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Ab initio molecular dynamics for liquid metals
Abstract
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-density approximation at each molecular-dynamics step. This is possible using conjugate-gradient techniques for energy minimization, and predicting the wave functions for new ionic positions using subspace alignment. This approach avoids the instabilities inherent in quantum-mechanical molecular-dynamics calculations for metals based on the use of a fictitious Newtonian dynamics for the electronic degrees of freedom. This method gives perfect control of the adiabaticity and allows us to perform simulations over several picoseconds.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Research works printed but not linked: 22
- R. Car, 1985, Phys. Rev. Lett., 55, 2471, 10.1103/PhysRevLett.55.2471 · DOI · Paper page
- G. Pastore, 1991, Phys. Rev. A, 44, 6334, 10.1103/PhysRevA.44.6334 · DOI · Paper page
- I. Stich, 1991, Phys. Rev. B, 44, 4262, 10.1103/PhysRevB.44.4262 · DOI
- P.E. Blöchl, 1992, Phys. Rev. B, 45, 9413, 10.1103/PhysRevB.45.9413 · DOI
- M.P. Teter, 1989, Phys. Rev. B, 40, 12255, 10.1103/PhysRevB.40.12255 · DOI · Paper page
- R.D. King Smith, 1991, Phys. Rev. B, 44, 13063, 10.1103/PhysRevB.44.13063 · DOI
- T.A. Arias, 1992, Phys. Rev. B, 45, 1538, 10.1103/PhysRevB.45.1538 · DOI
- M. Bylander, 1990, Phys. Rev. B, 42, 1394, 10.1103/PhysRevB.42.1394 · DOI
- M. Bylander, 1992, Phys. Rev. B, 45, 9663, 10.1103/PhysRevB.45.9663 · DOI
- M. Weinert, 1992, Phys. Rev. B, 45, 13709, 10.1103/PhysRevB.45.13709 · DOI · Paper page
- R.M. Wentzcovitch, 1992, Phys. Rev. B, 45, 11372, 10.1103/PhysRevB.45.11372 · DOI
- G.P. Kerker, 1981, Phys. Rev. B, 23, 3082, 10.1103/PhysRevB.23.3082 · DOI
- S. Nosé, 1984, J. Chem. Phys., 81, 511, 10.1063/1.447334 · DOI · Paper page
- C.W. Gear, 1971, Numerical Initial Value Problem in Ordinary Differential Equations
- A. Arnold, 1989, J. Phys. Condens. Matter, 1, 965, 10.1088/0953-8984/1/5/013 · DOI
- D. Vanderbilt, 1985, Phys. Rev. B, 32, 8412, 10.1103/PhysRevB.32.8412 · DOI · Paper page
- Y. Waseda, 1981, The Structure of Non Crystalline Materials Liquids and Amorphous Solids
- S.J. Larsson, 1972, Phys. Chem. Liq., 3, 137, 10.1080/00319107208084094 · DOI
- G. Kresse, 1992, J. Phys. Condens. Matter, 4, 7451, 10.1088/0953-8984/4/36/018 · DOI
- W. Jank, 1988, Europhys. Lett., 7, 623, 10.1209/0295-5075/7/7/009 · DOI
- G. Indlekofer, 1988, Z. Phys. Chem, 157, 465, 10.1524/zpch.1988.157.Part_2.465 · DOI
- W. Jank, 1990, Phys. Rev. B, 41, 1497, 10.1103/PhysRevB.41.1497 · DOI
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Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
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Fei, H., Dong, J., Feng, Y., Allen, C. S., Wan, C., Volosskiy, B., Li, M., Zhao, Z., Wang, Y., Sun, H., et al. (2018) · Nature Catalysis · doi:10.1038/s41929-017-0008-y · Cited by 1,973
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Bu, L., Zhang, N., Guo, S., Zhang, X., Li, J., Yao, J., Wu, T., Lu, G., Ma, J.-Y., Su, D., et al. (2016) · Science · doi:10.1126/science.aah6133 · Cited by 1,642
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Garrity, K. F., Bennett, J. W., Rabe, K. M., & Vanderbilt, D. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2013.08.053 · Cited by 1,644
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Sheng, W., Myint, M., Chen, J. G., & Yan, Y. (2013) · Energy & Environmental Science · doi:10.1039/c3ee00045a · Cited by 1,202
Jiao, Y., Zheng, Y., Davey, K., & Qiao, S.-Z. (2016) · Nature Energy · doi:10.1038/nenergy.2016.130 · Cited by 1,196
