scholarly journals Electron-correlation effects in enhanced ionization of molecules: A time-dependent generalized-active-space configuration-interaction study

2015 ◽  
Vol 92 (6) ◽  
Author(s):  
S. Chattopadhyay ◽  
S. Bauch ◽  
L. B. Madsen
Keyword(s):  
Configuration Interaction ◽  
Electron Correlation ◽  
Time Dependent ◽  
Correlation Effects ◽  
Interaction Study ◽  
Active Space ◽  
Electron Correlation Effects

Energy spectra of the tungsten ion 4s24pN, 4s24N–14d and 4s4pN+1 configurations

2015 ◽  
Vol 55 (3) ◽  
Author(s):  
Pavel Bogdanovich ◽  
Rasa Karpuškienė ◽  
Romualdas Kisielius
Keyword(s):  
Energy Level ◽  
Configuration Interaction ◽  
Electron Correlation ◽  
Relativistic Effects ◽  
Energy Spectra ◽  
Correlation Effects ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Hartree Fock ◽  
Electron Correlation Effects

The ab initio quasirelativistic Hartree–Fock approximation was used to determine spectroscopic parameters for the multicharged tungsten ions with an open 4p shell. The configuration interaction method based on the transformed radial orbitals was applied to include the electron-correlation effects. The relativistic effects were taken into account in the Breit–Pauli approximation for the quasirelativistic Hartree–Fock radial orbitals. The complete energy level spectra were calculated for the 4s24pN, 4s24pN–14d and 4s4pN+1 configurations of the tungsten ions from W43+ to W38+.

Multi-channel dynamics in high harmonic generation of aligned CO2: ab initio analysis with time-dependent B-spline algebraic diagrammatic construction

2018 ◽  
Vol 20 (12) ◽  
pp. 8311-8325 ◽  
Author(s):  
M. Ruberti ◽  
P. Decleva ◽  
V. Averbukh
Keyword(s):  
Ab Initio ◽  
Harmonic Generation ◽  
Electron Correlation ◽  
Strong Field ◽  
High Harmonic ◽  
Time Dependent ◽  
Correlation Effects ◽  
B Spline ◽  
Channel Dynamics ◽  
Electron Correlation Effects

Electron-correlation effects on the multi-channel dynamics underlying strong-field HHG response of CO2 molecule were demonstrated by ab initio ADC study.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects
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