Photoinduced Charge Transfer: From Photography to Solar Energy

Castro, Catherine S. P. De; Dimitrov, Stoichko D.; Douglas, Peter; Davies, Matthew L.

doi:10.3184/003685017x14901006155099

“…Charge transfer (CT) excitations (illustrated in Figure 1) are physically important phenomena that are involved in key processes for energy, e.g., photosynthesis, photovoltaic energy conversion, and photocatalysis. [4][5][6] However, they pose a significant challenge for conventional DFT and TDDFT approximations. 7,8 The fundamental reason behind this challenge is that CT excitations involve, by definition, transitions between filled states and empty states with very little spatial overlap.…”

Section: Introductionmentioning

confidence: 99%

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Gould¹,

Pittalis²,

Kronik³

2018

Preprint

View full text Add to dashboard Cite

By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies obtained by using thee exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [Gould and Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

show abstract

“…[4][5][6] However, they pose a significant challenge for conventional DFT and TDDFT approximations. 7,8 The fundamental reason behind this challenge is that CT excitations involve, by definition, transitions between filled states and empty states with very little spatial overlap.…”

Section: Introductionmentioning

confidence: 99%

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Gould¹,

Pittalis²,

Kronik³

2018

Preprint

0

View full text Add to dashboard Cite

By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies obtained by using thee exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [Gould and Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.

show abstract

A novel electrochemical method for amoxicillin detection under photoirradiation: Application in tap water and wastewater samples

Chhaibi,

Loudiki,

Hrioua

et al. 2023

Inorganic Chemistry Communications

3

0

View full text Add to dashboard Cite

Photoinduced Charge Transfer: From Photography to Solar Energy

Cited by 4 publications

References 66 publications

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

A novel electrochemical method for amoxicillin detection under photoirradiation: Application in tap water and wastewater samples

Contact Info

Product

Resources

About