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Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)
A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many ...
Artículo
N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006-09)
The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and density-functional calculations. The doping via N+2 ion bombardment leads to the implantation of N atoms ...
Artículo
The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006-05)
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two ...
Artículo
The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)
The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, ...
Artículo
First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
(American Physical Society, 2006)
We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and density functional theory based on the generalized gradient approximation. The fully relaxed structures ...
Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics, 2006)
Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR coupled cluster, are computationally ...
Artículo
The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds
(International Union of Crystallography, 2006)
A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper [Cu(II)] compounds showing a distorted nearest-neighborhood around copper is presented. The experimental ...
Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics Publising LLC, 2006)
Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR coupled cluster, are computationally ...