Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

Goldey, Matthew B.; Brawand, Nicholas P.; Voros, Marton; Galli, Giulia

doi:10.1021/acs.jctc.7b00088

Title: Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

Abstract

The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks. As a result, we show that some of these methods give unphysical results for thermally disordered configurations, while CDFT proves to be a viable and robust approach.

Authors:

^[1];

^[2]; Galli, Giulia ^[3]

Univ. of Chicago, Chicago, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)

Publication Date:: Thu Apr 20 00:00:00 EDT 2017

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1371760

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Theory and Computation

Additional Journal Information:: Journal Volume: 13; Journal Issue: 6; Journal ID: ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Goldey, Matthew B., Brawand, Nicholas P., Voros, Marton, and Galli, Giulia. Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jctc.7b00088.

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                    Goldey, Matthew B., Brawand, Nicholas P., Voros, Marton, & Galli, Giulia. Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory.  United States.  https://doi.org/10.1021/acs.jctc.7b00088

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                    Goldey, Matthew B., Brawand, Nicholas P., Voros, Marton, and Galli, Giulia. Thu .  
"Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory".  United States.  https://doi.org/10.1021/acs.jctc.7b00088.  https://www.osti.gov/servlets/purl/1371760.

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@article{osti_1371760,

  title        = {Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory},

  author       = {Goldey, Matthew B. and Brawand, Nicholas P. and Voros, Marton and Galli, Giulia},

  abstractNote = {The in silico design of novel complex materials for energy conversion requires accurate, ab initio simulation of charge transport. In this work, we present an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime. We verify our implementation against literature results for molecular systems, and we discuss the dependence of results on numerical parameters and the choice of localization potentials. In addition, we compare CDFT results with those of other commonly used methods for simulating charge transport between nanoscale building blocks. As a result, we show that some of these methods give unphysical results for thermally disordered configurations, while CDFT proves to be a viable and robust approach.},

  doi          = {10.1021/acs.jctc.7b00088},

  journal      = {Journal of Chemical Theory and Computation},

  number       = 6,

  volume       = 13,

  place        = {United States},

  year         = {Thu Apr 20 00:00:00 EDT 2017},

  month        = {Thu Apr 20 00:00:00 EDT 2017}

}

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Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H₂O)₂⁺ in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electronmore »« less
https://doi.org/10.1021/acs.jctc.2c00284

Full Text Available
Mechanisms of interfacial reactivity in near surface and extreme environments

Technical Report Chen, Ying ; Balaska, Eric ; Weare, John ; ...

The local water structure surrounding ions in aqueous solutions greatly affects their chemical properties such as reaction rates, ion association, and proton and electron transport. These properties result in the behavior of ions in natural aqueous environments. For example ore transport is facilitated by chloride ion pair formation and the reaction of ions in an interface is strongly dependent on the dehydration of the ion hydration shell. We are developing the use of high-resolution XAFS observations and 1st principles based MD-XAFS analysis (spectra simulated using 1st principle methods with no adjustable parameters, AIMD) to interpret the solution properties of stronglymore »« less
https://doi.org/10.2172/1338949

Full Text Available
Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Journal Article Gillet, Natacha ; Berstis, Laura ; Wu, Xiaojing ; ... - Journal of Chemical Theory and Computation

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore »« less
Cited by 44
https://doi.org/10.1021/acs.jctc.6b00564

Full Text Available
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

Journal Article Li, Chenghan ; Voth, Gregory A. - Journal of Chemical Theory and Computation

Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport processes in various environments. However, due to the high computational cost of such methods, achieving sufficient sampling of rare events involving excess proton motion—especially when Grotthuss proton shuttling is involved—usually requires enhanced free energy sampling methods to obtain informative results. Moreover, an appropriate collective variable (CV) that describes the effective position of the net positive charge defect associated with an excess proton is essential both for tracking the trajectory of the defect and for the free energy sampling ofmore »« less
https://doi.org/10.1021/acs.jctc.1c00609
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods

Journal Article Ratcliff, Laura E. ; Grisanti, Luca ; Genovese, Luigi ; ... - Journal of Chemical Theory and Computation

A fast and accurate scheme has been developed to evaluate two key molecular parameters (on-site energies and transfer integrals) that govern charge transport in organic supramolecular architecture devices. The scheme is based on a constrained density functional theory (CDFT) approach implemented in the linear-scaling BigDFT code that exploits a wavelet basis set. The method has been applied to model disordered structures generated by force-field simulations. Finally, the role of the environment on the transport parameters has been taken into account by building large clusters around the active molecules involved in the charge transfer.
https://doi.org/10.1021/acs.jctc.5b00057

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Title: Charge transport in nanostructured materials: Implementation and verification of constrained density functional theory

