First-principles methodology for determining the angular momentum of excitons

Xiaoning Zang; Udo Schwingenschlögl

doi:10.1103/PhysRevB.100.045120

First-principles methodology for determining the angular momentum of excitons

Xiaoning Zang, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

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Abstract

We develop a methodology for extracting the Kohn-Sham angular momentum of excitons in realistic systems from time-dependent density functional theory. For small systems the exciton populations can be calculated analytically, which allows us to test the methodology for a three-arm H2 molecular ring and a pair of such rings. For larger systems the developed methodology opens a venue to determine the angular momentum of excitons by first principles calculations. A chain of twenty three-arm H2 molecular rings and a triphenylphosphine molecule are investigated as illustrative examples. It is demonstrated that the angular momentum is conserved during the absorption of twisted light.

Original language	English (US)
Journal	Physical Review B
Volume	100
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.100.045120
State	Published - Jul 15 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors thank Prof. Mark T. Lusk for helpful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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10.1103/PhysRevB.100.045120

https://repository.kaust.edu.sa/bitstream/10754/656774/1/paper.pdf

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title = "First-principles methodology for determining the angular momentum of excitons",

abstract = "We develop a methodology for extracting the Kohn-Sham angular momentum of excitons in realistic systems from time-dependent density functional theory. For small systems the exciton populations can be calculated analytically, which allows us to test the methodology for a three-arm H2 molecular ring and a pair of such rings. For larger systems the developed methodology opens a venue to determine the angular momentum of excitons by first principles calculations. A chain of twenty three-arm H2 molecular rings and a triphenylphosphine molecule are investigated as illustrative examples. It is demonstrated that the angular momentum is conserved during the absorption of twisted light.",

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note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors thank Prof. Mark T. Lusk for helpful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.",

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doi = "10.1103/PhysRevB.100.045120",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors thank Prof. Mark T. Lusk for helpful discussions. The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

PY - 2019/7/15

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N2 - We develop a methodology for extracting the Kohn-Sham angular momentum of excitons in realistic systems from time-dependent density functional theory. For small systems the exciton populations can be calculated analytically, which allows us to test the methodology for a three-arm H2 molecular ring and a pair of such rings. For larger systems the developed methodology opens a venue to determine the angular momentum of excitons by first principles calculations. A chain of twenty three-arm H2 molecular rings and a triphenylphosphine molecule are investigated as illustrative examples. It is demonstrated that the angular momentum is conserved during the absorption of twisted light.

AB - We develop a methodology for extracting the Kohn-Sham angular momentum of excitons in realistic systems from time-dependent density functional theory. For small systems the exciton populations can be calculated analytically, which allows us to test the methodology for a three-arm H2 molecular ring and a pair of such rings. For larger systems the developed methodology opens a venue to determine the angular momentum of excitons by first principles calculations. A chain of twenty three-arm H2 molecular rings and a triphenylphosphine molecule are investigated as illustrative examples. It is demonstrated that the angular momentum is conserved during the absorption of twisted light.

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DO - 10.1103/PhysRevB.100.045120

M3 - Article

SN - 2469-9950

VL - 100

JO - Physical Review B

JF - Physical Review B

IS - 4

ER -

First-principles methodology for determining the angular momentum of excitons

Abstract

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