Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

Ansgar Pausch; Christof Holzer; Wim Klopper

doi:10.1021/acs.jctc.2c00232

Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

Ansgar Pausch, Christof Holzer, Wim Klopper

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

Excited-state calculations in finite magnetic fields are presented in the framework of spin-noncollinear linear-response time-dependent density functional theory. To ensure gauge-origin invariance, London atomic orbitals are employed throughout. An efficient implementation into the Turbomole package, which also includes the resolution of the identity approximation, allows for the investigation of excited states of large molecular systems. The implementation is used to investigate the magnetic circular dichroism spectra of sizable organometallic molecules such as a zinc tetraazaporphyrin with two fused naphthalene units, which is a molecule with 57 atoms.

Original language	English
Pages (from-to)	3747-3758
Journal	JCTC : Journal of chemical theory and computation
Volume	18
Issue number	6
DOIs	https://doi.org/10.1021/acs.jctc.2c00232
Publication status	Published - 14 Jun 2022
Externally published	Yes

Funding

A.P. gratefully acknowledges financial support by the Fonds der chemischen Industrie and Studienstiftung des deutschen Volkes. C.H. gratefully acknowledges the Volkswagen Stiftung for financial support.

Funders	Funder number
Fonds der chemischen Industrie and Studienstiftung des deutschen Volkes
Volkswagen Foundation

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10.1021/acs.jctc.2c00232

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title = "Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields",

abstract = "Excited-state calculations in finite magnetic fields are presented in the framework of spin-noncollinear linear-response time-dependent density functional theory. To ensure gauge-origin invariance, London atomic orbitals are employed throughout. An efficient implementation into the Turbomole package, which also includes the resolution of the identity approximation, allows for the investigation of excited states of large molecular systems. The implementation is used to investigate the magnetic circular dichroism spectra of sizable organometallic molecules such as a zinc tetraazaporphyrin with two fused naphthalene units, which is a molecule with 57 atoms.",

author = "Ansgar Pausch and Christof Holzer and Wim Klopper",

year = "2022",

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doi = "10.1021/acs.jctc.2c00232",

language = "English",

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pages = "3747--3758",

journal = "JCTC : Journal of chemical theory and computation",

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publisher = "American Chemical Society",

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Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields. / Pausch, Ansgar; Holzer, Christof; Klopper, Wim.
In: JCTC : Journal of chemical theory and computation, Vol. 18, No. 6, 14.06.2022, p. 3747-3758.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

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AU - Holzer, Christof

AU - Klopper, Wim

PY - 2022/6/14

Y1 - 2022/6/14

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AB - Excited-state calculations in finite magnetic fields are presented in the framework of spin-noncollinear linear-response time-dependent density functional theory. To ensure gauge-origin invariance, London atomic orbitals are employed throughout. An efficient implementation into the Turbomole package, which also includes the resolution of the identity approximation, allows for the investigation of excited states of large molecular systems. The implementation is used to investigate the magnetic circular dichroism spectra of sizable organometallic molecules such as a zinc tetraazaporphyrin with two fused naphthalene units, which is a molecule with 57 atoms.

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Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

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