Projekteja vuodessa
Abstrakti
Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existing LR-TDDFT implementation in GPAW for small chiral molecules. We then demonstrate the efficiency of our local atomic basis set implementation for a large hybrid nanocluster and discuss the chiroptical properties of the cluster.
Alkuperäiskieli | Englanti |
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Artikkeli | 114102 |
Sivumäärä | 8 |
Julkaisu | Journal of Chemical Physics |
Vuosikerta | 154 |
Numero | 11 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 21 maalisk. 2021 |
OKM-julkaisutyyppi | A1 Julkaistu artikkeli, soviteltu |
Sormenjälki
Sukella tutkimusaiheisiin 'Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters'. Ne muodostavat yhdessä ainutlaatuisen sormenjäljen.Tietoaineistot
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Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
Makkonen, E. (Creator), Rossi, T. (Creator), Larsen, A. H. (Creator), Lopez Acevedo, O. (Creator), Rinke, P. (Creator) & Chen, X. (Creator), 1 jouluk. 2020
DOI - pysyväislinkki: 10.5281/zenodo.4300009
Tietoaineisto: Dataset
Projektit
- 3 Päättynyt
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PLASMOCAT: Plasmoniset nanokatalyytit kestävään kehitykseen
01/09/2020 → 30/11/2022
Projekti: Academy of Finland: Other research funding
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Organometallisten nanoantureiden kvanttisimulointi
Lopez Acevedo, O., Lehtomäki, J., Marin Suarez, M. & Makkonen, E.
01/09/2017 → 31/08/2019
Projekti: Academy of Finland: Other research funding
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Laskennallinen tutkimus fluoresoivista hopea klustereista biosensori ja biokuvantamis sovelluksiin
Chen, X., Fang, L., Lehtomäki, J., Muhli, H. & Makkonen, E.
01/09/2017 → 30/09/2020
Projekti: Academy of Finland: Other research funding