Electronic structure calculations
Analysis of the projector augmented-wave method for electronic structure calculations in periodic settings
... Keywords: quantum chemistry, eigenvalue problems, plane-waves discretization, projector augmented- wave method Abstract This thesis is devoted to the study of the PAW method (projector augmented-wave) and of a variant ...
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Interpreting ultrafast molecular fragmentation dynamics with ab initio electronic structure calculations
... initio electronic structure calculations with time-resolved experimental measurements of dissociative ionization in CHBr 2 COCF 3 , we have devel- oped a detailed picture of the fragmentation ...
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Development of fast methods for electronic structure calculations
... L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignemen[r] ...
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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental data
... mBJ calculations, while the GGA+U method predicts a transition toward a high-spin state for x 4 ...our calculations showed that the magnetic properties were not affected by a change in the crystal ...
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Identification of equilibrium and irradiation-induced defects in nuclear ceramics: electronic structure calculations of defect properties and positron annihilation characteristics
... study of Kawasuso et al. was performed only at room temperature, hence the charge state of the observed defect is not known and it is not certain whether the signal comes from one or several defect types. Additionally, ...
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First-principles electronic structure calculations for the whole spinel oxide solid solution range MnxCo3−xO4(0 ≤ x ≤ 3) and their comparison with experimental data
... comparison with our calculated values, should then correspond to transitions between d bands of cations in A sites toward cations in B sites (A - B with green curve) for the lowest experimental values, and from B sites ...
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Magnetic properties of bcc Iron surfaces and the influence of the chemical environment: electronic structure calculations
... are pushed below E F and become partially occupied, which is shown in Figure 4. At first sight, the decrease of m at the surface seems to be in contradiction to observations of H adsorption on thin films [38, 39] and ...
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What is the nature of the C-C complex in silicon? Insights from electronic structure calculations
... The GW correction opens the gap from 0.76 eV to 1.1 eV and also raises the deep level positions respect to the top valence bands. In the A,B and D cases these levels remain in the band gap while in the C case the two ...
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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid
... as a function of the Li–Li distance). To the best of our knowlegde, the curve presented here is the most accurate PEC ever published for this system. In order to reach such an accuracy two conditions need to be ...
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Quantum Monte Carlo methods for electronic structure calculations : application to hydrogen at extreme conditions
... C2/c-24 structure is in agreement with the experimental data up to 425GPa, where experiments report a collapse of the gap value ascribed to the metallization ...and structure 4 ...
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Mathematical analysis of electronic structure models for defected materials
... for electronic structure ...for electronic (thermal) transport which is based on the lead-device- lead description, can be seen as the junction of two different quasi 1D systems (leads) with ...
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Electronic and magnetic structure of the Cr$(001)$ surface.
... DFT electronic structure calculations to analyze in detail the spin dependent band structure of the (001) surface of ...previous calculations that the magnetic moment of the outermost ...
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Ternary Chalcogenides BaM x Te 2 (M = Cu, Ag): Syntheses, Modulated Crystal Structures, Optical Properties, and Electronic Calculations
... (Table 1). There are total of four independent crystallographic sites, one Ba site, one Ag site, and two Te sites, in the asymmetric unit. Vacancies on the sites of Ag were freely refined to the final stoichiometry BaAg ...
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Electronic structure and hydration of tetramine cobalt hydride complexes.
... for the QC/MM Coulombic interactions, were obtained via Mulliken analysis at each MD timestep and a long-range reaction-field correction 48 was applied to the same interactions using a water permittivity of 78.3. ...
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Operando Chemistry and Electronic Structure of Electrode/Ferroelectric Interfaces
... In a crystalline bulk, the equilibrium positions of the atoms result from a balance bet- ween the forces generated by all their neighbors. At the surface, the atoms have a different environment: some neighbors are ...
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Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations
... the electronic states of the CIGS compounds are known to be very sensitive to modifi- cations of the internal structural ...atomic structure of CIGS alloys, and it motivates our choice to work with ...
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Electronic structure in gapped graphene with a Coulomb potential
... 3 Electrical and Computer Engineering, University of Alberta, Alberta, Canada T6G 2V4 4 National Research Council/National Institute of Nanotechnology, Alberta, Canada T6G 2M9 共Received 10 December 2008; revised ...
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Relativistic coupled cluster theory - in molecular properties and in electronic structure
... artificial and one should use multi-reference formalisms capable of treating relaxations via Thouless-like param- eterisation, involving appropriate model spaces for com- puting ionisation/excitation energies. The ...
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Optimisation of an electronic amplifier applied to electrolyte/insulator/semiconductor structure
... sensors for pH measurement. This study deals with the amplification's properties according to the ISFEC and MOSFET electrical characteristics. Thus, the ISFEC transition from the accumulation to the inversion regime is ...
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Electronic structure robustness and design rules for 2D colloidal heterostructures
... However, from a spectral point of view, this binding energy correction is mostly canceled out by the self-energy term, 13 that is why in the following we will only consider the confinement contribution. Thanks to the ...
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