Abstract

Citation Formats

Prospects of Nanoscience with Nanocrystals journal, January 2015

Charge transport in Si nanocrystal/SiO 2 superlattices journal, April 2013

Strategies for the Controlled Electronic Doping of Colloidal Quantum Dot Solids journal, January 2016

Charge transport in nanocrystalline SiC with and without embedded Si nanocrystals journal, May 2015

Charge transport in strongly coupled quantum dot solids journal, November 2015

Novel silicon phases and nanostructures for solar energy conversion journal, December 2016

Hybrid Silicon Nanocrystal−Organic Light-Emitting Devices for Infrared Electroluminescence journal, March 2010

Silicon nanostructures for photonics and photovoltaics journal, January 2014

Ab initio study on oxidized silicon clusters and silicon nanocrystals embedded in Si O 2 : Beyond the quantum confinement effect journal, January 2005

A Charge-Orbital Balance Picture of Doping in Colloidal Quantum Dot Solids journal, August 2012

Size Dependence of the Multiple Exciton Generation Rate in CdSe Quantum Dots journal, March 2011

Dangling Bond Defects: The Critical Roadblock to Efficient Photoconversion in Hybrid Quantum Dot Solar Cells journal, December 2013

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation journal, June 2014

Large Scale GW Calculations journal, May 2015

Defect States and Charge Transport in Quantum Dot Solids journal, January 2017

Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems journal, October 2016

Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives journal, September 2016

Kadanoff-Baym approach to quantum transport through interacting nanoscale systems: From the transient to the steady-state regime journal, September 2009

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis journal, January 2014

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2 journal, August 2015

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal, December 2016

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport journal, September 2014

TranSIESTA: A Spice for Molecular Electronics journal, December 2003

First-principles dynamics of electrons and phonons* journal, November 2016

Charge Transport in Disordered Organic Photoconductors a Monte Carlo Simulation Study journal, January 1993

Monte Carlo modeling of transport in PbSe nanocrystal films journal, November 2013

Electron transfer reactions in chemistry. Theory and experiment journal, July 1993

Controlling the flow of spin and charge in nanoscopic topological insulators journal, February 2016

Crossover from quantum to classical transport journal, February 2015

Charge Transport in Disordered Organic Materials and Its Relevance to Thin-Film Devices: A Tutorial Review journal, May 2009

Charge transport in organic crystals: Theory and modelling journal, November 2010

Charge transport in high mobility molecular semiconductors: classical models and new theories journal, January 2011

Charge Transport in Organic Semiconductors book, January 2011

Charge Transport in Organic Semiconductors journal, April 2007

Constrained Density Functional Theory journal, November 2011

Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods journal, June 1997

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

Charge transport in organic crystals: interplay of band transport, hopping and electron–phonon scattering journal, February 2010

Mobility edge phenomenon in a Hubbard chain: A mean field study journal, July 2013

Band Anticrossing in GaInNAs Alloys journal, February 1999

Metal–insulator transition in films of doped semiconductor nanocrystals journal, November 2015

Proof that ∂ E ∂ n i = ε in density-functional theory journal, December 1978

Ground States of Constrained Systems: Application to Cerium Impurities journal, December 1984

Perturbed ground state method for electron transfer journal, November 1999

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer journal, May 2006

Extracting electron transfer coupling elements from constrained density functional theory journal, October 2006

Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory journal, July 2006

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation journal, February 2006

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions journal, January 2009

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set journal, December 2010

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics journal, March 2010

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex journal, March 2010

Linear Scaling Constrained Density Functional Theory in CONQUEST journal, March 2011

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling journal, January 2012

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods journal, April 2015

Constrained density functional for noncollinear magnetism journal, February 2015

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions journal, January 2017

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method journal, October 2016

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions journal, May 2016

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules journal, September 2014

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations journal, March 2014

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM) journal, March 2013

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures journal, January 2012

Constrained density functional theory applied to electron tunnelling between defects in MgO journal, January 2013

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport journal, January 2016

Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles journal, November 2016

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes journal, March 2004

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Bonded-atom fragments for describing molecular charge densities journal, January 1977

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals journal, March 1950

Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory journal, January 2016

Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces journal, November 2006

Optimized norm-conserving Vanderbilt pseudopotentials journal, August 2013

Optimization algorithm for the generation of ONCV pseudopotentials journal, November 2015

Efficient pseudopotentials for plane-wave calculations journal, January 1991

Generalized Gradient Approximation Made Simple journal, October 1996

Prospects of Nanoscience with Nanocrystals
journal, January 2015

Charge transport in Si nanocrystal/SiO ₂ superlattices
journal, April 2013

Strategies for the Controlled Electronic Doping of Colloidal Quantum Dot Solids
journal, January 2016

Charge transport in nanocrystalline SiC with and without embedded Si nanocrystals
journal, May 2015

