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This article is a rough, quirky overview of both the history and present state of the art of density functional theory.
E. Schrödinger, “An undulatory theory of the mechanics of atoms and molecules,” Phys. Rev
1926
Earlier work this paper cites.
L. H. Thomas, “The calculation of atomic fields,” Math. Proc. Camb. Phil. Soc
1927
Earlier work this paper cites.
E. Fermi Rend. Acc. Naz. Lincei
1927
Earlier work this paper cites.
E. Fermi, “Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente (A statistical method for the determination of some atomic properties and the application of this method to the theory of the periodic system of elements),” Zeitschrift für Physik A Hadrons and Nuclei
1928
Earlier work this paper cites.
V. Fock, “Näherungsmethode zur lösung des quantenmechanischen mehrkörperproblems,” Z. Phys
1930
Earlier work this paper cites.
P. A. M. Dirac, “Note on exchange phenomena in the Thomas atom,” Mathematical Proceedings of the Cambridge Philosophical Society
1930
Earlier work this paper cites.
D. R. Hartree and W. Hartree, “Self-consistent field, with exchange, for beryllium,” Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences
1935
Earlier work this paper cites.
J. C. Slater, “A Simplification of the Hartree-Fock Method,” Phys. Rev
1951
Earlier work this paper cites.
E. Teller, “On the stability of molecules in the Thomas-Fermi theory,” Rev. Mod. Phys
1962
Earlier work this paper cites.
P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Phys. Rev
1964
Earlier work this paper cites.
W. Kohn and L. J. Sham, “Self-consistent equations including exchange and correlation effects,” Phys. Rev
1965
Earlier work this paper cites.
N. D. Mermin, “Thermal properties of the inhomogenous electron gas,” Phys. Rev
1965
Earlier work this paper cites.
C. Fischer, “A multi-configuration Hartree-Fock program,” Computer Physics Communications
1969
Earlier work this paper cites.
E. Lieb and B. Simon, “Thomas-Fermi theory revisited,” Phys. Rev. Lett
1973
Earlier work this paper cites.
D. Langreth and J. Perdew, “The exchange-correlation energy of a metallic surface,” Solid State Commun
1975
Earlier work this paper cites.
A. Warshel and M. Levitt, “Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme,” Journal of Molecular Biology
1976
Earlier work this paper cites.
O. Gunnarsson and B. Lundqvist, “Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism,” Phys. Rev. B
1976
Earlier work this paper cites.
Wiley, Jan 1977
C. Fischer, Hartree–Fock method for atoms. A numerical approach · 1977
Earlier work this paper cites.
E. H. Lieb and B. Simon, “The Thomas-Fermi theory of atoms, molecules and solids,” Advances in Mathematics
1977
Earlier work this paper cites.
J. Schwinger, “Thomas-Fermi model: The second correction,” Phys. Rev. A
1981
Earlier work this paper cites.
E. H. Lieb, “Thomas-fermi and related theories of atoms and molecules,” Rev. Mod. Phys
1981
Earlier work this paper cites.
R. Car and M. Parrinello, “Unified approach for molecular dynamics and density-functional theory,” Phys. Rev. Lett
1985
Earlier work this paper cites.
J. Perdew, “Density functional approximation for the correlation energy of the inhomogeneous gas,” Phys. Rev. B
1986
Earlier work this paper cites.
A. D. Becke, “Density-functional exchange-energy approximation with correct asymptotic behavior,” Phys. Rev. A
1988
Earlier work this paper cites.
C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B
1988
Earlier work this paper cites.
L. O. E.K.U. Gross and W. Kohn, “Density-functional theory for ensembles of fractionally occupied states. i. basic formalism,” Phys. Rev. A
1988
Earlier work this paper cites.
Oxford University Press, 1989
R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules · 1989
Earlier work this paper cites.
R. Jones and O. Gunnarsson, “The density functional formalism, its applications and prospects,” Rev. Mod. Phys
1989
Earlier work this paper cites.
