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Title: Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1507619
Grant/Contract Number:  
SC0018096
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Bajaj, Akash, Liu, Fang, and Kulik, Heather J. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. United States: N. p., 2019. Web. doi:10.1063/1.5091563.
Bajaj, Akash, Liu, Fang, & Kulik, Heather J. Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT. United States. doi:10.1063/1.5091563.
Bajaj, Akash, Liu, Fang, and Kulik, Heather J. Sun . "Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT". United States. doi:10.1063/1.5091563.
@article{osti_1507619,
title = {Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT},
author = {Bajaj, Akash and Liu, Fang and Kulik, Heather J.},
abstractNote = {},
doi = {10.1063/1.5091563},
journal = {Journal of Chemical Physics},
number = 15,
volume = 150,
place = {United States},
year = {2019},
month = {4}
}

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Works referenced in this record:

Communication: A density functional with accurate fractional-charge and fractional-spin behaviour for s -electrons
journal, August 2011

  • Johnson, Erin R.; Contreras-García, Julia
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3630117

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
journal, March 2012


Describing Anions by Density Functional Theory: Fractional Electron Affinity
journal, August 2010

  • Jensen, Frank
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 9
  • DOI: 10.1021/ct1003324

Self-interaction error of local density functionals for alkali–halide dissociation
journal, April 2006


Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains
journal, December 2012

  • Zheng, Xiao; Liu, Min; Johnson, Erin R.
  • The Journal of Chemical Physics, Vol. 137, Issue 21
  • DOI: 10.1063/1.4768673

A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
journal, April 1994


Communication: Two types of flat-planes conditions in density functional theory
journal, July 2016

  • Yang, Xiaotian Derrick; Patel, Anand H. G.; Miranda-Quintana, Ramón Alain
  • The Journal of Chemical Physics, Vol. 145, Issue 3
  • DOI: 10.1063/1.4958636

Density functionals for static, dynamical, and strong correlation
journal, February 2013

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790598

Perspective: Treating electron over-delocalization with the DFT+U method
journal, June 2015

  • Kulik, Heather J.
  • The Journal of Chemical Physics, Vol. 142, Issue 24
  • DOI: 10.1063/1.4922693

Fractional spins and static correlation error in density functional theory
journal, September 2008

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 129, Issue 12
  • DOI: 10.1063/1.2987202

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+
journal, October 2008

  • Kulik, Heather J.; Marzari, Nicola
  • The Journal of Chemical Physics, Vol. 129, Issue 13
  • DOI: 10.1063/1.2987444

Density functional theory is straying from the path toward the exact functional
journal, January 2017

  • Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei
  • Science, Vol. 355, Issue 6320
  • DOI: 10.1126/science.aah5975

Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
journal, October 2017

  • Gani, Terry Z. H.; Kulik, Heather J.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 11
  • DOI: 10.1021/acs.jctc.7b00848

Insights into Current Limitations of Density Functional Theory
journal, August 2008


Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
journal, November 2016

  • Gani, Terry Z. H.; Kulik, Heather J.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00937

Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
journal, November 2006

  • Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
  • The Journal of Chemical Physics, Vol. 125, Issue 19
  • DOI: 10.1063/1.2387954

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis
journal, June 2018

  • Mahler, Andrew; Janesko, Benjamin G.; Moncho, Salvador
  • The Journal of Chemical Physics, Vol. 148, Issue 24
  • DOI: 10.1063/1.5032218

Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game
journal, August 2017

  • Janesko, Benjamin G.; Proynov, Emil; Kong, Jing
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 17
  • DOI: 10.1021/acs.jpclett.7b02023

Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
journal, July 2017

  • Brumboiu, Iulia Emilia; Prokopiou, Georgia; Kronik, Leeor
  • The Journal of Chemical Physics, Vol. 147, Issue 4
  • DOI: 10.1063/1.4993623

A long-range correction scheme for generalized-gradient-approximation exchange functionals
journal, August 2001

  • Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi
  • The Journal of Chemical Physics, Vol. 115, Issue 8
  • DOI: 10.1063/1.1383587

Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins
journal, June 2018

  • Margraf, Johannes T.; Bartlett, Rodney
  • The Journal of Chemical Physics, Vol. 148, Issue 22
  • DOI: 10.1063/1.5040164

Challenges for Density Functional Theory
journal, December 2011

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200107z

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
journal, November 2017

  • Bajaj, Akash; Janet, Jon Paul; Kulik, Heather J.
  • The Journal of Chemical Physics, Vol. 147, Issue 19
  • DOI: 10.1063/1.5008981

On Koopmans’ theorem in density functional theory
journal, November 2010

  • Tsuneda, Takao; Song, Jong-Won; Suzuki, Satoshi
  • The Journal of Chemical Physics, Vol. 133, Issue 17
  • DOI: 10.1063/1.3491272

Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4869598

Perspective: Kohn-Sham density functional theory descending a staircase
journal, October 2016

  • Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 145, Issue 13
  • DOI: 10.1063/1.4963168

Many-electron self-interaction and spin polarization errors in local hybrid density functionals
journal, October 2010

  • Haunschild, Robin; Henderson, Thomas M.; Jiménez-Hoyos, Carlos A.
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3478534

Software update: the ORCA program system, version 4.0: Software update
journal, July 2017

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
  • DOI: 10.1002/wcms.1327

Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]
journal, June 2005

  • Ganzenmüller, Georg; Berkaïne, Nabil; Fouqueau, Antony
  • The Journal of Chemical Physics, Vol. 122, Issue 23
  • DOI: 10.1063/1.1927081

Density Functional Theory with Correct Long-Range Asymptotic Behavior
journal, February 2005


Spin Propensities of Octahedral Complexes From Density Functional Theory
journal, April 2015

  • Mortensen, Sara R.; Kepp, Kasper P.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 17
  • DOI: 10.1021/acs.jpca.5b01626

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
journal, September 2012

  • Droghetti, A.; Alfè, D.; Sanvito, S.
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4752411

One- and many-electron self-interaction error in local and global hybrid functionals
journal, April 2016


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


Impact of the Kohn–Sham Delocalization Error on the 4f Shell Localization and Population in Lanthanide Complexes
journal, June 2016

  • Duignan, Thomas J.; Autschbach, Jochen
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 7
  • DOI: 10.1021/acs.jctc.6b00238

Extreme density-driven delocalization error for a model solvated-electron system
journal, November 2013

  • Johnson, Erin R.; Otero-de-la-Roza, A.; Dale, Stephen G.
  • The Journal of Chemical Physics, Vol. 139, Issue 18
  • DOI: 10.1063/1.4829642

Global and local curvature in density functional theory
journal, August 2016

  • Zhao, Qing; Ioannidis, Efthymios I.; Kulik, Heather J.
  • The Journal of Chemical Physics, Vol. 145, Issue 5
  • DOI: 10.1063/1.4959882

Perspective on density functional theory
journal, April 2012

  • Burke, Kieron
  • The Journal of Chemical Physics, Vol. 136, Issue 15
  • DOI: 10.1063/1.4704546

Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
journal, October 2000

  • Krylov, Anna I.; Sherrill, C. David; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 113, Issue 16
  • DOI: 10.1063/1.1311292

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory
journal, October 2015

  • Peach, Michael J. G.; Teale, Andrew M.; Helgaker, Trygve
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00804

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015


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

Assessment of a long-range corrected hybrid functional
journal, December 2006

  • Vydrov, Oleg A.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 125, Issue 23
  • DOI: 10.1063/1.2409292

Development of exchange-correlation functionals with minimal many-electron self-interaction error
journal, May 2007

  • Cohen, Aron J.; Mori-Sánchez, Paula; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 126, Issue 19
  • DOI: 10.1063/1.2741248

HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
journal, January 2017


Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
journal, October 2018


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

  • Withanage, Kushantha P. K.; Trepte, Kai; Peralta, Juan E.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 8
  • DOI: 10.1021/acs.jctc.8b00344

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
journal, January 2018

  • Zhao, Qing; Kulik, Heather J.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 2
  • DOI: 10.1021/acs.jctc.7b01061

Assessment of Tuning Methods for Enforcing Approximate Energy Linearity in Range-Separated Hybrid Functionals
journal, September 2013

  • Gledhill, Jonathan D.; Peach, Michael J. G.; Tozer, David J.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400592a

Range Separation and Local Hybridization in Density Functional Theory
journal, December 2008

  • Henderson, Thomas M.; Janesko, Benjamin G.; Scuseria, Gustavo E.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 49
  • DOI: 10.1021/jp806573k

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering
journal, October 2016

  • Ioannidis, Efthymios I.; Kulik, Heather J.
  • The Journal of Physical Chemistry A, Vol. 121, Issue 4
  • DOI: 10.1021/acs.jpca.6b11930

Improved DFT Potential Energy Surfaces via Improved Densities
journal, September 2015

  • Kim, Min-Cheol; Park, Hansol; Son, Suyeon
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 19
  • DOI: 10.1021/acs.jpclett.5b01724

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
journal, February 2012

  • Srebro, Monika; Autschbach, Jochen
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 5
  • DOI: 10.1021/jz201685r

Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals
journal, November 2014

  • Lehtola, Susi; Jónsson, Hannes
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500637x

Curvature and Frontier Orbital Energies in Density Functional Theory
journal, December 2012

  • Stein, Tamar; Autschbach, Jochen; Govind, Niranjan
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz3015937

