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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W. Teale AM, et al. Among authors: vela a. Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a. Phys Chem Chem Phys. 2022. PMID: 36269074 Free PMC article. Review.
Parallelization of the deMon2k code.
Geudtner G, Janetzko F, Köster AM, Vela A, Calaminici P. Geudtner G, et al. Among authors: vela a. J Comput Chem. 2006 Mar;27(4):483-90. doi: 10.1002/jcc.20361. J Comput Chem. 2006. PMID: 16435308
Half-numerical evaluation of pseudopotential integrals.
Flores-Moreno R, Alvarez-Mendez RJ, Vela A, Köster AM. Flores-Moreno R, et al. Among authors: vela a. J Comput Chem. 2006 Jul 15;27(9):1009-19. doi: 10.1002/jcc.20410. J Comput Chem. 2006. PMID: 16628539
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional.
Vela A, Pacheco-Kato JC, Gázquez JL, del Campo JM, Trickey SB. Vela A, et al. J Chem Phys. 2012 Apr 14;136(14):144115. doi: 10.1063/1.3701132. J Chem Phys. 2012. PMID: 22502509
Though there is fevered effort on orbital-dependent approximate exchange-correlation functionals, generalized gradient approximations, especially the Perdew-Burke-Ernzerhof (PBE) form, remain the overwhelming choice in calculations. A simple generalized gradient approximat …
Though there is fevered effort on orbital-dependent approximate exchange-correlation functionals, generalized gradient approximations, espec …
376 results