Berlin: Springer–Verlag, 1990
R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem · 1990
Earlier work this paper cites.
S. R. White, “Density matrix formulation for quantum renormalization groups,” Phys. Rev. Lett
1992
Earlier work this paper cites.
S. V. K. J. M. P. D. S. J.P. Perdew, J.A. Chevary and C. Fiolhais, “Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation,” Phys. Rev. B
1992
Earlier work this paper cites.
A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” The Journal of Chemical Physics
1993
Earlier work this paper cites.
S. R. White, “Density-matrix algorithms for quantum renormalization groups,” Phys. Rev. B
1993
Earlier work this paper cites.
J. Perdew, J. Chevary, S. Vosko, K. Jackson, M. Pederson, D. Singh, and C. Fiolhais, “Atoms, molecules, solids, and surfaces - applications of the generalized gradient approximation for exchange and correlation (vol 46, pg 6671, 1992),” Physical Review B
1993
Earlier work this paper cites.
J. D. E.K.U. Gross and M. Petersilka, “Density functional theory of time-dependent phenomena,” Topics in Current Chemisty
1996
Earlier work this paper cites.
Y. Andersson, D. Langreth, and B. Lunqvist, “van der Waals Interactions in Density-Functional Theory,” Phys. Rev. Lett
1996
Earlier work this paper cites.
K. B. M. Ernzerhof and J. Perdew, “Long-range asymptotic behavior of ground-state wavefunctions,” J. Chem. Phys
1996
Earlier work this paper cites.
A. Becke, “Density-functional thermochemistry .5. Systematic optimization of exchange-correlation functionals,” Journal Of Chemical Physics
1997
Earlier work this paper cites.
NY: Plenum, 1997
K. Burke, J. P. Perdew, and Y. Wang, Derivation of a generalized gradient approximation: The PW91 density functional · 1997
Earlier work this paper cites.
K. B. J.P. Perdew and M. Ernzerhof, “Perdew, Burke, and Ernzerhof reply,” Phys. Rev. Lett
1998
Earlier work this paper cites.
M. Ernzerhof and J. Perdew, “Generalized gradient approximation to the angle- and system-averaged exchange hole,” J. Chem. Phys
1998
Earlier work this paper cites.
A. Z. P. B. J.P. Perdew, S. Kurth, “Accurate density functional with correct formal properties: A step beyond the generalized gradient approximation,” Phys. Rev. Lett
1999
Earlier work this paper cites.
M. Ernzerhof and G. E. Scuseria, “Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional,” J. Chem. Phys
1999
Earlier work this paper cites.
S. Kurth and J. P. Perdew, “Role of the exchange-correlation energy: Nature’s glue,” International Journal of Quantum Chemistry
2000
Cited alongside, same era.
Y. A. Wang and E. A. Carter, “Orbital-free kinetic-energy density functional theory,” in Theoretical Methods in Condensed Phase Chemistry
2000
Cited alongside, same era.
J. P. Perdew and K. Schmidt in Density Functional Theory and Its Applications to Materials
2001
Cited alongside, same era.
N. C. Handy and A. J. Cohen, “Left-right correlation energy,” Molecular Physics
2001
Cited alongside, same era.
M. Levitt, “The birth of computational structural biology,” Nature Structural Biology
2001
Cited alongside, same era.
H. Eschrig, “ T > 0 {T}>0 ensemble-state density functional theory via Legendre transform,” Phys. Rev. B
2010
Later among the works it cites.
K. Lee, A. K. Kelkkanen, K. Berland, S. Andersson, D. C. Langreth, E. Schröder, B. I. Lundqvist, and P. Hyldgaard, “Evaluation of a density functional with account of van der Waals forces using experimental data of H 2
2011
Later among the works it cites.
G.-X. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler, “van der Waals Interactions in Ionic and Semiconductor Solids,” Phys. Rev. Lett
2011
Later among the works it cites.
