Projects per year
Abstract
The development of better approximations to the exact exchange-correlation functional is essential to the accuracy of density functionals. A recent study suggested that functionals with few parameters provide more accurate electron densities than recently developed many-parameter functionals for light closed-shell atomic systems. In this study, we calculated electron densities, their gradients, and Laplacians of Ne, Ne6+, and Ne8+ using 19 electronic structure methods, and we compared them to the CCSD reference results. Two basis sets, namely, aug-cc-pωCV5Z and aug-cc-pV5Z, are utilized in the calculations. We found that the choice of basis set has a significant impact on the errors and rankings of some of the selected methods. The errors of electron densities, their gradients, and Laplacians calculated with the aug-cc-pV5Z basis set are substantially reduced, especially for Minnesota density functionals, as compared to the results using the aug-cc-pωCV5Z basis set (a larger basis set utilized in earlier work (Medvedev et al. Science 2017, 355, 49-52)). The rankings of the M06 suite of functionals among the 19 methods are greatly improved with the aug-cc-pV5Z basis set. In addition, the performances of the HSE06, BMK, MN12-L, and MN12-SX functionals are also improved with the aug-cc-pV5Z basis set. The M06 suite of functionals is capable of providing accurate electron densities, gradients, and Laplacians using the aug-cc-pV5Z basis set, and thus it is suitable for a wide range of applications in chemistry and physics.
Original language | English (US) |
---|---|
Pages (from-to) | 6068-6077 |
Number of pages | 10 |
Journal | Journal of Chemical Theory and Computation |
Volume | 13 |
Issue number | 12 |
DOIs | |
State | Published - Dec 12 2017 |
Bibliographical note
Funding Information:*(X.H.) E-mail: xiaohe@phy.ecnu.edu.cn. *(D.G.T.) E-mail: truhlar@umn.edu. ORCID Donald G. Truhlar: 0000-0002-7742-7294 Xiao He: 0000-0002-4199-8175 Funding This work was supported by the Ministry of Science and Technology of China (No. 2016YFA0501700), National Natural Science Foundation of China (No. 21673074), Youth Top-Notch Talent Support Program of Shanghai, NYU-ECNU Center for Computational Chemistry at NYU Shanghai, and U.S. Department of Energy, Basic Energy Sciences (Award DESC0012702 to the Inorganometallic Catalysis Design Center).
Funding Information:
This work was also supported in part by the National Science Foundation of the U.S.A. under Grant CHE-1464536. Notes The authors declare no competing financial interest.
Fingerprint Dive into the research topics of 'How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne<sup>6+</sup>, and Ne<sup>8+</sup>?'. Together they form a unique fingerprint.
Projects
- 1 Finished
-
Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L. (., Stein, A. & Truhlar, D. G.
United States Department of Energy
8/1/14 → 7/31/18
Project: Research project