THEORY OF ORBITAL SPLITTING IN METALS

1993 ◽  
Vol 07 (01n03) ◽  
pp. 255-257 ◽  
Author(s):  
LUKAS SEVERIN ◽  
M. S. S. BROOKS ◽  
BÖRJE JOHANSSON
Keyword(s):  
Density Matrix ◽  
Ab Initio ◽  
Spin Density ◽  
Open Shell ◽  
Spin Density Matrix ◽  
Hartree Fock ◽  
Local Spin ◽  
Scaling Procedure ◽  
Good Agreement

A theory for orbital splitting is derived from a statistical Hartree-Fock (HF) treatment of open shell interactions. In a scaling procedure, where the HF spinpolarization matrix is replaced by the corresponding local spin density matrix, an expression for the orbital splitting is derived which is well suited for implementation in the standard ab initio calculational scheme. Results for Co metal as well as for the itinerant 5f ferromagnet US is presented, which are in good agreement with experiment.

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

scholarly journals Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH+ Molecular Ion: Measurements and ab Initio Calculations

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 67
Author(s):  
Stéphane Carniato ◽  
Jean-Marc Bizau ◽  
Denis Cubaynes ◽  
Eugene T. Kennedy ◽  
Ségolène Guilbaud ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Calculations ◽  
High Sensitivity ◽  
Open Shell ◽  
Field Configuration ◽  
High Spectral Resolution ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Hartree Fock

This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy region 390–450 eV. The combination of the high sensitivity of the merged-beam, multi-analysis ion apparatus (MAIA) with the high spectral resolution of the PLEIADES beamline helped to resolve experimentally vibrational structures of highly excited [N1s−1H]*+ electronic states with closed or open-shell configurations. The assignment of the observed spectral features was achieved with the help of density functional theory (DFT) and post-Hartree Fock Multiconfiguration Self-Consistent-Field/Configuration Interaction (MCSCF/CI) ab-initio theoretical calculations of the N1s core-to-valence and core-to-Rydberg excitations, including vibrational dynamics. New resonances were identified compared to previous work, owing to detailed molecular modeling of the vibrational, spin-orbit coupling and metastable state effects on the spectra. The latter are evidenced by spectral contributions from the 4Σ− electronic state which lies 0.07 eV above the NH+2Π ground state.

Measurement of the spin density matrix of D∗ mesons produced in e+e− annihilations

1987 ◽  
Vol 199 (4) ◽  
pp. 585-590 ◽  
Author(s):  
S. Abachi ◽  
C. Akerlof ◽  
P. Baringer ◽  
D. Blockus ◽  
B. Brabson ◽  
...  
Keyword(s):  
Density Matrix ◽  
Spin Density ◽  
D Mesons ◽  
Spin Density Matrix

scholarly journals Spin Density Matrix Elements in Exclusive Production of Omega Mesons at HERMES

2016 ◽  
Vol 40 ◽  
pp. 1660063
Author(s):  
Hrachya Marukyan
Keyword(s):  
Density Matrix ◽  
Spin Density ◽  
Cross Section ◽  
Transverse Cross Section ◽  
Spin Density Matrix ◽  
Pion Pole ◽  
Matrix Elements ◽  
Unnatural Parity ◽  
Proton Data ◽  
Parity Exchange

Exclusive electroproduction of [Formula: see text] mesons on unpolarized hydrogen and deuterium targets is studied at HERMES in the kinematic region of [Formula: see text], [Formula: see text], and [Formula: see text]. The data were accumulated during the 1996-2007 running period using the [Formula: see text] longitudinally polarized electron or positron beams at HERA. The determination of the virtual-photon longitudinal-to-transverse cross-section ratio shows that a considerable part of the cross section arises from transversely polarized photons. Spin density matrix elements are derived and presented in projections of [Formula: see text] or [Formula: see text]. Violation of s-channel helicity conservation is observed for some of these elements. A sizable contribution from unnatural-parity-exchange amplitudes is found and the phase shift between those amplitudes that describe transverse [Formula: see text] production by longitudinal and transverse virtual photons is determined for the first time. Good agreement is found between the HERMES proton data and results of a pQCD-inspired phenomenological model that includes pion-pole contributions.

Measurability of the spin density matrix

1968 ◽  
Vol 49 (3) ◽  
pp. 393-402 ◽  
Author(s):  
Roger G Newton ◽  
Bing-lin Young
Keyword(s):  
Density Matrix ◽  
Spin Density ◽  
Spin Density Matrix

Spin-Density Matrix Elements and Regge Cuts

1970 ◽  
Vol 1 (6) ◽  
pp. 1847-1848
Author(s):  
Robert L. Thews
Keyword(s):  
Density Matrix ◽  
Spin Density ◽  
Spin Density Matrix ◽  
Matrix Elements
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