A. Cangi, D. Lee, P. Elliott, K. Burke, and E. K. U. Gross, “Electronic structure via potential functional approximations,” Phys. Rev. Lett
2011
Later among the works it cites.
H. Eshuis and F. Furche, “A parameter-free density functional that works for noncovalent interactions,” The Journal of Physical Chemistry Letters
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J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, “The SIESTA method for ab initio order-N materials simulation,” Journal of Physics: Condensed Matter
2002
Cited alongside, same era.
Weinheim: Wiley-VCH, second ed., 2002
W. Koch and M. C. Holthausen, A Chemist’s Guide to Density Functional Theory · 2002
Cited alongside, same era.
Berlin / Heidelberg: Springer, 2003
J. P. Perdew and S. Kurth, Density Functionals for Non-relativistic Coulomb Systems in the New Century · 2003
Cited alongside, same era.
J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, “Climbing the density functional ladder: Nonempirical meta–generalized gradient approximation designed for molecules and solids,” Phys. Rev. Lett
2003
Cited alongside, same era.
New York: Springer-Verlag, 2003
C. Fiolhais, F. Nogueira, and M. Marques, A Primer in Density Functional Theory · 2003
Cited alongside, same era.
J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened coulomb potential,” The Journal of Chemical Physics
2003
Cited alongside, same era.
The National Academies Press, 2003
N. R. C. C. on High Energy Density Plasma Physics Plasma Science Committee, Frontiers in High Energy Density Physics: The X-Games of Contemporary Science · 2003
Cited alongside, same era.
2011
Later among the works it cites.
S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross, “Exact conditions in finite-temperature density-functional theory,” Phys. Rev. Lett
2011
Later among the works it cites.
J. W. Dufty and S. B. Trickey, “Scaling, bounds, and inequalities for the noninteracting density functionals at finite temperature,” Phys. Rev. B
2011
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M. D. Knudson, M. P. Desjarlais, R. W. Lemke, T. R. Mattsson, M. French, N. Nettelmann, and R. Redmer, “Probing the interiors of the ice giants: Shock compression of water to 700 gpa and 3.8 𝐠 / cm 3 3.8{\,}{\,}\mathbf{g}/{\mathrm{cm}}^{3} ,” Phys. Rev. Lett
2012
Later among the works it cites.
K. Burke, “Perspective on density functional theory,” J. Chem. Phys
2012
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R. O. Jones, “Density functional theory: A personal view,” in Strongly Correlated Systems
2012
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L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, “Excitation gaps of finite-sized systems from optimally tuned range-separated hybrid functionals,” Journal of Chemical Theory and Computation
2012
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V. Karasiev and S. Trickey, “Issues and challenges in orbital-free density functional calculations,” Computer Physics Communications
2012
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J. C. Snyder, M. Rupp, K. Hansen, K.-R. Mueller, and K. Burke, “Finding density functionals with machine learning,” Phys. Rev. Lett
2012
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R. Tang, J. Nafziger, and A. Wasserman, “Fragment occupations in partition density functional theory,” Phys. Chem. Chem. Phys
2012
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F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller, “A simple, exact density-functional-theory embedding scheme,” Journal of Chemical Theory and Computation
2012
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G. Knizia and G. K.-L. Chan, “Density matrix embedding: A simple alternative to dynamical mean-field theory,” Phys. Rev. Lett
2012
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A. C. Cancio and C. Y. Fong, “Scaling properties of exchange and correlation holes of the valence shell of second-row atoms,” Phys. Rev. A
2012
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V. V. Karasiev, T. Sjostrom, and S. B. Trickey, “Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations,” Phys. Rev. B
2012
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G. Schusteritsch and E. Kaxiras, “Sulfur-induced embrittlement of nickel: a first-principles study,” Modeling and Simulation in Materials Science and Engineering
2012
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S. D. Wong, M. Srnec, M. L. Matthews, L. V. Liu, Y. Kwak, K. Park, C. B. Bell III, E. E. Alp, J. Zhao, Y. Yoda, S. Kitao, M. Seto, C. Krebs, J. M. Bollinger, and E. I. Solomon, “Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2,” Nature
