The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
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
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Self-citationNuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
Ceriotti, M., Fang, W., Kusalik, P. G., McKenzie, R. H., Michaelides, A., Morales, M. A., & Markland, T. E. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00674 · Cited by 697
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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
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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
Martinek, T., Duboué-Dijon, E., Timr, Š., Mason, P. E., Baxová, K., Fischer, H. E., Schmidt, B., Pluhařová, E., & Jungwirth, P. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5006779 · Cited by 114
Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
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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
- 45
- FWCI
- 17.29
- Type
- journal article
- Language
- en
- Open access
- green
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