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Wu, Z.-Y., Chen, F.-Y., Li, B., Yu, S.-W., Finfrock, Y. Z., Meira, D. M., Yan, Q.-Q., Zhu, P., Chen, M.-X., Song, T.-W., et al. (2023) · Nature Materials · doi:10.1038/s41563-022-01380-5 · Cited by 1,004
Tran, K., & Ulissi, Z. W. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0142-1 · Cited by 920
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Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Wang, P., Zhang, X., Zhang, J., Wan, S., Guo, S., Lu, G., Yao, J., & Huang, X. (2017) · Nature Communications · doi:10.1038/ncomms14580 · Cited by 860
Li, P., Jiang, Y., Hu, Y., Men, Y., Liu, Y., Cai, W., & Chen, S. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00846-8 · Cited by 852
Bruix, A., Rodriguez, J. A., Ramírez, P. J., Senanayake, S. D., Evans, J., Park, J. B., Stacchiola, D., Liu, P., Hrbek, J., & Illas, F. (2012) · Journal of the American Chemical Society · doi:10.1021/ja302070k · Cited by 839
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Liu, J., Jiao, M., Lu, L., Barkholtz, H. M., Li, Y., Wang, Y., Jiang, L., Wu, Z., Liu, D.-J., Zhuang, L., et al. (2017) · Nature Communications · doi:10.1038/ncomms15938 · Cited by 772
Han, N., Yang, K. R., Lu, Z., Li, Y., Xu, W., Gao, T., Cai, Z., Zhang, Y., Batista, V. S., Liu, W., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-03429-z · Cited by 766
Huang, Z.-F., Song, J., Li, K., Tahir, M., Wang, Y.-T., Pan, L., Wang, L., Zhang, X., & Zou, J.-J. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b11986 · Cited by 749
Liu, S., Li, C., Zachman, M. J., Zeng, Y., Yu, H., Li, B., Wang, M., Braaten, J., Liu, J., Meyer, H. M., et al. (2022) · Nature Energy · doi:10.1038/s41560-022-01062-1 · Cited by 733
Wang, J. X., Inada, H., Wu, L., Zhu, Y., Choi, Y., Liu, P., Zhou, W.-P., & Adzic, R. R. (2009) · Journal of the American Chemical Society · doi:10.1021/ja9067645 · Cited by 719
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Li, J., Liu, H.-X., Gou, W., Zhang, M., Xia, Z., Zhang, S., Chang, C.-R., Ma, Y., & Qu, Y. (2019) · Energy & Environmental Science · doi:10.1039/c9ee00752k · Cited by 473
Xiao, H., Cheng, T., & Goddard, W. A. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b06846 · Cited by 458
Jin, H., Liu, X., Vasileff, A., Jiao, Y., Zhao, Y., Zheng, Y., & Qiao, S.-Z. (2018) · ACS Nano · doi:10.1021/acsnano.8b07841 · Cited by 441
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Yuan, H., Wang, X., Lian, B., Zhang, H., Fang, X., Shen, B., Xu, G., Xu, Y., Zhang, S.-C., Hwang, H. Y., et al. (2014) · Nature Nanotechnology · doi:10.1038/nnano.2014.183 · Cited by 373
Luo, Y., Xie, K., Ou, P., Lavallais, C., Peng, T., Chen, Z., Zhang, Z., Wang, N., Li, X.-Y., Grigioni, I., et al. (2023) · Nature Catalysis · doi:10.1038/s41929-023-01020-4 · Cited by 380
Shah, A. H., Zhang, Z., Huang, Z., Wang, S., Zhong, G., Wan, C., Alexandrova, A. N., Huang, Y., & Duan, X. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00851-x · Cited by 373
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Ahn, J., Guo, G.-Y., & Nagaosa, N. (2020) · Physical Review X · doi:10.1103/physrevx.10.041041 · Cited by 272
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Hu, X., Zhang, S., Sun, J., Yu, L., Qian, X., Hu, R., Wang, Y., Zhao, H., & Zhu, J. (2019) · Nano Energy · doi:10.1016/j.nanoen.2018.11.047 · Cited by 268
Xu, A., Hung, S.-F., Cao, A., Wang, Z., Karmodak, N., Huang, J. E., Yan, Y., Sedighian Rasouli, A., Ozden, A., Wu, F.-Y., et al. (2022) · Nature Catalysis · doi:10.1038/s41929-022-00880-6 · Cited by 262
