Coupled-Cluster in Real Space. 1. CC2 Ground State Energies Using Multiresolution Analysis

2017 ◽  
Vol 13 (12) ◽  
pp. 5945-5955 ◽  
Author(s):  
Jakob S. Kottmann ◽  
Florian A. Bischoff
Keyword(s):  
Multiresolution Analysis ◽  
Ground State ◽  
Real Space ◽  
Coupled Cluster ◽  
Ground State Energies

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.

scholarly journals Accurate ground-state energies of Wigner crystals from a simple real-space approach

2021 ◽  
Vol 103 (24) ◽  
Author(s):  
Estefania Alves ◽  
Gian Luigi Bendazzoli ◽  
Stefano Evangelisti ◽  
J. Arjan Berger
Keyword(s):  
Ground State ◽  
Real Space ◽  
Wigner Crystals ◽  
Ground State Energies ◽  
Space Approach

scholarly journals Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions

2019 ◽  
Vol 150 (16) ◽  
pp. 164118 ◽  
Author(s):  
Robert M. Parrish ◽  
Yao Zhao ◽  
Edward G. Hohenstein ◽  
Todd J. Martínez
Keyword(s):  
Ground State ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Ground State Energies

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.

Sign in / Sign up

Export Citation Format

Share Document