Theory of Inhomogeneous Electron Systems: Spin‐Density‐Functional Formalism

Rajagopal, A. K.

doi:10.1002/9780470142608.ch2

Cited by 137 publications

(5 citation statements)

References 145 publications

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“…The density functional theory (March et al, 1983;Rajagopal, 1980) was used (Orlov & Fortov, 2001) to carry out comparative analysis of the Thomas-Fermi model (TF) (Feynman et al, 1949), the Hartree-Fock-Slater model (HFS) (Rozsnyai, 1972;Nikiforov & Uvarov, 1973), the Detail Configuration Accounting (DCA) (Rozsnyai, 1982), the Ion Model (IM) (Orlov, 1997), and a brief review of the models is available (Orlov, 2002). The density functional theory (March et al, 1983;Rajagopal, 1980) was used (Orlov & Fortov, 2001) to carry out comparative analysis of the Thomas-Fermi model (TF) (Feynman et al, 1949), the Hartree-Fock-Slater model (HFS) (Rozsnyai, 1972;Nikiforov & Uvarov, 1973), the Detail Configuration Accounting (DCA) (Rozsnyai, 1982), the Ion Model (IM) (Orlov, 1997), and a brief review of the models is available (Orlov, 2002).…”

Section: Theoretical Approachmentioning

confidence: 99%

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

et al. 2011

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Theoretical and experimental studies of radiative properties of substances heated by pulsed current devises or lasers and used as X-ray sources have been carried out depending on plasma conditions, and specific spectra of X-ray absorption and radiation for different materials have been calculated. Important features of the theoretical model, known as the ion model of plasma, are discussed. This model can be applied for calculations of the radiative properties of complex materials over a wide range of plasma parameters. For purposes of indirect-driven inertial fusion based on the hohlraum concept, an optimization method is used for the selection of an effective complex hohlraum wall material, which provides high radiation efficiency at laser interaction with the wall. The radiation efficiency of the resulting material is compared with the efficiency of other composite materials that have previously been evaluated theoretically. A similar theoretical study is performed for the optically thin X-pinch plasma produced by exploding wires. Theoretical estimations of radiative efficiency are compared with experimental data that have been obtained from measurements of X-pinch radiation energy yield using two exploding wire materials, NiCr and Alloy 188. It is shown that the theoretical results agree well with the experimental data. A symmetric multilayer X-pinch, where W and Mo wires are used, is as well considered. The theoretical explanation of experimental phenomena is discussed based on the W and Mo radiative spectra. The ion model was as well applied for interpretation of experimental results on opacities of CHO-plasma obtained via indirect heating of low density polymer layers by means of soft X-rays. The new diagnostics method based on the deformation of the of the Carbon absorption K-edge when foam layer is heated to plasma is discussed. The spectral coefficients for X-ray absorption in CHO-plasma are calculated in the photon energy region around the Carbon K-edge for different plasma temperatures and mean foam density. In this case, the Carbon K-edge position on the energy scale can be used for plasma temperature diagnostic.

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Section: Theoretical Approachmentioning

confidence: 99%

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

et al. 2011

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“…In this case, for a given ion, for each relativistic configuration, we solve a Dirac equation for each occupied level which gives us its relativistic mono-electronic wave function, and the corresponding energy level. The total energy is then obtained using a density-functional formalism (Rajagopal, 1980;Kohn & Sham, 1965) assuming the local density approach for the exchange and correlation energy. The effective potential used in the Dirac equation is anyone of the analytical central ones developed by our group.…”

Section: Atomic Modulementioning

confidence: 99%

RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature

et al. 2008

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Radiative properties are fundamental for plasma diagnostics and hydro-simulations. For this reason, there is a high interest in their determination and they are a current topic of investigation both in astrophysics and inertial fusion confinement research. In this work a flexible computation package for calculating radiative properties for low and high Z optically thin and thick plasmas, both under local thermodynamic equilibrium and non-local thermodynamic equilibrium conditions, named RAPCAL is presented. This code has been developed with the aim of providing accurate radiative properties for low and medium Z plasmas within the context of detailed level accounting approach and for heavy elements under the detailed configuration accounting approach. In order to show the capabilities of the code, there are presented calculations of some radiative properties for carbon, aluminum, krypton and xenon plasmas under local thermodynamic and non-local thermodynamic equilibrium conditions.

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“…We also performed Dirac scattered wave (DSW) vectorial calculations to estimate spin−orbit effects and spin-dependent properties. In this formalism, an effective Coulomb and exchange−correlation potential approximate the Dirac four-component wave function as a Slater determinant. − The exchange−correlation potential is modeled by a relativistic local density potential according to MacDonald and Vosko. − For the calculation of the Zeeman magnetic splittings we start with a Dirac self-consistent four-component wave function Φ, and we employ a first-order perturbation procedure. The effects of an external magnetic field is described by a relativistic perturbation Hamiltonian H 1 = e α· A , where α is the 4 × 4 Dirac matrix composed of zeros on the diagonal and the Pauli spin matrices in the off-diagonal positions, and A is the electromagnetic four-vector potential.…”

Section: Details Of the Calculationsmentioning

confidence: 99%

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN)₇]^3- and [Re(CN)₇]^4- Complexes

2005

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We report scalar relativistic and Dirac scattered wave (DSW) calculations on the heptacyanorhenate [Re(CN)7](3-) and Re(CN)7(4-) complexes. Both the ground and lowest excited states of each complex split by spin-orbit interaction by about 0.3 eV. The calculated molecular electronegativities chi indicate that the open-shell complex is less reactive than the closed-shell complex, in agreement with experimental observations. The calculations indicate that the ground state spin density is highly anisotropic and that spin-orbit effects are responsible for the magnetic anisotropy of the molecular g tensor of the Re(CN)7(3-) complex. The calculated optical electronic transitions for both complexes with a polarizable continuum model using a time-dependent density functional (TDDFT)/B3LYP formalism are in reasonable agreement with those observed in the absorption spectrum.

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Theory of Inhomogeneous Electron Systems: Spin‐Density‐Functional Formalism

Cited by 137 publications

References 145 publications

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN)₇]^3- and [Re(CN)₇]^4- Complexes

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Theory of Inhomogeneous Electron Systems: Spin‐Density‐Functional Formalism

Cited by 137 publications

References 145 publications

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

Theoretical and experimental studies of material radiative properties and their applications to laser and heavy ion inertial fusion

RAPCAL code: A flexible package to compute radiative properties for optically thin and thick low and high-Z plasmas in a wide range of density and temperature

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN)7]3- and [Re(CN)7]4- Complexes

Contact Info

Product

Resources

About

Electronic Structure and Molecular Properties of the Heptacyanorhenate [Re(CN)₇]^3- and [Re(CN)₇]^4- Complexes