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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
Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationA fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
The surface science of titanium dioxide
Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587
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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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).
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