Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Stetina, Torin F.; Sun, Shichao; Williams‐Young, David B.; Li, Xiaosong

doi:10.1002/cptc.201900161

Title: Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Abstract

Abstract Magneto‐optical spectroscopy provides a glimpse into the hidden electronic structure of molecules and materials that normally cannot be resolved with regular optical absorption spectroscopy. The magneto‐optical signal is difficult to simulate computationally due to the necessity of modeling perturbations from both uniform magnetic and oscillating electric fields. In this work, we introduce a time‐dependent complex generalized Hartree‐Fock framework for calculating electronic magneto‐optical spectra of atomic and molecular systems. Complex‐valued gauge including atomic orbitals are used in a non‐perturbative treatment of the uniform magnetic field. The magneto‐photoabsorption spectra of atomic alkalis and aromatic systems are investigated with a focus on understanding how spectroscopic signals change in the presence of a uniform magnetic field.

Authors:

Stetina, Torin F. ^[1]; Sun, Shichao ^[1]; Williams‐Young, David B. ^[1];

^[1]

Department of Chemistry University of Washington Seattle WA, 98195

Publication Date:: Wed Jul 31 00:00:00 EDT 2019

Sponsoring Org.:: USDOE

OSTI Identifier:: 1545903

Grant/Contract Number:: SC0006863

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: ChemPhotoChem

Additional Journal Information:: Journal Name: ChemPhotoChem Journal Volume: 3 Journal Issue: 9; Journal ID: ISSN 2367-0932

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: Germany

Language:: English

Citation Formats


                    Stetina, Torin F., Sun, Shichao, Williams‐Young, David B., and Li, Xiaosong. Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.  Germany: N. p., 2019. 
Web.  doi:10.1002/cptc.201900161.

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                    Stetina, Torin F., Sun, Shichao, Williams‐Young, David B., & Li, Xiaosong. Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock.  Germany.  https://doi.org/10.1002/cptc.201900161

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                    Stetina, Torin F., Sun, Shichao, Williams‐Young, David B., and Li, Xiaosong. Wed .  
"Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock".  Germany.  https://doi.org/10.1002/cptc.201900161.

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@article{osti_1545903,

  title        = {Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock},

  author       = {Stetina, Torin F. and Sun, Shichao and Williams‐Young, David B. and Li, Xiaosong},

  abstractNote = {Abstract Magneto‐optical spectroscopy provides a glimpse into the hidden electronic structure of molecules and materials that normally cannot be resolved with regular optical absorption spectroscopy. The magneto‐optical signal is difficult to simulate computationally due to the necessity of modeling perturbations from both uniform magnetic and oscillating electric fields. In this work, we introduce a time‐dependent complex generalized Hartree‐Fock framework for calculating electronic magneto‐optical spectra of atomic and molecular systems. Complex‐valued gauge including atomic orbitals are used in a non‐perturbative treatment of the uniform magnetic field. The magneto‐photoabsorption spectra of atomic alkalis and aromatic systems are investigated with a focus on understanding how spectroscopic signals change in the presence of a uniform magnetic field.},

  doi          = {10.1002/cptc.201900161},

  journal      = {ChemPhotoChem},

  number       = 9,

  volume       = 3,

  place        = {Germany},

  year         = {Wed Jul 31 00:00:00 EDT 2019},

  month        = {Wed Jul 31 00:00:00 EDT 2019}

}

Copy to clipboard

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Title: Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Abstract

Citation Formats

Magnetic Optical Activity journal, October 1966

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities journal, January 1980

Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts book, January 2003

Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules journal, February 1982

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants journal, January 1999

Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules journal, February 2005

Fully relativistic self-consistent field under a magnetic field journal, January 2015

Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method journal, April 2002

Gauge-origin independent magneto-optical activity within coupled cluster response theory journal, September 2000

Magneto-optical activity: Gauge-invariant calculations in the random-phase approximation journal, December 1972

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr journal, May 1989

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals journal, October 2008

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals journal, April 2008

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal, December 2011

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method journal, May 2006

Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals † journal, November 2007

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation journal, December 2015

The A and B Terms of Magnetic Circular Dichroism Revisited journal, October 2008

On Pople's Molecular‐Orbital Theory of Diamagnetism journal, December 1962

Reply to Letter by H. F. Hameka journal, December 1962

Ab initio determinations of magnetic circular dichroism journal, January 1999

Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory journal, July 2006

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms journal, June 2008

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations journal, November 1990

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules journal, November 2005

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham journal, October 2011

Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility journal, June 1972

Molecular‐Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme journal, July 1962

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory journal, December 2007

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States journal, November 2010

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field journal, April 2019

Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections journal, October 2005

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation journal, June 2000

Formulation of magnetically perturbed time-dependent density functional theory journal, October 2007

First-principles calculations of magnetic circular dichroism spectra journal, March 2008

Gauge invariance, current conservation, and GIAO's journal, February 1973

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories journal, July 2009

Calculation of magnetic susceptibilities of diatomic molecules journal, September 1962

Complex polarization propagator calculations of magnetic circular dichroism spectra journal, March 2008

Magnetic circular dichroism in real-time time-dependent density functional theory journal, April 2011

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields journal, May 2018

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms journal, April 2008

Théorie quantique des courants interatomiques dans les combinaisons aromatiques journal, January 1937

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables journal, July 2018

Gauge Invariance of the Hartree‐Fock Approximation journal, April 1965

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures journal, July 2016

Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions journal, November 2018

Efficient Calculation of Molecular Integrals over London Atomic Orbitals journal, July 2017

Magnetic Optical Activity
journal, October 1966

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
journal, January 1980

Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts
book, January 2003

Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules
journal, February 1982

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
journal, January 1999

Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules
journal, February 2005

Fully relativistic self-consistent field under a magnetic field
journal, January 2015

Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method
journal, April 2002

Gauge-origin independent magneto-optical activity within coupled cluster response theory
journal, September 2000

Magneto-optical activity: Gauge-invariant calculations in the random-phase approximation
journal, December 1972

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
journal, May 1989

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals
journal, October 2008

Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
journal, April 2008

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method
journal, May 2006

Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals ^†
journal, November 2007

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation
journal, December 2015

The A and B Terms of Magnetic Circular Dichroism Revisited
journal, October 2008

On Pople's Molecular‐Orbital Theory of Diamagnetism
journal, December 1962

Reply to Letter by H. F. Hameka
journal, December 1962

Ab initio determinations of magnetic circular dichroism
journal, January 1999

Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory
journal, July 2006

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms
journal, June 2008

Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
journal, November 1990

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
journal, October 2011

Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility
journal, June 1972

Molecular‐Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme
journal, July 1962

Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory
journal, December 2007

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States
journal, November 2010

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
journal, April 2019

Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections
journal, October 2005

Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation
journal, June 2000

Formulation of magnetically perturbed time-dependent density functional theory
journal, October 2007

First-principles calculations of magnetic circular dichroism spectra
journal, March 2008

Gauge invariance, current conservation, and GIAO's
journal, February 1973

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories
journal, July 2009

Calculation of magnetic susceptibilities of diatomic molecules
journal, September 1962

Complex polarization propagator calculations of magnetic circular dichroism spectra
journal, March 2008

Magnetic circular dichroism in real-time time-dependent density functional theory
journal, April 2011

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields
journal, May 2018

Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms
journal, April 2008

Théorie quantique des courants interatomiques dans les combinaisons aromatiques
journal, January 1937

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
journal, July 2018

Gauge Invariance of the Hartree‐Fock Approximation
journal, April 1965

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures
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journal, July 2017