Reviews of and Perspectives on Density Functional Theory (Poll)


  • L. Goerigk, and N. Mehta
    "A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User*"
    Aust. J. Chem. 2019, 72, 563-573 [abstract]
    DOI: 10.1071/CH19023


  • L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, and S. Grimme
    "A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions"
    Phys. Chem. Chem. Phys. 2017, 19, 32184-32215 [abstract]
    DOI: 10.1039/c7cp04913g
  • N. Mardirossian, M. Head-Gordon
    "Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals"
    Mol. Phys. 2017, 115, 2315-2372 [abstract]
    DOI: 10.1080/00268976.2017.1333644
  • A. Inala
    "Comprehensive Review of Exchange- Correlation Functional Methods"
    NCSSM Online


  • N.T. Maitra
    "Perspective: Fundamental aspects of time-dependent density functional theory"
    J. Chem. Phys. 2016, 144, 220901 [abstract]
    DOI: 10.1063/1.4953039
  • K.H. Hopmann
    "How Accurate is DFT for Iridium-Mediated Chemistry?"
    Organometallics 2016, 35, 3795-3807 [abstract]
    DOI: 10.1021/acs.organomet.6b00377
  • E. Brémond, I. Ciofini, J.C. Sancho-García, and C. Adamo
    "Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists"
    Acc. Chem. Res. 2016, 49, 1503-1513 [abstract]
    DOI: 10.1021/acs.accounts.6b00232
  • M.J. Gillan, D. Alfè, and A. Michaelides
    "Perspective: How good is DFT for water?"
    J. Chem. Phys. 2016, 144, 130901- [abstract]
    DOI: 10.1063/1.4944633
  • L. Li, J.C. Snyder, I.M. Pelaschier, J. Huang, U. Niranjan, P. Duncan, M. Rupp, K. Müller, and K. Burke
    "Understanding machine-learned density functionals"
    Int. J. Quantum Chem. 2016, 116, 819-833 [abstract]
    DOI: 10.1002/qua.25040
  • A.E. Mattsson, and J.M. Wills
    "Density functional theory ford - andf -electron materials and compounds"
    Int. J. Quantum Chem. 2016, 116, 834-846 [abstract]
    DOI: 10.1002/qua.25097
  • J.P. Perdew, J. Sun, R.M. Martin, and B. Delley
    "Semilocal density functionals and constraint satisfaction"
    Int. J. Quantum Chem. 2016, 116, 847-851 [abstract]
    DOI: 10.1002/qua.25100
  • H.S. Yu, S.L. Li, and D.G. Truhlar
    "Perspective: Kohn-Sham density functional theory descending a staircase"
    J. Chem. Phys. 2016, 145, 130901- [abstract]
    DOI: 10.1063/1.4963168
  • H.S. Yu, X. He, S.L. Li, and D.G. Truhlar
    "MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions"
    Chem. Sci. 2016, 7, 5032-5051 [abstract]
    DOI: 10.1039/c6sc00705h


  • R.O. Jones
    "Density functional theory: Its origins, rise to prominence, and future"
    Rev. Mod. Phys. 2015, 87, 897-923 [abstract]
    DOI: 10.1103/RevModPhys.87.897
  • A. Pribram-Jones, D.A. Gross, and K. Burke
    "DFT: A Theory Full of Holes?"
    Annu. Rev. Phys. Chem. 2015, 66, 283-304 [abstract]
    DOI: 10.1146/annurev-physchem-040214-121420


  • A.D. Becke
    "Perspective: Fifty years of density-functional theory in chemical physics"
    J. Chem. Phys. 2014, 140, 18A301- [abstract]
    DOI: 10.1063/1.4869598
  • E.S. Kryachko, and E.V. Ludeña
    "Density functional theory: Foundations reviewed"
    Physics Reports 2014, 544, 123-239 [abstract]
    DOI: 10.1016/j.physrep.2014.06.002
  • J.P. Perdew, A. Ruzsinszky, J. Sun, and K. Burke
    "Gedanken densities and exact constraints in density functional theory"
    J. Chem. Phys. 2014, 140, 18A533- [abstract]
    DOI: 10.1063/1.4870763


  • K. Burke, and L.O. Wagner
    "DFT in a nutshell"
    Int. J. Quantum Chem. 2013, 113, 96-101 [abstract]
    DOI: 10.1002/qua.24259


  • K. Burke
    "Perspective on density functional theory"
    J. Chem. Phys. 2012, 136, 150901- [abstract]
    DOI: 10.1063/1.4704546
  • A.J. Cohen, P. Mori-Sánchez, and W. Yang
    "Challenges for Density Functional Theory"
    Chem. Rev. 2012, 112, 289-320 [abstract]
    DOI: 10.1021/cr200107z
  • C.R. Jacob, and M. Reiher
    "Spin in density-functional theory"
    Int. J. Quantum Chem. 2012, 112, 3661-3684 [abstract]
    DOI: 10.1002/qua.24309
  • H. Kruse, L. Goerigk, and S. Grimme
    "Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem"
    J. Org. Chem. 2012, 77, 10824-10834 [abstract]
    DOI: 10.1021/jo302156p


  • L. Goerigk, and S. Grimme
    "A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions"
    Phys. Chem. Chem. Phys. 2011, 13, 6670- [abstract]
    DOI: 10.1039/c0cp02984j


  • J.P. Perdew, and A. Ruzsinszky
    "Fourteen easy lessons in density functional theory"
    Int. J. Quantum Chem. 2010, 110, 2801-2807 [abstract]
    DOI: 10.1002/qua.22829


  • D. Rappoport, N.R.M. Crawford, F. Furche, and K. Burke
    "Approximate Density Functionals: Which Should I Choose?"
    Enc. Inorg. Chem. 2009 [abstract]
    DOI: 10.1002/0470862106.ia615
  • C.J. Cramer, and D.G. Truhlar
    "Density functional theory for transition metals and transition metal chemistry"
    Phys. Chem. Chem. Phys. 2009, 11, 10757-10816 [abstract]
    DOI: 10.1039/b907148b