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Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions
Abstract
We present a new method for performing finite-temperature ab initio total-energy calculations at long length scales, which we demonstrate with a dynamics calculation of 50 \AA{}-long phonon modes in silicon. The method involves both a prescription for the analytic continuation of tradional fermionic energy functionals into the space of nonorthonormal single-particle orbitals (speeding convergence to the minimum) and insights into the common computational physics problem of solving by iterative refinement for the state of a complex system as a function of a continuous external parameter.
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Citations
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
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Gonze, X., & Lee, C. (1997) · Physical Review B · doi:10.1103/physrevb.55.10355 · Cited by 3,412
The Geometry of Algorithms with Orthogonality Constraints
Edelman, A., Arias, T. A., & Smith, S. T. (1998) · SIAM Journal on Matrix Analysis and Applications · doi:10.1137/s0895479895290954 · Cited by 2,685
Self-citationFirst-principles theory of ferroelectric phase transitions for perovskites: The case ofBaTiO3
Zhong, W., Vanderbilt, D., & Rabe, K. M. (1995) · Physical Review B · doi:10.1103/physrevb.52.6301 · Cited by 785
Metadata
- Authors
- Arias, T. A., Payne, M. C., & Joannopoulos, J. D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-08-17
- Volume
- 69
- Issue
- 7
- Pages
- 1077-1080
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W1996728110
- Cited by
- 248
- References
- 0
- FWCI
- 8.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Arias, T. A., Payne, M. C., & Joannopoulos, J. D. (1992). Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions. Physical Review Letters. https://doi.org/10.1103/physrevlett.69.1077
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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