2013
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M.-C. Kim, E. Sim, and K. Burke, “Understanding and reducing errors in density functional calculations,” Phys. Rev. Lett
2013
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E. J. Baerends, O. V. Gritsenko, and R. van Meer, “The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies,” Phys. Chem. Chem. Phys
2013
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S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, and L. Kronik, “Gap renormalization of molecular crystals from density-functional theory,” Phys. Rev. B
2013
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V. V. Karasiev, R. S. Jones, S. B. Trickey, and F. E. Harris, “Erratum: Properties of constraint-based single-point approximate kinetic energy functionals [Phys. Rev. B 80, 245120 (2009)],” Phys. Rev. B
2013
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A. Cangi, E. K. U. Gross, and K. Burke, “Potential functionals versus density functionals,” Phys. Rev. A
2013
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T. A. Barnes, J. D. Goodpaster, F. R. Manby, and T. F. Miller, “Accurate basis set truncation for wavefunction embedding,” The Journal of Chemical Physics
2013
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2013
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D. Peng, S. N. Steinmann, H. van Aggelen, and W. Yang, “Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles,” The Journal of Chemical Physics
2013
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J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, “Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence,” The Journal of Chemical Physics
2013
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V. V. Karasiev, D. Chakraborty, O. A. Shukruto, and S. B. Trickey, “Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations,” Phys. Rev. B
2013
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T. Sjostrom and J. Daligault, “Nonlocal orbital-free noninteracting free-energy functional for warm dense matter,” Phys. Rev. B
2013
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R. Baer, D. Neuhauser, and E. Rabani, “Self-Averaging Stochastic Kohn-Sham Density-Functional Theory,” Phys. Rev. Lett
2013
Later among the works it cites.
J. C. Snyder, M. Rupp, K. Hansen, L. Blooston, K.-R. Müller, and K. Burke, “Orbital-free bond breaking via machine learning,” The Journal of Chemical Physics
2013
Later among the works it cites.
A. Zangwill, “The education of Walter Kohn and the creation of density functional theory,” Archive for History of Exact Sciences
2014
Closest in time.
M.-C. Kim, E. Sim, and K. Burke, “Ions in solution: Density corrected density functional theory (DC-DFT),” The Journal of Chemical Physics
2014
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A. Pribram-Jones, Z.-H. Yang, J. R. Trail, K. Burke, R. J. Needs, and C. A. Ullrich, “Excitations and benchmark ensemble density functional theory for two electrons,” J. Chem. Phys
2014
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J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller, “Accurate and systematically improvable density functional theory embedding for correlated wavefunctions,” The Journal of Chemical Physics
2014
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A. Otero-de-la Roza, B. H. Cao, I. K. Price, J. E. Hein, and E. R. Johnson, “Predicting the relative solubilities of racemic and enantiopure crystals by density-functional theory,” Angewandte Chemie International Edition
2014
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H. van Aggelen, Y. Yang, and W. Yang, “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation,” The Journal of Chemical Physics
2014
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A. Pribram-Jones, S. Pittalis, E. Gross, and K. Burke, “Thermal density functional theory in context,” in Frontiers and Challenges in Warm Dense Matter
2014
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Springer International Publishing, 2014
F. Graziani, M. P. Desjarlais, R. Redmer, and S. B. Trickey, eds., Frontiers and Challenges in Warm Dense Matter · 2014
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in preparation
A. Cangi and A. Pribram-Jones, 2014 · 2014
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A. J. Medford, J. Wellendorff, A. Vojvodic, F. Studt, F. Abild-Pedersen, K. W. Jacobsen, T. Bligaard, and J. K. Norskøv, “Assessing the reliability of calculated catalytic ammonia synthesis rates,” Science
2014
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