TY - JOUR
T1 - Highly accurate treatment of electron correlation in polymers
T2 - Coupled-cluster and many-body perturbation theories
AU - Hirata, So
AU - Grabowski, Ireneusz
AU - Tobita, Motoi
AU - Bartlett, Rodney J.
N1 - Funding Information:
This work was supported by National Science Foundation under Grant No. 980015. The authors gratefully acknowledge Dr. S. Ajith Perera and Dr. Jun-Qiang Sun for helpful discussions.
PY - 2001/9/21
Y1 - 2001/9/21
N2 - A series of accurate and size-extensive ab initio wavefunction-based methods, i.e., coupled-cluster (CCD, CCSD, LCCD, ACCD, QCISD, and LCCSD) and many-body perturbation theories [MBPT(2) and MBPT(3)], are formulated and implemented for infinitely extended one-dimensional lattices (polymers), by taking account of the periodic boundary conditions. We present the results of initial benchmark calculations and also investigate the spatial spread of electron correlation by plotting the atomic-orbital-based t1- and t2-amplitudes with respect to a unit cell parameter n. The two-electron integrals and t2-amplitudes decay as n-1 and n-3, leading to the n-3 convergence of the lattice summations for correlation energies.
AB - A series of accurate and size-extensive ab initio wavefunction-based methods, i.e., coupled-cluster (CCD, CCSD, LCCD, ACCD, QCISD, and LCCSD) and many-body perturbation theories [MBPT(2) and MBPT(3)], are formulated and implemented for infinitely extended one-dimensional lattices (polymers), by taking account of the periodic boundary conditions. We present the results of initial benchmark calculations and also investigate the spatial spread of electron correlation by plotting the atomic-orbital-based t1- and t2-amplitudes with respect to a unit cell parameter n. The two-electron integrals and t2-amplitudes decay as n-1 and n-3, leading to the n-3 convergence of the lattice summations for correlation energies.
UR - http://www.scopus.com/inward/record.url?scp=0001534217&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001534217&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00897-1
DO - 10.1016/S0009-2614(01)00897-1
M3 - Article
AN - SCOPUS:0001534217
SN - 0009-2614
VL - 345
SP - 475
EP - 480
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -