Reviews of and Perspectives on Density Functional Theory (Poll)

2022

• M. Bursch, J. Mewes, A. Hansen and S. Grimme
  "Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**"
  Angew Chem Int Ed 2022, 61, e202205735 [abstract]
  DOI: 10.1002/anie.202205735
  

2021

• P. Makkar and N.N. Ghosh
  "A review on the use of DFT for the prediction of the properties of nanomaterials"
  RSC Adv. 2021, 11, 27897-27924 [abstract]
  DOI: 10.1039/d1ra04876g
  

2020

• P. Morgante and R. Peverati
  "The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations"
  Int J Quantum Chem 2020, 120, e26332 [abstract]
  DOI: 10.1002/qua.26332
  

2019

• 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

2017

• 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
• M.G. Medvedev, I.S. Bushmarinov, J. Sun, J.P. Perdew and K.A. Lyssenko
  "Density functional theory is straying from the path toward the exact functional"
  Science 2017, 355, 49-52 [abstract]
  DOI: 10.1126/science.aah5975
  

2016

• 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
• S. Grimme, A. Hansen, J.G. Brandenburg and C. Bannwarth
  "Dispersion-Corrected Mean-Field Electronic Structure Methods"
  Chem. Rev. 2016, 116, 5105-5154 [abstract]
  DOI: 10.1021/acs.chemrev.5b00533
  

2015

• 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

2014

• 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
• C.A. Ullrich and Z. Yang
  "A Brief Compendium of Time-Dependent Density Functional Theory"
  Braz J Phys 2014, 44, 154-188 [abstract]
  DOI: 10.1007/s13538-013-0141-2
  

2013

• K. Burke, and L.O. Wagner
  "DFT in a nutshell"
  Int. J. Quantum Chem. 2013, 113, 96-101 [abstract]
  DOI: 10.1002/qua.24259
  "Erratum: DFT in a nutshell"
  Int. J. Quantum Chem. 2013, 113, 1601-1601 [abstract]
  DOI: 10.1002/qua.24411
  

2012

• 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

2011

• 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

2010

• 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

2009

• 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

2003

• P. Geerlings, F. De Proft and W. Langenaeker
  "Conceptual Density Functional Theory"
  Chem. Rev. 2003, 103, 1793-1874 [abstract]
  DOI: 10.1021/cr990029p
  

Webinars

• Webinar Martin Head-Gordon