Ground-state energies of closed-shell atoms

1985 ◽  
Vol 28 (1) ◽  
pp. 27-37 ◽  
Author(s):  
J. Karwowski ◽  
J. Styszy?ski
Keyword(s):  
Ground State ◽  
Closed Shell ◽  
Ground State Energies

Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms

2003 ◽  
Vol 68 (2) ◽  
pp. 240-252 ◽  
Author(s):  
Jesus R. Flores ◽  
Karol Jankowski ◽  
Romuald Słupski
Keyword(s):  
Ground State ◽  
Comparative Studies ◽  
Ground States ◽  
Closed Shell ◽  
Second Order ◽  
Electron Systems ◽  
Total Correlation ◽  
Atomic Correlation ◽  
Moller Plesset ◽  
Ground State Energies

To study the usefulness of second-order Møller-Plesset (MP2) correlation energies for ground states of closed-shell atoms (referred to as MP2/CA energies) in estimations of the total correlation energies of larger closed-shell atoms, we have considered atoms and ions containing from 10 to 86 electrons. First, it is demonstrated that for N-electron systems, 10 ≤ N ≤ 18, the MP2/CA energies provide very good approximations to the very accurate estimates of atomic correlation energies by Chakravorty and Davidson. Next, for systems with 10 ≤ N ≤ 54, comparisons are made with the semiempirical energies obtained when using the models by Chakravorty and Clementi as well as by Clementi and Corongiu. Finally, for atoms with 10 ≤ N ≤ 86, the MP2/CA energies are employed for comparison with DFT energies recently obtained by Andrae et al. (Int. J. Quantum Chem. 2001, 82, 227). The MP2/CA results proved to provide reasonable estimates to the total correlation energies in all the cases considered.

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

scholarly journals Padé approximants for the ground-state energy of closed-shell quantum dots

1997 ◽  
Vol 56 (24) ◽  
pp. 15740-15743 ◽  
Author(s):  
Augusto Gonzalez ◽  
Bart Partoens ◽  
François M. Peeters
Keyword(s):  
Quantum Dots ◽  
Ground State Energy ◽  
Ground State ◽  
State Energy ◽  
Closed Shell ◽  
Padé Approximants ◽  
Pade Approximants

Influence of 2p-2h ground state correlations on charge distributions of doubly-closed shell nuclei

1983 ◽  
Vol 28 (4) ◽  
pp. 1791-1797 ◽  
Author(s):  
M. Waroquier ◽  
J. Bloch ◽  
G. Wenes ◽  
K. Heyde
Keyword(s):  
Ground State ◽  
Closed Shell ◽  
Charge Distributions ◽  
Closed Shell Nuclei

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

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