2011
DOI: 10.1103/physrevb.83.035118
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Multidomain decomposition approach to time-dependent density functional calculations

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Cited by 7 publications
(7 citation statements)
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“…Real-time TDDFT calculations for periodic solids are beginning to emerge [249][250][251][252] to simulate hot carrier generation, dielectric breakdown, and coherent phonons in semiconductors and insulators. Such calculations, in particular if light propagation effects are included via a coupling with Maxwell's equa-tion, pose a significant computational challenge and call for the development of new multiscale or multidomain approaches [253,254].…”
Section: The Future Of Tddftmentioning
confidence: 99%
“…Real-time TDDFT calculations for periodic solids are beginning to emerge [249][250][251][252] to simulate hot carrier generation, dielectric breakdown, and coherent phonons in semiconductors and insulators. Such calculations, in particular if light propagation effects are included via a coupling with Maxwell's equa-tion, pose a significant computational challenge and call for the development of new multiscale or multidomain approaches [253,254].…”
Section: The Future Of Tddftmentioning
confidence: 99%
“…The multidomain decomposition method provides an accurate and efficient scheme for solving the time-dependent Kohn-Sham equations by real time propagation of the orbitals. The applicability of the approach has been tested in calculations of the photoabsorbtion spectra of long molecules 49 . In the TDDFT framework 19 the electronic motion is described by the following time-dependent Kohn…”
Section: IV the Time-dependent Approachmentioning
confidence: 99%
“…One can increase the stability of the solution by including more terms of the expansion in the numerator and denominator of the Crank-Nicholson operator 69 . As shown in Section II.A, the Hamiltonian and the overlap matrices will be block tridiagonal in the domain decomposition representation facilitating the efficient calculation of the inverse of (S + iH ∆t 2 ) for the time propagation of the wave function 49 . In the time-dependent approach we first calculate the ground state Kohn-Sham eigenstates,…”
Section: IV the Time-dependent Approachmentioning
confidence: 99%
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“…For example in Ref. [26], time evolution calculations are achieved in a dense matrix representation employing truncated eigenfunctions of the static Kohn-Sham Hamiltonian with spatial-domain decompositions.…”
Section: Introductionmentioning
confidence: 99%