The Qualitative Rationalization and Prediction of “Correlation Effects” in “Complex” Ground State Molecules

1983 ◽  
pp. 546-559
Author(s):  
Nicolaos Demetrios Epiotis
Keyword(s):  
Ground State ◽  
Correlation Effects

Wave-number dependence of the static screening function of an interacting electron gas. II. Higher-order exchange and correlation effects

1970 ◽  
Vol 48 (2) ◽  
pp. 167-181 ◽  
Author(s):  
D. J. W. Geldart ◽  
Roger Taylor
Keyword(s):  
Density Dependence ◽  
Ground State ◽  
Electron Gas ◽  
Perturbation Expansion ◽  
Interpolation Formula ◽  
Higher Order ◽  
Wave Number ◽  
Correlation Effects ◽  
Many Body ◽  
Static Screening

An interpolation formula is suggested for the wave-number and density dependence of the static screening function for an interacting electron gas in its ground state. The approximate screening function simulates a number of properties of the exact screening function which have been established by analysis of its many-body perturbation expansion. The accuracy of the interpolation formula is discussed and is considered to be adequate for practical calculations in the range of intermediate metallic densities.

Electron correlation effects on the ground-state structure and stability of triborane(9)

1989 ◽  
Vol 28 (1) ◽  
pp. 109-111 ◽  
Author(s):  
John F. Stanton ◽  
William N. Lipscomb ◽  
Rodney J. Bartlett ◽  
Michael L. McKee
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Ground State Structure ◽  
Correlation Effects ◽  
State Structure ◽  
Structure And Stability ◽  
Electron Correlation Effects

Measurements of the ground-state Lamb shift and electron-correlation effects in hydrogenlike and heliumlike uranium

1994 ◽  
Vol 50 (3) ◽  
pp. 2150-2154 ◽  
Author(s):  
James H. Lupton ◽  
Daniel D. Dietrich ◽  
Charles J. Hailey ◽  
Richard E. Stewart ◽  
Klaus P. Ziock
Keyword(s):  
Electron Correlation ◽  
Ground State ◽  
Lamb Shift ◽  
Correlation Effects ◽  
Electron Correlation Effects

AB-INITIO CALCULATION OF CORRELATION EFFECTS IN METALLIC LITHIUM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 258-261
Author(s):  
ANDREA HEILINGBRUNNER ◽  
GERNOT STOLLHOFF
Keyword(s):  
Binding Energy ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Ground State ◽  
Ab Initio Calculation ◽  
Correlation Effects ◽  
Charge Fluctuations ◽  
Hartree Fock ◽  
Metallic Lithium ◽  
Local Operators

We present an ab initio calculation of the correlation effects in metallic lithium. The calculation is carried out based on the use of local operators (Local Ansatz), where correlations are included as corrections to the Hartree-Fock (HF) ground state. We investigate the strength of longer range correlations and their dependance on distance, which allows us to discuss complementary findings to LDA results. The correlation contributions to the binding energy are extracted. The missing longer range correlations can be estimated. Effects of correlations on the bulk modulus, lattice constant and charge fluctuations are analysed. The structural phases of Li with bcc- and fcc-symmetry are compared.

scholarly journals Multi-reference Approach to the Computation of Double-Core-Hole Spectra

2021 ◽  
Author(s):  
Bruno Nunes Cabral Tenorio ◽  
Piero Decleva ◽  
Sonia Coriani
Keyword(s):  
Small Molecules ◽  
Ground State ◽  
Binding Energies ◽  
Wave Functions ◽  
Correlation Effects ◽  
Core Hole ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Double-Core Hole (DCH) states of small molecules are assessed with the restricted<br>active space self-consistent field (RASSCF) and multi-state restricted active space perturbation<br>theory of second order (MS-RASPT2) approximations. To ensure an unbiased<br>description of the relaxation and correlation effects on the DCH states, the neutral<br>ground state and DCH wave functions are optimized separately, whereas the spectral<br>intensities are computed with a biorthonormalized set of molecular orbitals within the<br>state-interaction (SI) approximation. Accurate shake-up satellites binding energies and<br>intensities of double-core-ionized states (K<sup>-2</sup>) are obtained for H<sub>2</sub>O, N<sub>2</sub>, CO and C<sub>2</sub>H<sub>2n</sub><br>(n=1–3). The results are analyzed in details and show excellent agreement with recent<br>experimental data.

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