Unitary coupled-cluster based self-consistent polarization propagator theory: A third-order formulation and pilot applications

2018 ◽  
Vol 148 (24) ◽  
pp. 244110 ◽  
Author(s):  
Junzi Liu ◽  
Ayush Asthana ◽  
Lan Cheng ◽  
Debashis Mukherjee
Keyword(s):  
Coupled Cluster ◽  
Third Order ◽  
Polarization Propagator ◽  
Self Consistent ◽  
Propagator Theory

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

2004 ◽  
Vol 08 (11) ◽  
pp. 1311-1324 ◽  
Author(s):  
Maddalena Pizzotti ◽  
Elisabetta Annoni ◽  
Renato Ugo ◽  
Silvia Bruni ◽  
Silvio Quici ◽  
...  
Keyword(s):  
Ab Initio ◽  
Planar Structure ◽  
Third Order ◽  
Incident Wavelength ◽  
Pull System ◽  
Nlo Response ◽  
Self Consistent ◽  
Order Of Magnitude ◽  
Zero Frequency

A multitechnique investigation of the determination of the order of magnitude of the second and third order NLO response of [5-[(4-dimethylaminophenyl)ethynyl]-15-[(4-nitrophenyl)ethynyl]-10,20-diphenylporphyrinato]nickel(II) (1) is reported with the aim to produce self consistent evidence for a significant NLO response of this kind of push-pull porphyrin chromophore. The experimental multitechnique approach is based on the EFISH technique, working with a non-resonant incident wavelength of 1.907 μm, on the solvatochromic method and finally on a vibrational method, avoiding any fluorescence or resonance interference. A theoretical MNDO-TDHF evaluation of the zero-frequency quadratic and cubic hyperpolarizabilities of an ab initio optimized planar structure is also reported. The order of magnitude of the quadratic hyperpolarizability of (1) at zero frequency (β0), was found to be significantly lower than that reported for the corresponding Cu (II) or Zn (II) complexes with the same push-pull porphyrin chromophore.

A self-consistent quasidegenerate coupled-cluster theory

1999 ◽  
Vol 311 (5) ◽  
pp. 372-378 ◽  
Author(s):  
Mark R. Hoffmann ◽  
Yuriy G. Khait
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Self Consistent

Time-Independent Coupled-Cluster Theory of the Polarization Propagator

2005 ◽  
Vol 70 (8) ◽  
pp. 1109-1132 ◽  
Author(s):  
Robert Moszynski ◽  
Piotr S. Żuchowski ◽  
Bogumił Jeziorski
Keyword(s):  
Order Term ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Polarization Propagator ◽  
Apparent Correlation ◽  
Moller Plesset ◽  
New Formulation

A novel, time-independent formulation of the coupled-cluster theory of the polarization propagator is presented. This formulation, unlike the equation-of-motion coupled-cluster approach, is fully size-extensive and, unlike the conventional time-dependent coupled-cluster method, is manifestly Hermitian, which guarantees that the polarization propagator is always real for purely imaginary frequencies and that the resulting polarizabilities exhibit time-reversal symmetry (are even functions of frequency) for purely real or purely imaginary perturbations. This new formulation is used to derive compact expressions for the three leading terms in the Møller-Plesset expansion for the polarization propagator. The true and apparent correlation contributions to the second-order term are analyzed and separated at the operator level. Explicit equations for the polarization propagator at the non-perturbative, singles and doubles level (CCSD) are presented.

Polarization propagator theory and the entanglement between MO excitations

2018 ◽  
Vol 20 (38) ◽  
pp. 24832-24842 ◽  
Author(s):  
Leonardo A. Millán ◽  
Claudia G. Giribet ◽  
Gustavo A. Aucar
Keyword(s):  
Quantum Entanglement ◽  
Molecular Systems ◽  
Polarization Propagator ◽  
External Perturbations ◽  
Propagator Theory ◽  
The Way

The likely quantum entanglement among excitations of MOs is described by using the polarization propagator formalism. Its first application to NMR-J couplings gives new understanding about the way external perturbations are transmitted within molecular systems.

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