polarization propagator
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scholarly journals Working equation of LR-TD-DFT First-order polarization propagator approximation

2021 ◽  
Author(s):  
Jacob Pedersen ◽  
Kurt Mikkelsen
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Matrix Elements ◽  
First Order ◽  
Polarization Propagator ◽  
Functional Representation ◽  
Td Dft ◽  
Response Method ◽  
Detailed Derivation ◽  
Explicit Expressions

We present the derivation of a new response method termed rst order po- larization propagator approximation. The electronic structure is given by a density functional representation. We provide a detailed derivation of the method along with explicit expressions for the relevant integrals and matrix elements.

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

scholarly journals The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

2020 ◽  
Vol 152 (13) ◽  
pp. 134113 ◽  
Author(s):  
Anna Kristina Schnack-Petersen ◽  
Mats Simmermacher ◽  
Elke Fasshauer ◽  
Hans Jørgen Aa. Jensen ◽  
Stephan P. A. Sauer
Keyword(s):  
Second Order ◽  
Polarization Propagator ◽  
Spinor Basis ◽  
Component Spinor

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.

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