember that the non-adiabatic ...
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Ab initio calculation of spin-dependent electron-phonon coupling and transport in iron and cobalt
... Cohen (0.31). For Co the drastic reduction of λ tr with respect to λ is due to the Fermi velocity factors in α 2 F tr . In cobalt the coupling constants and spectral functions are anisotropic, and the directional ...
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Ab initio calculation of H interactions with defects in fcc metals : crack tip dislocations and vacancies
... the calculation of the influence of H on the γ surface and found qualitatively different results depending on the way the relaxations are included, and also which concentration of H is ...
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Ab initio calculation of effective work functions for a TiN/HfO(2)/SiO(2)/Si transistor stack
... 2011) Ab initio techniques are used to calculate the effective work function (Weff ) of a TiN/HfO 2 /SiO 2 /Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first ...
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THE ELECTROSTATIC PROPERTIES OF 1, 2-DIMETHYL-3-NITROBENZENE COMPOUND: ab initio CALCULATION AND X-RAY CHARGE DENSITY ANALYSIS
... and ab initio theoretical ...to ab initio theoretical Hartree-Fock (HF) and density functional theory (DFT) predictions, using two different large basis ...
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Ab initio Calculation of the np → dy Radiative Capture Process
... the uncertainties in the required inputs leads to a highly non-Gaussian distribution of σ 806 MeV [35] .) In summary, lattice QCD calculations have been used to determine the short-distance two-nucleon interactions with ...
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Ab initio calculation of the potential bubble nucleus $^{34}$Si
... Within that theoretical scheme, which reproduces by construction the experimental energies of the main fragments in 37 S to 35 Si once full correlations are included, the ESPE spin-orbit[r] ...
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Ab initio calculation of the rotational spectrum of methane vibrational ground state
... Convergence of the equilibrium CH distance of methane, of the quartic force constants of modes ν 3 and ν 4 , and of the non-zero first order derivatives of the electric dipole moment z-component with orbital basis set. ...
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Ab initio calculation of H + He+ charge-transfer cross section for plasma physics
... [ 30 ], and [ 31 ], some of these couplings behave asymptotically as R, a phenomenon that cannot be avoided by changing the origin of electronic coordinates. Due to the factor 1/R 2 in Eq. ( 6 ), these couplings will ...
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Ab initio converse NMR approach for pseudopotentials
... efficient ab initio calculation of NMR chemical shifts for elements other than hydrogen within the convenience of a plane-wave pseudopotential ...
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Ab-initio Gutzwiller method: first application to Plutonium
... 4. Conclusion To conclude, we have generalized the density matrix approach to Gutzwiller method for the degenerate Hubbard Hamiltonian. We have shown that we can express the total energy in the Gutzwiller state in terms ...
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Ab initio electronic stopping power in materials
... Li Figure 7.6: The electrons RESP of Li within ALDA in linear-response (dashed red line) compared to the available experimental data. Experiments (probably bcc crystal) by Janni [42] (orange line) and Eppacher et al. ...
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Computational methods for Ab initio molecular dynamics
... Introduction Ab initio molecular dynamics (AIMD) is an irreplaceable technique for the realistic simulation of complex molecular systems and processes associated with biological organisms [1, 2] such as ...
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Ab-initio simulation of novel solid electrolytes
... These typically fall into categories of either using transition state theory and calculating attempt frequencies and activation energies, or simulating atomic motion [r] ...
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Etude par la méthode ab initio des propriétés vibrationnelles de l’alanine
... Dans ce chapitre nous tentons d’expliquer le principe des méthodes ab initio et la méthode de la théorie de la fonctionnelle de la densité (DFT) que nous avons utilisé dans notre ét[r] ...
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Ab Initio Batch Emulsion Thiol–Ene Photopolymerization
... Photochemically initiated thiol-ene emulsion polymerization has several advantageous features, that are successively highlighted in the following section: (i) temporal control[r] ...
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Ab-Initio Calculations
... 2 Ab-initio calculations Due to the difficulties found in the direct solution of the Schr¨odinger equation dif- ferent simplified approaches were proposed and are nowadays widely ...
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Étude ab initio des nanotubes de carbone
... The subject of this master’s thesis is the ab initio study of carbon nanotubes. First, an in- troduction to the subject is presented. It covers the history, the geometric and electronic structure and ...
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Etude ab initio de la structure électronique des oxydes de cobalt NaxCoO2
... Méthodes ab-initio utilisées La description des matériaux présentant des fortes corrélations électroniques est di - cile et des modèles simples, dédiés aux traitement spéci que de la corrélation sont large- ...
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