Importance of self-interaction-error removal in density functional calculations on water cluster anions

Vargas, Jorge; Ufondu, Peter; Baruah, Tunna; Yamamoto, Yoh; Jackson, Koblar A.; Zope, Rajendra R.

doi:10.1039/c9cp06106a

Title: Importance of self-interaction-error removal in density functional calculations on water cluster anions

Abstract

Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy.more »« less

Authors:

^[1]; Ufondu, Peter ^[1];

^[2];

^[1];

^[3];

^[2]

Univ. of Texas at El Paso, TX (United States). Dept. of Physics
Univ. of Texas at El Paso, TX (United States). Dept. of Physics. Computational Science Program
Central Michigan Univ., Mount Pleasant, MI (United States). Physics Dept. Science of Advanced Materials Program

Publication Date:: Mon Dec 16 00:00:00 EST 2019

Research Org.:: Univ. of Texas at El Paso, TX (United States); Central Michigan Univ., Mount Pleasant, MI (United States)

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

OSTI Identifier:: 1801722

Alternate Identifier(s):: OSTI ID: 1581027

Grant/Contract Number:: SC0006818; SC0018331

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 22; Journal Issue: 7; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., and Zope, Rajendra R. Importance of self-interaction-error removal in density functional calculations on water cluster anions.  United States: N. p., 2019. 
Web.  doi:10.1039/c9cp06106a.

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                    Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., & Zope, Rajendra R. Importance of self-interaction-error removal in density functional calculations on water cluster anions.  United States.  https://doi.org/10.1039/c9cp06106a

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                    Vargas, Jorge, Ufondu, Peter, Baruah, Tunna, Yamamoto, Yoh, Jackson, Koblar A., and Zope, Rajendra R. Mon .  
"Importance of self-interaction-error removal in density functional calculations on water cluster anions".  United States.  https://doi.org/10.1039/c9cp06106a.  https://www.osti.gov/servlets/purl/1801722.

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@article{osti_1801722,

  title        = {Importance of self-interaction-error removal in density functional calculations on water cluster anions},

  author       = {Vargas, Jorge and Ufondu, Peter and Baruah, Tunna and Yamamoto, Yoh and Jackson, Koblar A. and Zope, Rajendra R.},

  abstractNote = {Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew–Zunger self-interaction correction (SIC) method using Fermi-Löwdin orbitals, we assess the effect of self-interaction error on the vertical detachment energies of water cluster anions with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, and the strongly constrained and appropriately normed (SCAN) meta-GGA functionals. Our results show that for the relative energies of isomers with respect to reference CCSD(T) values, the uncorrected SCAN functional has the smallest deviation of 21 meV, better than that for the MP2 method. The performance of SIC-SCAN is comparable to that of MP2 and is better than SIC-LSDA and SIC-PBE, but it reverses the ordering of the two lowest isomers for water hexamer anions. Removing self interaction error (SIE) corrects the tendency of LSDA, PBE, and SCAN to over-bind the extra electron. The vertical detachment energies (VDEs) of water cluster anions, obtained from the total energy differences of corresponding anion and neutral clusters, are significantly improved by removing self-interaction and are better than the hybrid B3LYP functional, but fall short of MP2 accuracy. Removing SIE results in substantial improvement in the position of the eigenvalue of the extra electron. The negative of the highest occupied eigenvalue after SIC provides an excellent approximation to the VDE, especially for SIC-PBE where the mean absolute error with respect to CCSD(T) is only 17 meV, the best among all approximations compared in this work.},

  doi          = {10.1039/c9cp06106a},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 7,

  volume       = 22,

  place        = {United States},

  year         = {Mon Dec 16 00:00:00 EST 2019},

  month        = {Mon Dec 16 00:00:00 EST 2019}

}

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DOI: 10.1021/cr300144z

Theoretical models for solvated electrons
journal, February 1980

Feng, Da-Fei; Kevan, Larry
Chemical Reviews, Vol. 80, Issue 1
DOI: 10.1021/cr60323a001

The hydrated electron: quantum simulation of structure, spectroscopy, and dynamics
journal, July 1988

Rossky, Peter J.; Schnitker, Jurgen
The Journal of Physical Chemistry, Vol. 92, Issue 15
DOI: 10.1021/j100326a009

