Density functional theory is straying from the path toward the exact functional

Science

Volumn 355, Issue 6320, 2017, Pages

  Medvedev, Michael G ^a,b,c   Bushmarinov, Ivan S ^a   Sun, Jianwei ^d,e   Perdew, John P ^d   Lyssenko, Konstantin A ^a  

^a A N NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS   (Russian Federation)

^b N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^c RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

^d Temple University   (United States)

^e UNIVERSITY OF TEXAS AT EL PASO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANION; CATION;

ELECTRON DENSITY; EMPIRICAL ANALYSIS; ENERGY FLUX; FLEXURE; FUNCTIONAL ROLE; THEORETICAL STUDY;

ARTICLE; ATOM; DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; PRIORITY JOURNAL; SATISFACTION;

EID: 85009265616     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.aah5975     Document Type: Article

References (29)

1. R. O. Jones, Rev. Mod. Phys. 87, 897-923 (2015).
2. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864-B871 (1964).
3. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062-6065 (1979).
4. R. Peverati, D. G. Truhlar, Philos. Trans. R. Soc. A 372, 20120476 (2014).
5. J. Sun et al., Nat. Chem. 8, 831-836 (2016).
6. J. Poater, M. Duran, M. Solà, J. Comput. Chem. 22, 1666-1678 (2001).
7. G. I. Csonka, N. A. Nguyen, I. Kolossváry, J. Comput. Chem. 18, 1534-1545 (1997).
8. A. D. Boese, N. C. Handy, J. Chem. Phys. 114, 5497-5503 (2001).
9. P. J. Wilson, T. J. Bradley, D. J. Tozer, J. Chem. Phys. 115, 9233-9242 (2001).
10. R. J. Boyd, J. Wang, L. A. Eriksson, Recent Adv. Density Funct. Methods 1, 369-401 (1995).
11. V. Polo, E. Kraka, D. Cremer, Theor. Chem. Acc. 107, 291-303 (2002).
12. A. D. Bochevarov, R. A. Friesner, J. Chem. Phys. 128, 034102 (2008).
13. A. A. Rykounov et al., Acta Crystallogr. B 67, 425-436 (2011).
14. V. Tognetti, L. Joubert, J. Phys. Chem. A 115, 5505-5515 (2011).
15. I. Grabowski et al., Mol. Phys. 112, 700-710 (2014).
16. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision D.01.
17. M. S. Gordon, M. W. Schmidt, in Theory and Applications of Computational Chemistry, G. E. Scuseria, C. E. Dykstra, G. Frenking, K. S. Kim, Eds. (Elsevier, 2005), pp. 1167-1189.
18. J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).
19. J. P. Perdew, K. Schmidt, in Density Functional Theory and Its Applications to Materials, V. Van Doren, K. Van Alsenoy, P. Geerlings, Eds. (American Institute of Physics, 2001), pp. 1-20.
20. K. A. Peterson, T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002).
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
22. A. D. Becke, J. Chem. Phys. 104, 1040-1046 (1996).
23. J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
24. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, J. Sun, Phys. Rev. Lett. 103, 026403 (2009).
25. M.-C. Kim, E. Sim, K. Burke, Phys. Rev. Lett. 111, 073003 (2013).
26. M. G. Medvedev, I. S. Bushmarinov, K. A. Lyssenko, Chem. Commun. 52, 6593-6596 (2016).
27. J. P. Perdew, M. Ernzerhof, K. Burke, J. Chem. Phys. 105, 9982-9985 (1996).
28. V. Sadovnichy, A. Tikhonravov, V. Voevodin, V. Opanasenko, in Contemporary High Performance Computing: From Petascale Toward Exascale (CRC Press, 2013), pp. 283-307.
29. T. Lu, F. Chen, J. Comput. Chem. 33, 580-592 (2012).