Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

2014 ◽  
Vol 118 (33) ◽  
pp. 6664-6673 ◽  
Author(s):  
Muammar El Khatib ◽  
Gian Luigi Bendazzoli ◽  
Stefano Evangelisti ◽  
Wissam Helal ◽  
Thierry Leininger ◽  
...  
Keyword(s):  
Dynamical Correlation ◽  
Beryllium Dimer

Spectrum of beryllium dimer in ground X1Σg+ state

2021 ◽  
Vol 262 ◽  
pp. 107529
Author(s):  
V.L. Derbov ◽  
G. Chuluunbaatar ◽  
A.A. Gusev ◽  
O. Chuluunbaatar ◽  
S.I. Vinitsky ◽  
...  
Keyword(s):  
Beryllium Dimer

scholarly journals Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

2020 ◽  
Author(s):  
Oinam Meitei ◽  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Mean Field ◽  
Coupling Constants ◽  
Basis Set ◽  
Reduced Density Matrix ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Dynamical Correlation ◽  
The Core ◽  
Reduced Density

We present a practical approach for computing the Breit-Pauli spin-orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (JCTC, 15,<br>2278, 2019). The spin-orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner-Eckart theorem. A mean field spin-orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semi-core orbitals is also examined. Surprisingly accurate results are obtained for spin-orbit coupling constants, despite the fact that the efficient wavefunction approximations we explore neglect the bulk of dynamical correlation.<br>

scholarly journals Reorthonormalization of Chebyshev matrix product states for dynamical correlation functions

2018 ◽  
Vol 97 (7) ◽  
Author(s):  
H. D. Xie ◽  
R. Z. Huang ◽  
X. J. Han ◽  
X. Yan ◽  
H. H. Zhao ◽  
...  
Keyword(s):  
Correlation Functions ◽  
Matrix Product ◽  
Dynamical Correlation ◽  
Matrix Product States

scholarly journals Exact two-spinon dynamical correlation function of the one-dimensional Heisenberg model

1996 ◽  
Vol 54 (18) ◽  
pp. R12669-R12672 ◽  
Author(s):  
A. H. Bougourzi ◽  
M. Couture ◽  
M. Kacir
Keyword(s):  
Correlation Function ◽  
Heisenberg Model ◽  
Dynamical Correlation ◽  
One Dimensional ◽  
The One

scholarly journals Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. III. Case study of the beryllium dimer

2015 ◽  
Vol 91 (1) ◽  
Author(s):  
Michał Lesiuk ◽  
Michał Przybytek ◽  
Monika Musiał ◽  
Bogumił Jeziorski ◽  
Robert Moszynski
Keyword(s):  
Slater Type Orbitals ◽  
Slater Type ◽  
Beryllium Dimer
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