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Hsieh, Y.-C., Zhang, Y., Su, D., Volkov, V., Si, R., Wu, L., Zhu, Y., An, W., Liu, P., He, P., et al. (2013) · Nature Communications · doi:10.1038/ncomms3466 · Cited by 229
Wanjala, B. N., Luo, J., Loukrakpam, R., Fang, B., Mott, D., Njoki, P. N., Engelhard, M., Naslund, H. R., Wu, J. K., Wang, L., et al. (2010) · Chemistry of Materials · doi:10.1021/cm101109e · Cited by 226
Zhu, X.-D., Xie, Y., & Liu, Y.-T. (2018) · Journal of Materials Chemistry A · doi:10.1039/c8ta08374f · Cited by 208
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Jose, V., Do, V., Prabhu, P., Peng, C., Chen, S., Zhou, Y., Lin, Y., & Lee, J. (2023) · Advanced Energy Materials · doi:10.1002/aenm.202301119 · Cited by 167
Boyd, P. G., & Woo, T. K. (2016) · CrystEngComm · doi:10.1039/c6ce00407e · Cited by 157
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Jones, A. J., & Iglesia, E. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201406823 · Cited by 142
Perim, E., Lee, D., Liu, Y., Toher, C., Gong, P., Li, Y., Simmons, W. N., Levy, O., Vlassak, J. J., Schroers, J., et al. (2016) · Nature Communications · doi:10.1038/ncomms12315 · Cited by 139
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Han, W., Chen, L., Ma, B., Wang, J., Song, W., Fan, X., Li, Y., Zhang, F., & Peng, W. (2019) · Journal of Materials Chemistry A · doi:10.1039/c8ta11098k · Cited by 109
Silaghi, M.-C., Chizallet, C., Petracovschi, E., Kerber, T., Sauer, J., & Raybaud, P. (2015) · ACS Catalysis · doi:10.1021/cs501474u · Cited by 108
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Li, L., Liu, C., Liu, S., Wang, J., Han, J., Chan, T.-S., Li, Y., Hu, Z., Shao, Q., Zhang, Q., et al. (2022) · ACS Nano · doi:10.1021/acsnano.2c05776 · Cited by 104
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Kim, T., Roy, S. B., Moon, S., Yoo, S., Choi, H., Parale, V. G., Kim, Y., Lee, J., Jun, S. C., Kang, K., et al. (2022) · ACS Nano · doi:10.1021/acsnano.1c10504 · Cited by 99
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Hong, S., Ham, K., Hwang, J., Kang, S., Seo, M. H., Choi, Y., Han, B., Lee, J., & Cho, K. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202209543 · Cited by 83
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Chen, Z., Zhang, X., & Lu, G. (2015) · Chemical Science · doi:10.1039/c5sc02667a · Cited by 66
First-principles thermodynamic description of hydrogen electroadsorption on the Pt(111) surface
Hanh, T. T. T., Takimoto, Y., & Sugino, O. (2014) · Surface Science · doi:10.1016/j.susc.2014.03.006 · Cited by 66
Rationalization of electrocatalysis of nickel phosphide nanowires for efficient hydrogen production
Chung, Y.-H., Gupta, K., Jang, J.-H., Park, H. S., Jang, I., Jang, J. H., Lee, Y.-K., Lee, S.-C., & Yoo, S. J. (2016) · Nano Energy · doi:10.1016/j.nanoen.2016.06.002 · Cited by 66
Zenasni, H., Faraoun, H. I., & Esling, C. (2013) · Journal of Magnetism and Magnetic Materials · doi:10.1016/j.jmmm.2013.01.003 · Cited by 68
Longo, R. C., Cho, K., Brüner, P., Welle, A., Gerdes, A., & Thissen, P. (2015) · ACS Applied Materials & Interfaces · doi:10.1021/am508313g · Cited by 64
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Metadata
- Authors
- Kresse, G., & Hafner, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-01-01
- Volume
- 47
- Issue
- 1
- Pages
- 558-561
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2079105963
- Cited by
- 45,727
- References
- 1
- FWCI
- 39.66
- Type
- journal article
- Language
- en
- Open access
- closed
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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.