Density functional theory

Brief introduction to density functional theory and its applications (Calgary Univ)

E Sim, S Song, S Vuckovic, K Burke, Improving Results by Improving Densities: Density-Corrected Density Functional Theory, JACS 144, 6625 (2022)

T M Maier, A V Arbuznikov, M Kaupp, Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond, WIREs Comput Mol Sci 9, e1378 (2019)

E Caldeweyher, J G Brandenburg, Simplified DFT methods for consistent structures and energies of large systems, JPC 30, 213001 (2018)

R O Jones, Density functional theory: Its origins, rise to prominence, and future, RMP 87, 897 (2015)

J Autschbach, M Srebro, Delocalization Error and "Functional Tuning" in Kohn-Sham Calculations of Molecular Properties, ACR 47, 2592 (2014)

A D Becke, Perspective: Fifty years of density-functional theory in chemical physics, JCP 140, 18A301 (2014)

B Kaduk, T Kowalczyk, T Van Voorhis, Constrained Density Functional Theory, CR 112, 321 (2012)

A J Cohen, P Mori-Sanchez, W Yang, Challenges for Density Functional Theory, CR 112, 289 (2012)

K Burke, Perspective on density functional theory, JCP 136, 150901 (2012)

R Baer, E Livshits, U Salzner, Tuned range-separated hybrids in density functional theory, ARPC 61, 85 (2010)

J Hafner, Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics, JPC 22, 384205 (2010)

H Eschrig, The essentials of density functional theory and the full-potential local-orbital approach, LNP 642, 7 (2004)

A primer in density functional theory, ed Fiolhais C, Nogueira F, Marques M, LNP 620 (2003)

R van Leeuwen, Density functional approach to the many-body problem: key concepts and exact functionals, AQC 43, 25 (2003)

K Capelle, A bird's-eye view of density-functional theory, cond-mat/0211443

W Koch, M C Holthausen, A Chemistry Guide to Density Functional Theory (Wiley, 2001), 2ed

T L Beck, Real-space mesh techniques in density-functional theory, RMP 72, 1041 (2000)

W Kohn, Nobel Lecture: Electronic structure of matter-wave functions and density functionals, RMP 71, 1253 (1999)

J A Pople, Nobel Lecture: Quantum chemical models, RMP 71, 1267 (1999)

H Eschrig, Fundamentals of density functional theory (Teubner, 1996)

R M Dreizler, E K U Gross, Density functional theory (Springer, 1990)

R Parr, W Yang, Density functional theory of atoms and molecules (Oxford, 1989)

R O Jones, O Gunnarsson, The density functional formalism, its applications and prospects, RMP 61, 689 (1989)

A S Bamzai, B M Deb, The role of single-particle density in chemistry, RMP 53, 95 (1981)

B Janesko, Unification of Perdew-Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals, JCP 157, 151101 (2022)

A Becke, Density-functional theory vs density-functional fits, JCP 156, 214101 (2022) – revised DF07

M Li, J Reimers, M Ford, R Kobayashi, R Amos, Accurate prediction of the properties of materials using the CAM-B3LYP density functional, JCC 42, 1486 (2021)

J Furness, A Kaplan, J Ning, J Perdew, J Sun, Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation, JPCL 11, 8208 (2020) – doi, r2SCAN

N Woods, M Payne, P Hasnip, Computing the self-consistent field in Kohn-Sham density functional theory, JPCM 31, 453001 (2019)

M G Medvedev, I S Bushmarinov, J Sun, J P Perdew, K A Lyssenko, Density functional theory is straying from the path toward the exact functional, Science 355, aah5975 (2017)

J Sun, R C Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, A Paul, U Waghmare, X Wu, M L Klein, J P Perdew, Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional, Nat Chem 8, 831 (2016) – about SCAN

J Sun, A Ruzsinszky, J P Perdew, Strongly Constrained and Appropriately Normed Semilocal Density Functional, PRL 115, 036402 (2015) – SCAN

N Mardirossian, M Head-Gordon, Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections, JCP 140, 18A527 (2014)

H Eschrig, T>0 ensemble-state density functional theory via Legendre transform, PRB 82, 205120 (2010)

T M Henderson, A F Izmaylov, G Scalmani, G E Scuseria, Can short-range hybrids describe long-range-dependent properties?, JCP 131, 044108 (2009)

J Chai, M Head-Gordon, Systematic optimization of long-range corrected hybrid density functionals, JCP 128, 084106 (2008)

Y Zhao, D G Truhlar, The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theor Chem Acc 120, 215 (2008)

M J G Peach, P Benfield, T Helgaker, D J Tozer, Excitation energies in density functional theory: An evaluation and a diagnostic test, JCP 128, 044118 (2008)

J Paier, M Marsman, G Kresse, Why does the B3LYP hybrid functional fail for metals?, JCP 127, 024103 (2007)

J Paier, M Marsman, K Hummer, G Kresse, I C Gerber, J G Angyan, Screened hybrid density functionals applied to solids, JCP 124, 154709 (2006)

O A Vydrov, G Scuseria, Assessment of a long-range corrected hybrid functional, JCP 125, 234109 (2006)

T Yanai, D P Tew, N C Handy, A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP), CPL 393, 51 (2004) – CAM-B3LYP

V N Staroverov, G E Scuseria, J Tao, J P Perdew, Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes, JCP 119, 12129 (2003) – TPSS

A D Becke, Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals, JCP 107, 8554 (1997)

J P Perdew, K Burke, M Ernzerhof, Generalized gradient approximation made simple, PRL 77, 3865 (1996) – PBE

A Seidl, A Gorling, P Vogl, J A Majewski, M. Levy, Generalized Kohn-Sham schemes and the band-gap problem, PRB 53, 3764 (1996)

P J Stephens, F J Devlin, C F Chabalowski, M J Frisch, Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields, J Phys Chem 98, 11623 (1994) – B3LYP, see discussion

A D Becke, Density-functional thermochemistry. III. The role of exact exchange, JCP 98, 5648 (1993) – B3

J P Perdew, R G Parr, M Levy, J L Balduz, Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy, PRL 49, 1691 (1982) – DFT-Koopman

J P Perdew, A Zunger, Self-interaction correction to density-functional approximations for many-electron systems, PRB 23, 5048 (1981) – self-interaction error