The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Efficient molecular numerical integration schemes
Abstract
New grids for three-dimensional numerical integration are introduced. They include a new mapping for radial integration of the Gauss–Chebyshev type which seems to surpass in accuracy the existing integration schemes as proposed by Becke [J. Chem. Phys. 88, 2547 (1988)], Murray et al. [Mol. Phys. 78, 997 (1993)], or Gill et al. [Chem. Phys. Lett. 209, 506 (1993)]. Lebedev grids are employed for spherical integration. Open ended quadrature schemes are presented using the efficient Lobatto formula for the θ integration. These grids are employed for self-consistent density functional calculations using local approximation and nonlocal corrections and are implemented into the program package turbomole. The results of grid tests and demonstrative applications of energy and especially analytical gradient calculations are given.
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Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Self-Consistent Equations Including Exchange and Correlation Effects
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Cited by
Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598
Self-citationA Chemist's Guide to Density Functional Theory
Koch, W., & Holthausen, M. C. (2001) · Wiley eBooks · doi:10.1002/3527600043 · Cited by 4,880
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02405 · Cited by 1,438
Chizallet, C., Lazare, S., Bazer-Bachi, D., Bonnier, F., Lecocq, V., Soyer, E., Quoineaud, A.-A., & Bats, N. (2010) · Journal of the American Chemical Society · doi:10.1021/ja103365s · Cited by 586
Performance of parallel TURBOMOLE for density functional calculations
Von Arnim, M., & Ahlrichs, R. (1998) · Journal of Computational Chemistry · doi:10.1002/(sici)1096-987x(19981130)19:15 · Cited by 567
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Metadata
- Authors
- Treutler, O., & Ahlrichs, R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1995-01-01
- Volume
- 102
- Issue
- 1
- Pages
- 346-354
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1963683620
- Cited by
- 2,528
- References
- 3
- FWCI
- 17.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- Treutler, O., & Ahlrichs, R. (1995). Efficient molecular numerical integration schemes. The Journal of Chemical Physics. https://doi.org/10.1063/1.469408
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