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

Löwdin, Per‐Olov
The Journal of Chemical Physics, Vol. 18, Issue 3
DOI: 10.1063/1.1747632

Communication: Self-interaction correction with unitary invariance in density functional theory
journal, March 2014

Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P.
The Journal of Chemical Physics, Vol. 140, Issue 12
DOI: 10.1063/1.4869581

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings
journal, October 2018

Joshi, Rajendra P.; Trepte, Kai; Withanage, Kushantha P. K.
The Journal of Chemical Physics, Vol. 149, Issue 16
DOI: 10.1063/1.5050809

Characterization of Excess Electrons in Water-Cluster Anions by Quantum Simulations
journal, August 2005

Turi, L.
Science, Vol. 309, Issue 5736
DOI: 10.1126/science.1115808

Works referencing / citing this record:

Self-Interaction Correction in Water-Ion Clusters
text, January 2020

Wagle, Kamal; Santra, Biswajit; Bhattarai, Puskar
arXiv
DOI: 10.48550/arxiv.2012.13469

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Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

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Systems with weakly bound extra electrons impose great challenges to semilocal density functional approximations (DFAs), which suffer from self-interaction errors. Small ammonia clusters are one such example of weakly bound anions where the extra electron is weakly bound. We applied two self-interaction correction (SIC) schemes, viz., the well-known Perdew–Zunger and the recently developed locally scaled SIC (LSIC) with the local spin density approximation (LSDA), Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and the SCAN meta-GGA functionals to calculate the vertical detachment energies (VDEs) of small ammonia cluster anions (NH3)n–. Our results show that the LSIC significantly reduces the errors in calculationsmore »« less
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Title: Importance of self-interaction-error removal in density functional calculations on water cluster anions

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H 2 O) 20 - and (H 2 O) 24 - journal, June 2005

On the limited memory BFGS method for large scale optimization journal, August 1989

On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method journal, June 2018

A reexamination of exchange energy functionals journal, October 1999

Photoelectron spectroscopy of hydrated electron cluster anions, (H 2 O) − n =2–69 journal, March 1990

The hydrated electron: quantum simulation of structure, spectroscopy, and dynamics journal, July 1988

Origin of the magic numbers of water clusters with an excess electron journal, January 2005

Observation of Large Water-Cluster Anions with Surface-Bound Excess Electrons journal, January 2005

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional journal, October 2019

Exact differential equation for the density and ionization energy of a many-particle system journal, November 1984

Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods journal, January 2000

Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction journal, March 1984

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory journal, February 2019

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy journal, December 1982

A new mixing of Hartree–Fock and local density‐functional theories journal, January 1993

Accurate forces in a local-orbital approach to the local-density approximation journal, August 1990

Understanding and Reducing Errors in Density Functional Calculations journal, August 2013

Low temperature photoelectron spectra of water cluster anions journal, October 2009

Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5 journal, July 2003

Density‐functional theory with self‐interaction correction: Application to the lithium molecule a) journal, March 1985

Comment on “Significance of the highest occupied Kohn-Sham eigenvalue” journal, December 1997

Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions journal, August 2018

Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies journal, December 1999

The Vibrational Spectrum of the Neutral (H 2 O) 6 Precursor to the “Magic” (H 2 O) 6 - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy journal, January 2004

Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances journal, January 2005

Do cosmic-ray-driven electron-induced reactions impact stratospheric ozone depletion and global climate change? journal, June 2011

Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network journal, April 1999

Theoretical Studies of Spectroscopy and Dynamics of Hydrated Electrons journal, September 2012

Ab initio theory and modeling of water journal, September 2017

Water dimer to pentamer with an excess electron: Ab initio study journal, December 1999

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr journal, October 2017

Identification of Two Distinct Electron Binding Motifs in the Anionic Water Clusters: A Vibrational Spectroscopic Study of the (H 2 O) 6 - Isomers journal, September 2005

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction journal, December 2019

Self-interaction corrections applied to Mg-porphyrin, C 60 , and pentacene molecules journal, April 2016

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings journal, October 2018

Theoretical models for solvated electrons journal, February 1980

Vibrational spectroscopy of hydrated electron clusters(H2O)15–50− via infrared multiple photon dissociation journal, May 2007

Negatively Charged Water Clusters, or the First Observation of Free Hydrated Electrons journal, August 1981

