Complex polarization propagator method for calculation of dispersion coefficients of extended π-conjugated systems: The C6 coefficients of polyacenes and C60

2005 ◽  
Vol 123 (12) ◽  
pp. 124312 ◽  
Author(s):  
Auayporn Jiemchooroj ◽  
Patrick Norman ◽  
Bo E. Sernelius
Keyword(s):  
Dispersion Coefficients ◽  
Conjugated Systems ◽  
Polarization Propagator ◽  
Propagator Method ◽  
Complex Polarization

scholarly journals Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations

2021 ◽  
Vol 154 (7) ◽  
pp. 074304
Author(s):  
Manuel Brand ◽  
Karan Ahmadzadeh ◽  
Xin Li ◽  
Zilvinas Rinkevicius ◽  
Wissam A. Saidi ◽  
...  
Keyword(s):  
Large Scale ◽  
Van Der Waals ◽  
Dispersion Coefficients ◽  
Polarization Propagator ◽  
Size Dependent ◽  
Complex Polarization

Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method

2014 ◽  
Vol 10 (3) ◽  
pp. 1164-1171 ◽  
Author(s):  
Morten N. Pedersen ◽  
Erik D. Hedegård ◽  
Jógvan Magnus H. Olsen ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Response Theory ◽  
Polarization Propagator ◽  
Propagator Method ◽  
Complex Polarization ◽  
Polarizable Embedding

Hybrid Complex Polarization Propagator/Molecular Mechanics Method for Heterogeneous Environments

2016 ◽  
Vol 12 (6) ◽  
pp. 2661-2667 ◽  
Author(s):  
Zilvinas Rinkevicius ◽  
Jaime A. R. Sandberg ◽  
Xin Li ◽  
Mathieu Linares ◽  
Patrick Norman ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Heterogeneous Environments ◽  
Molecular Mechanics Method ◽  
Polarization Propagator ◽  
Hybrid Complex ◽  
Complex Polarization

scholarly journals A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

2016 ◽  
Vol 18 (19) ◽  
pp. 13267-13279 ◽  
Author(s):  
Janusz Cukras ◽  
Joanna Kauczor ◽  
Patrick Norman ◽  
Antonio Rizzo ◽  
Geert L. J. A. Rikken ◽  
...  
Keyword(s):  
Schematic Representation ◽  
Polarization Propagator ◽  
Chiral Effects ◽  
Complex Polarization

A schematic representation of magneto-chiral effects.

scholarly journals Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

2020 ◽  
Vol 22 (5) ◽  
pp. 2642-2647 ◽  
Author(s):  
Rasmus Faber ◽  
Sonia Coriani
Keyword(s):  
Linear Response ◽  
Coupled Cluster ◽  
X Ray ◽  
Polarization Propagator ◽  
Subspace Algorithm ◽  
Complex Linear ◽  
Convergence Problems ◽  
Complex Polarization

The iterative subspace algorithm to solve the CCSD complex linear response equations has been modified to include a core–valence separation projection step to overcome convergence problems. Illustrative results are reported for XAS, XCD, XES and RIXS.

scholarly journals Linear complex polarization propagator in a four-component Kohn–Sham framework

2010 ◽  
Vol 133 (6) ◽  
pp. 064105 ◽  
Author(s):  
Sebastien Villaume ◽  
Trond Saue ◽  
Patrick Norman
Keyword(s):  
Linear Complex ◽  
Polarization Propagator ◽  
Complex Polarization
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