Towards quantifying the role of exact exchange in predictions of transition metal complex properties
journal, July 2015

  • Ioannidis, Efthymios I.; Kulik, Heather J.
  • The Journal of Chemical Physics, Vol. 143, Issue 3
  • DOI: 10.1063/1.4926836

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?
journal, April 2017

  • Brorsen, Kurt R.; Yang, Yang; Pak, Michael V.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 9
  • DOI: 10.1021/acs.jpclett.7b00774

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
journal, July 2008

  • Teale, Andrew M.; De Proft, Frank; Tozer, David J.
  • The Journal of Chemical Physics, Vol. 129, Issue 4
  • DOI: 10.1063/1.2961035

Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
journal, March 2007

  • Ruzsinszky, Adrienn; Perdew, John P.; Csonka, Gábor I.
  • The Journal of Chemical Physics, Vol. 126, Issue 10
  • DOI: 10.1063/1.2566637

Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
journal, October 1997

  • Bally, Thomas; Sastry, G. Narahari
  • The Journal of Physical Chemistry A, Vol. 101, Issue 43
  • DOI: 10.1021/jp972378y

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

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

  • Martyna, Glenn J.; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.477923

Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes
journal, July 2017

  • Duignan, Thomas J.; Autschbach, Jochen; Batista, Enrique
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 8
  • DOI: 10.1021/acs.jctc.7b00526

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems
journal, July 2013

  • Himmetoglu, Burak; Floris, Andrea; de Gironcoli, Stefano
  • International Journal of Quantum Chemistry, Vol. 114, Issue 1
  • DOI: 10.1002/qua.24521

Fractional charge and spin errors in self-consistent Green’s function theory
journal, May 2015

  • Phillips, Jordan J.; Kananenka, Alexei A.; Zgid, Dominika
  • The Journal of Chemical Physics, Vol. 142, Issue 19
  • DOI: 10.1063/1.4921259

Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory
journal, October 2005

  • Tozer, David J.; De Proft, Frank
  • The Journal of Physical Chemistry A, Vol. 109, Issue 39
  • DOI: 10.1021/jp053504y

Spin-State Energetics of Fe Complexes from an Optimally Tuned Range-Separated Hybrid Functional
journal, December 2017

  • Prokopiou, Georgia; Kronik, Leeor
  • Chemistry - A European Journal, Vol. 24, Issue 20
  • DOI: 10.1002/chem.201704014

A well-tempered density functional theory of electrons in molecules
journal, January 2007

  • Livshits, Ester; Baer, Roi
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 23
  • DOI: 10.1039/b617919c

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


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

  • Pederson, Mark R.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907592

Many-electron self-interaction error in approximate density functionals
journal, November 2006

  • Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 125, Issue 20
  • DOI: 10.1063/1.2403848

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations
journal, September 2017

  • Mezei, Pál D.; Csonka, Gábor I.; Kállay, Mihály
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00550

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties
journal, June 2014

  • Autschbach, Jochen; Srebro, Monika
  • Accounts of Chemical Research, Vol. 47, Issue 8
  • DOI: 10.1021/ar500171t

Describing strong correlation with fractional-spin correction in density functional theory
journal, September 2018

  • Su, Neil Qiang; Li, Chen; Yang, Weitao
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 39
  • DOI: 10.1073/pnas.1807095115

Fractional charge perspective on the band gap in density-functional theory
journal, March 2008


Communication: Avoiding unbound anions in density functional calculations
journal, May 2011

  • Kim, Min-Cheol; Sim, Eunji; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 134, Issue 17
  • DOI: 10.1063/1.3590364

Discontinuity of the exchange-correlation potential: Support for assumptions used to find it
journal, January 2008


Elimination of Spurious Fractional Charges in Dissociating Molecules by Correcting the Shape of Approximate Kohn–Sham Potentials
journal, October 2016

  • Komsa, Darya N.; Staroverov, Viktor N.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 11
  • DOI: 10.1021/acs.jctc.6b00798

A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
journal, August 1998

  • Zhang, Yingkai; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 109, Issue 7
  • DOI: 10.1063/1.476859

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
journal, April 2012

  • Kronik, Leeor; Stein, Tamar; Refaely-Abramson, Sivan
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 5
  • DOI: 10.1021/ct2009363

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
journal, April 2014

  • Körzdörfer, Thomas; Brédas, Jean-Luc
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500021t

Consistent structures and interactions by density functional theory with small atomic orbital basis sets
journal, August 2015

  • Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927476

Koopmans’ springs to life
journal, December 2009

  • Salzner, Ulrike; Baer, Roi
  • The Journal of Chemical Physics, Vol. 131, Issue 23
  • DOI: 10.1063/1.3269030