Localized diabatization applied to excitons in molecular crystals

Jin, Zuxin; Subotnik, Joseph E.

doi:10.1063/1.4986952

Title: Localized diabatization applied to excitons in molecular crystals

Abstract

Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.

Authors:

^[1]; Subotnik, Joseph E. ^[2]

Univ. of Pennsylvania, Philadelphia, PA (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Publication Date:: Wed Jun 28 00:00:00 EDT 2017

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1373202

Grant/Contract Number:: AC02-76SF00515; FA9950-13-1-0157

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 146; Journal Issue: 24; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats


                    Jin, Zuxin, and Subotnik, Joseph E. Localized diabatization applied to excitons in molecular crystals.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4986952.

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                    Jin, Zuxin, & Subotnik, Joseph E. Localized diabatization applied to excitons in molecular crystals.  United States.  https://doi.org/10.1063/1.4986952

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                    Jin, Zuxin, and Subotnik, Joseph E. Wed .  
"Localized diabatization applied to excitons in molecular crystals".  United States.  https://doi.org/10.1063/1.4986952.  https://www.osti.gov/servlets/purl/1373202.

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@article{osti_1373202,

  title        = {Localized diabatization applied to excitons in molecular crystals},

  author       = {Jin, Zuxin and Subotnik, Joseph E.},

  abstractNote = {Traditional ab initio electronic structure calculations of periodic systems yield delocalized eigenstates that should be understood as adiabatic states. For example, excitons are bands of extended states which superimpose localized excitations on every lattice site. However, in general, in order to study the effects of nuclear motion on exciton transport, it is standard to work with a localized description of excitons, especially in a hopping regime; even in a band regime, a localized description can be helpful. To extract localized excitons from a band requires essentially a diabatization procedure. In this paper, three distinct methods are proposed for such localized diabatization: (i) a simple projection method, (ii) a more general Pipek-Mezey localization scheme, and (iii) a variant of Boys diabatization. Approaches (i) and (ii) require localized, single-particle Wannier orbitals, while approach (iii) has no such dependence. Lastly, these methods should be very useful for studying energy transfer through solids with ab initio calculations.},

  doi          = {10.1063/1.4986952},

  journal      = {Journal of Chemical Physics},

  number       = 24,

  volume       = 146,

  place        = {United States},

  year         = {Wed Jun 28 00:00:00 EDT 2017},

  month        = {Wed Jun 28 00:00:00 EDT 2017}

}

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Works referencing / citing this record:

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journal, January 2019

Xie, Yu; Sun, Huijuan; Zheng, Qijing
Journal of Materials Chemistry A, Vol. 7, Issue 48
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Title: Localized diabatization applied to excitons in molecular crystals

Abstract

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Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston‐Ruedenberg and Boys localization methods journal, November 1974

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Electronic non-adiabatic transitions derivation of the general adiabatic-diabatic transformation matrix journal, July 1980

A unified theory for charge-carrier transport in organic crystals journal, March 2008

Fragment transition density method to calculate electronic coupling for excitation energy transfer journal, June 2014

Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement journal, August 1975

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Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin journal, April 2003

Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1) journal, April 2003

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The mediated excitation energy transfer: Effects of bridge polarizability journal, August 2008

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Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems journal, May 2009

On the Construction of Diabatic Bases Using Molecular Properties. Rigorous Results in the Vicinity of a Conical Intersection journal, October 1998

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions journal, June 2009

The merits of the frozen-density embedding scheme to model solvatochromic shifts journal, March 2005

Dynamical linear response of TDDFT with LDA + U functional: Strongly hybridized Frenkel excitons in NiO journal, August 2010

The direct calculation of diabatic states based on configurational uniformity journal, January 2001

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Studies of Polaron Motion journal, April 2000

Maximally localized Wannier functions: Theory and applications text, January 2011

Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory text, January 2015

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The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings
journal, May 2015

Approximately diabatic states from block diagonalization of the electronic Hamiltonian
journal, December 1988

Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston‐Ruedenberg and Boys localization methods
journal, November 1974

Constructing diabatic representations using adiabatic and approximate diabatic data – Coping with diabolical singularities
journal, January 2016

Studies of polaron motion
journal, November 1959

A quantum chemical determination of diabatic states
journal, September 1993

Plasmons in Molecules
journal, January 2013

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data
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Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods
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journal, October 2002

Excited-State Properties of Molecular Solids from First Principles
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Theory and Applications of Generalized Pipek–Mezey Wannier Functions
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Analysis of Electronic Transitions as the Difference of Electron Attachment and Detachment Densities
journal, September 1995

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization ^†
journal, August 2010

Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
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On the adiabatic to diabatic states transformation in the presence of a conical intersection: A most diabatic basis from the solution to a Poisson’s equation. I
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Electronic non-adiabatic transitions derivation of the general adiabatic-diabatic transformation matrix
journal, July 1980

A unified theory for charge-carrier transport in organic crystals
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Fragment transition density method to calculate electronic coupling for excitation energy transfer
journal, June 2014

Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement
journal, August 1975

Modelling charge transfer reactions with the frozen density embedding formalism
journal, December 2011

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization
journal, December 2008

Determination of diabatic states through enforcement of configurational uniformity
journal, October 1997

Analytical results for semiconductor quantum-well wire: Plasmons, shallow impurity states, and mobility
journal, April 1990

Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
journal, April 2003

Extension of the fourfold way for calculation of global diabatic potential energy surfaces of complex, multiarrangement, non-Born–Oppenheimer systems: Application to HNCO(S0,S1)
journal, April 2003

Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements
journal, January 1996

The mediated excitation energy transfer: Effects of bridge polarizability
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Frozen density functional approach for ab initio calculations of solvated molecules
journal, July 1993

Beyond Förster Resonance Energy Transfer in Biological and Nanoscale Systems
journal, May 2009

On the Construction of Diabatic Bases Using Molecular Properties. Rigorous Results in the Vicinity of a Conical Intersection
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The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
journal, June 2009

The merits of the frozen-density embedding scheme to model solvatochromic shifts
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Dynamical linear response of TDDFT with $LDA + U$ functional: Strongly hybridized Frenkel excitons in NiO
journal, August 2010

The direct calculation of diabatic states based on configurational uniformity
journal, January 2001

Characterization of the Short-Range Couplings in Excitation Energy Transfer
journal, January 2008

Time-Dependent Density-Functional Theory
book, December 2011

Studies of Polaron Motion
journal, April 2000

Maximally localized Wannier functions: Theory and applications
text, January 2011

Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
text, January 2015

Exciton band structure in two-dimensional materials
text, January 2015

Theory and applications of generalized Pipek--Mezey Wannier functions
text, January 2016

Maximally-localized Wannier functions for entangled energy bands
text, January 2001

Excitonic effects in solids described by time-dependent density functional theory
text, January 2001

Diabatic Hamiltonian construction in van der Waals heterostructure complexes
journal, January 2019

Diabatic Hamiltonian Construction in van der Waals heterostructure complexes
preprint, January 2019