Ab initio treatment of (H2O)2- and (H2O)6- journal, January 1999

Optimization of Gaussian basis sets for density-functional calculations journal, October 1999

Photoelectron spectroscopy of the `missing' hydrated electron clusters (H2O)−n, n=3, 5, 8 and 9: Isomers and continuity with the dominant clusters n=6, 7 and ⩾11 journal, November 1998

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms journal, February 2015

Ab initio study of water hexamer anions journal, May 1996

Infrared Spectroscopy of the Hydrated Electron Clusters (H 2 O) n - , n = 6, 7: Evidence for Hydrogen Bonding to the Excess Electron journal, January 1996

Partially deuterated water dimers: Microwave spectra and structure journal, May 1980

Solvated electron structure in glassy matrixes journal, May 1981

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters journal, January 2006

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation journal, November 2018

Stretched or noded orbital densities and self-interaction correction in density functional theory journal, May 2019

The Hydrated Electron journal, May 2017

Theoretical Characterization of Four Distinct Isomer Types in Hydrated-Electron Clusters, and Proposed Assignments for Photoelectron Spectra of Water Cluster Anions journal, December 2011

Water clusters (H2O)n, n=6–8, in external electric fields journal, January 2008

Characterization of Excess Electrons in Water-Cluster Anions by Quantum Simulations journal, August 2005

How Do Small Water Clusters Bind an Excess Electron? journal, October 2004

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics journal, March 2018

Variational mesh for quantum-mechanical simulations journal, April 1990

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory journal, November 2019

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states journal, February 2012

Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA journal, April 2015

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory journal, October 2008

Isolating the Spectral Signatures of Individual Sites in Water Networks Using Vibrational Double-Resonance Spectroscopy of Cluster Isotopomers journal, July 2010

Ab initio studies of anionic clusters of water pentamer journal, August 2000

Photoelectron spectra of hydrated electron clusters vs. cluster size: connecting to bulk journal, January 2008

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

The Nature of a Wet Electron journal, February 1996

Infrared Spectrum and Structural Assignment of the Water Trimer Anion † journal, December 2005

Communication: Self-interaction correction with unitary invariance in density functional theory journal, March 2014

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme journal, October 2017

Potential energy landscape of the (H2O)6- cluster journal, June 2009

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density text, January 1988

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory text, January 2019

Understanding and reducing errors in density functional calculations text, January 2012

Strongly Constrained and Appropriately Normed Semilocal Density Functional preprint, January 2015

Ab initio theory and modeling of water text, January 2017

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory text, January 2019

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation journal, November 2018

Generalized Gradient Approximation Made Simple
journal, October 1996

Calculation of Electron Detachment Energies for Water Cluster Anions: An Appraisal of Electronic Structure Methods, with Application to (H 2 O) 20 - and (H 2 O) 24 -
journal, June 2005

On the limited memory BFGS method for large scale optimization
journal, August 1989

On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method
journal, June 2018

A reexamination of exchange energy functionals
journal, October 1999

Photoelectron spectroscopy of hydrated electron cluster anions, (H ₂ O) ⁻ _{n =2–69}
journal, March 1990

The hydrated electron: quantum simulation of structure, spectroscopy, and dynamics
journal, July 1988

Origin of the magic numbers of water clusters with an excess electron
journal, January 2005

Observation of Large Water-Cluster Anions with Surface-Bound Excess Electrons
journal, January 2005

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
journal, October 2019

Exact differential equation for the density and ionization energy of a many-particle system
journal, November 1984

Strategies for Massively Parallel Local-Orbital-Based Electronic Structure Methods
journal, January 2000

Local‐density Hartree–Fock theory of electronic states of molecules with self‐interaction correction
journal, March 1984

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory
journal, February 2019

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
journal, December 1982

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

Accurate forces in a local-orbital approach to the local-density approximation
journal, August 1990

Understanding and Reducing Errors in Density Functional Calculations
journal, August 2013

Low temperature photoelectron spectra of water cluster anions
journal, October 2009

Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5
journal, July 2003

Density‐functional theory with self‐interaction correction: Application to the lithium molecule ^a)
journal, March 1985

Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
journal, December 1997

Thermal Equilibration Controls H-Bonding and the Vertical Detachment Energy of Water Cluster Anions
journal, August 2018

Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
journal, December 1999

The Vibrational Spectrum of the Neutral (H 2 O) 6 Precursor to the “Magic” (H 2 O) 6 - Cluster Anion by Argon-Mediated, Population-Modulated Electron Attachment Spectroscopy
journal, January 2004

Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances
journal, January 2005

Do cosmic-ray-driven electron-induced reactions impact stratospheric ozone depletion and global climate change?
journal, June 2011

Infrared spectroscopy of negatively charged water clusters: Evidence for a linear network
journal, April 1999

Theoretical Studies of Spectroscopy and Dynamics of Hydrated Electrons
journal, September 2012

Ab initio theory and modeling of water
journal, September 2017

Water dimer to pentamer with an excess electron: Ab initio study
journal, December 1999

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr
journal, October 2017

Identification of Two Distinct Electron Binding Motifs in the Anionic Water Clusters: A Vibrational Spectroscopic Study of the (H 2 O) 6 - Isomers
journal, September 2005

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
journal, December 2019

Self-interaction corrections applied to Mg-porphyrin, C ₆₀ , and pentacene molecules
journal, April 2016

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings
journal, October 2018

Theoretical models for solvated electrons
journal, February 1980

Vibrational spectroscopy of hydrated electron clusters(H2O)15–50− via infrared multiple photon dissociation
journal, May 2007

Negatively Charged Water Clusters, or the First Observation of Free Hydrated Electrons
journal, August 1981

Ab initio treatment of (H2O)2- and (H2O)6-
journal, January 1999

Optimization of Gaussian basis sets for density-functional calculations
journal, October 1999

Photoelectron spectroscopy of the `missing' hydrated electron clusters (H2O)−n, n=3, 5, 8 and 9: Isomers and continuity with the dominant clusters n=6, 7 and ⩾11
journal, November 1998

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms
journal, February 2015

Ab initio study of water hexamer anions
journal, May 1996

Infrared Spectroscopy of the Hydrated Electron Clusters (H 2 O) n - , n = 6, 7: Evidence for Hydrogen Bonding to the Excess Electron
journal, January 1996

Partially deuterated water dimers: Microwave spectra and structure
journal, May 1980

Solvated electron structure in glassy matrixes
journal, May 1981

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters
journal, January 2006

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
journal, November 2018

Stretched or noded orbital densities and self-interaction correction in density functional theory
journal, May 2019

The Hydrated Electron
journal, May 2017

Theoretical Characterization of Four Distinct Isomer Types in Hydrated-Electron Clusters, and Proposed Assignments for Photoelectron Spectra of Water Cluster Anions
journal, December 2011

Water clusters (H2O)n, n=6–8, in external electric fields
journal, January 2008

Characterization of Excess Electrons in Water-Cluster Anions by Quantum Simulations
journal, August 2005

How Do Small Water Clusters Bind an Excess Electron?
journal, October 2004

Anionic water pentamer and hexamer clusters: An extensive study of structures and energetics
journal, March 2018

Variational mesh for quantum-mechanical simulations
journal, April 1990

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory
journal, November 2019

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states
journal, February 2012

Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA
journal, April 2015

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory
journal, October 2008

Isolating the Spectral Signatures of Individual Sites in Water Networks Using Vibrational Double-Resonance Spectroscopy of Cluster Isotopomers
journal, July 2010

Ab initio studies of anionic clusters of water pentamer
journal, August 2000

Photoelectron spectra of hydrated electron clusters vs. cluster size: connecting to bulk
journal, January 2008

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

The Nature of a Wet Electron
journal, February 1996

Infrared Spectrum and Structural Assignment of the Water Trimer Anion ^†
journal, December 2005

Communication: Self-interaction correction with unitary invariance in density functional theory
journal, March 2014

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme
journal, October 2017

Potential energy landscape of the (H2O)6- cluster
journal, June 2009

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
text, January 2019

Understanding and reducing errors in density functional calculations
text, January 2012

Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015

Ab initio theory and modeling of water
text, January 2017

Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
text, January 2019

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
journal, November 2018

Theoretical Studies of Spectroscopy and Dynamics of Hydrated Electrons
journal, September 2012

Theoretical models for solvated electrons
journal, February 1980

The hydrated electron: quantum simulation of structure, spectroscopy, and dynamics
journal, July 1988