|
|
|
|
| LEADER |
01000naa a22002652 4500 |
| 001 |
NLM320270661 |
| 003 |
DE-627 |
| 005 |
20231225173223.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2020 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26412
|2 doi
|
| 028 |
5 |
2 |
|a pubmed24n1067.xml
|
| 035 |
|
|
|a (DE-627)NLM320270661
|
| 035 |
|
|
|a (NLM)33464600
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Müller, Carolin
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a Real-time time-dependent density functional theory using density fitting and the continuous fast multipole method
|
| 264 |
|
1 |
|c 2020
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 20.01.2021
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2020 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
|
| 520 |
|
|
|a An implementation of real-time time-dependent density functional theory (RT-TDDFT) within the TURBOMOLE program package is reported using Gaussian-type orbitals as basis functions, second and fourth order Magnus propagator, and the self-consistent field as well as the predictor-corrector time integration schemes. The Coulomb contribution to the Kohn-Sham matrix is calculated combining density fitting approximation and the continuous fast multipole method. Performance of the implementation is benchmarked for molecular systems with different sizes and dimensionalities. For linear alkane chains, the wall time for density matrix time propagation step is comparable to the Kohn-Sham (KS) matrix construction. However, for larger two- and three-dimensional molecules, with up to about 5,000 basis functions, the computational effort of RT-TDDFT calculations is dominated by the KS matrix evaluation. In addition, the maximum time step is evaluated using a set of small molecules of different polarities. The photoabsorption spectra of several molecular systems calculated using RT-TDDFT are compared to those obtained using linear response time-dependent density functional theory and coupled cluster methods
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a continuous fast multipole method
|
| 650 |
|
4 |
|a density fitting
|
| 650 |
|
4 |
|a density functional theory
|
| 650 |
|
4 |
|a electron dynamics
|
| 650 |
|
4 |
|a real‐time real‐space TDDFT
|
| 700 |
1 |
|
|a Sharma, Manas
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Sierka, Marek
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 30 vom: 15. Nov., Seite 2573-2582
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
|
| 773 |
1 |
8 |
|g volume:41
|g year:2020
|g number:30
|g day:15
|g month:11
|g pages:2573-2582
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26412
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 41
|j 2020
|e 30
|b 15
|c 11
|h 2573-2582
|