Charge transport in strongly coupled quantum dot solids
journal, November 2015

Novel silicon phases and nanostructures for solar energy conversion
journal, December 2016

Hybrid Silicon Nanocrystal−Organic Light-Emitting Devices for Infrared Electroluminescence
journal, March 2010

Silicon nanostructures for photonics and photovoltaics
journal, January 2014

Ab initio study on oxidized silicon clusters and silicon nanocrystals embedded in $Si O_{2}$ : Beyond the quantum confinement effect
journal, January 2005

A Charge-Orbital Balance Picture of Doping in Colloidal Quantum Dot Solids
journal, August 2012

Size Dependence of the Multiple Exciton Generation Rate in CdSe Quantum Dots
journal, March 2011

Dangling Bond Defects: The Critical Roadblock to Efficient Photoconversion in Hybrid Quantum Dot Solar Cells
journal, December 2013

Ab Initio Optoelectronic Properties of Silicon Nanoparticles: Excitation Energies, Sum Rules, and Tamm–Dancoff Approximation
journal, June 2014

Large Scale GW Calculations
journal, May 2015

Defect States and Charge Transport in Quantum Dot Solids
journal, January 2017

Generalization of Dielectric-Dependent Hybrid Functionals to Finite Systems
journal, October 2016

Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives
journal, September 2016

Kadanoff-Baym approach to quantum transport through interacting nanoscale systems: From the transient to the steady-state regime
journal, September 2009

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
journal, January 2014

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and ${MoS}_{2}$
journal, August 2015

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016

GOLLUM: a next-generation simulation tool for electron, thermal and spin transport
journal, September 2014

TranSIESTA: A Spice for Molecular Electronics
journal, December 2003

First-principles dynamics of electrons and phonons*
journal, November 2016

Charge Transport in Disordered Organic Photoconductors a Monte Carlo Simulation Study
journal, January 1993

Monte Carlo modeling of transport in PbSe nanocrystal films
journal, November 2013

Electron transfer reactions in chemistry. Theory and experiment
journal, July 1993

Controlling the flow of spin and charge in nanoscopic topological insulators
journal, February 2016

Crossover from quantum to classical transport
journal, February 2015

Charge Transport in Disordered Organic Materials and Its Relevance to Thin-Film Devices: A Tutorial Review
journal, May 2009

Charge transport in organic crystals: Theory and modelling
journal, November 2010

Charge transport in high mobility molecular semiconductors: classical models and new theories
journal, January 2011

Charge Transport in Organic Semiconductors
book, January 2011

Charge Transport in Organic Semiconductors
journal, April 2007

Constrained Density Functional Theory
journal, November 2011

Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken–Hush and block diagonalization methods
journal, June 1997

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

Charge transport in organic crystals: interplay of band transport, hopping and electron–phonon scattering
journal, February 2010

Mobility edge phenomenon in a Hubbard chain: A mean field study
journal, July 2013

Band Anticrossing in GaInNAs Alloys
journal, February 1999

Metal–insulator transition in films of doped semiconductor nanocrystals
journal, November 2015

Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory
journal, December 1978

Ground States of Constrained Systems: Application to Cerium Impurities
journal, December 1984

Perturbed ground state method for electron transfer
journal, November 1999

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
journal, May 2006

Extracting electron transfer coupling elements from constrained density functional theory
journal, October 2006

Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory
journal, July 2006

Diabatic free energy curves and coordination fluctuations for the aqueous Ag+∕Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation
journal, February 2006

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
journal, January 2009

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set
journal, December 2010

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
journal, March 2010

Computational approaches to charge transfer excitations in a zinc tetraphenylporphyrin and C70 complex
journal, March 2010

Linear Scaling Constrained Density Functional Theory in CONQUEST
journal, March 2011

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling
journal, January 2012

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
journal, April 2015

Constrained density functional for noncollinear magnetism
journal, February 2015

Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions
journal, January 2017

Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method
journal, October 2016

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
journal, May 2016

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules
journal, September 2014

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations
journal, March 2014

On the Inapplicability of Electron-Hopping Models for the Organic Semiconductor Phenyl-C61-butyric Acid Methyl Ester (PCBM)
journal, March 2013

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures
journal, January 2012

Constrained density functional theory applied to electron tunnelling between defects in MgO
journal, January 2013

Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport
journal, January 2016

Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles
journal, November 2016

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Bonded-atom fragments for describing molecular charge densities
journal, January 1977

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals
journal, March 1950

Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
journal, January 2016

Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
journal, November 2006

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Generalized Gradient Approximation Made Simple
journal, October 1996

A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
journal, February 1999

Reproducibility in density functional theory calculations of solids
journal, March 2016

A multicenter numerical integration scheme for polyatomic molecules
journal, February 1988