Fast construction of the Kohn--Sham response function for molecules}
KOVAL, Peter
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
COULAUD, Olivier
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
KOVAL, Peter
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
COULAUD, Olivier
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
< Reduce
Laboratoire Bordelais de Recherche en Informatique [LaBRI]
High-End Parallel Algorithms for Challenging Numerical Simulations [HiePACS]
Language
en
Communication dans un congrès
This item was published in
Trends in nanotechnology - TNT 2009, 2009-09-07, Barcelona. 2009
English Abstract
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local ...Read more >
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of finite support and with a residual error that vanishes exponentially with its dimension. As an application of our previously reported technique we compute the Kohn--Sham density response function $\chi_{0}$ for a molecule consisting of $N$ atoms in $N^{2}N_{\omega }$ operations, with $N_{\omega}$ the number of frequency points. We test our construction of $\chi_{0}$ by computing molecular spectra directly from the equations of Petersilka--Gossmann--Gross in $N^{2}N_{\omega }$ operations rather than from Casida's equations which takes $N^{3}$ operations. We consider the good agreement with previously calculated molecular spectra as a validation of our construction of $\chi_{0}$. Ongoing work indicates that our method is well suited for the computation of the GW self-energy $\Sigma=\mathrm{i}GW$ and we expect it to be useful in the analysis of exitonic effects in molecules.Read less <
English Keywords
Kohn-Sham response function
absorption spectra
Time-dependent density functional theory (TDDFT)
basis of dominant products
ANR Project
Nouveaux Outils pour la Smulation des Solides et Interfaces - ANR-07-CIS7-0005
Origin
Hal imported