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Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Open accessAbstract
We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme (1, 2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.
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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
Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Self-citationAuxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 608
Self-citationElectrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Yang, Y., Peltier, C. R., Zeng, R., Schimmenti, R., Li, Q., Huang, X., Yan, Z., Potsi, G., Selhorst, R., Lu, X., et al. (2022) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00331 · Cited by 544
DiStasio, R. A., Santra, B., Li, Z., Wu, X., & Car, R. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4893377 · Cited by 329
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
Bankura, A., Karmakar, A., Carnevale, V., Chandra, A., & Klein, M. L. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp506120t · Cited by 166
Metadata
- Authors
- Schmidt, J., VandeVondele, J., Kuo, I.-F. W., Sebastiani, D., Siepmann, J. I., Hutter, J., & Mundy, C. J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-08-07
- Volume
- 113
- Issue
- 35
- Pages
- 11959-11964
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W1965903245
- Cited by
- 358
- References
- 1
- FWCI
- 17.29
- Type
- journal article
- Language
- en
- Open access
- green
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