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- W2081879062 abstract "We report here on development of a density functional tight binding (DFTB) simulation approach for carbon under extreme pressures and temperatures that includes an expanded basis set and an environmentally dependent repulsive energy. We find that including d-orbital interactions in the DFTB Hamiltonian improves determination of the electronic states at high pressure–temperature conditions, compared to standard DFTB implementations that utilize s- and p-orbitals only for carbon. We then determine a three-body repulsive energy through fitting to diamond, BC8, and simple cubic cold compression curve data, as well pressures from metallic liquid configurations from density functional theory (DFT) simulations. Our new model (DFTB-p3b) yields approximately 2 orders of magnitude increase in computational efficiency over standard DFT while retaining its accuracy for condensed phases of carbon under a wide range of conditions, including the metallic liquid phase at conditions up to 2000 GPa and 30 000 K. Our results provide a straightforward method by which DFTB can be extended to studies of covalently bonded materials under extremely high pressures and temperatures such as the interiors of planets and other large celestial bodies." @default.
- W2081879062 created "2016-06-24" @default.
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- W2081879062 date "2013-04-08" @default.
- W2081879062 modified "2023-09-25" @default.
- W2081879062 title "Determination of a Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Carbon Under Extreme Pressures and Temperatures" @default.
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- W2081879062 cites W1973171328 @default.
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- W2081879062 cites W1976849002 @default.
- W2081879062 cites W1979544533 @default.
- W2081879062 cites W1986510327 @default.
- W2081879062 cites W1987923991 @default.
- W2081879062 cites W1992191950 @default.
- W2081879062 cites W1993636780 @default.
- W2081879062 cites W1994864741 @default.
- W2081879062 cites W1995172399 @default.
- W2081879062 cites W2000413114 @default.
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- W2081879062 cites W2009158916 @default.
- W2081879062 cites W2013753981 @default.
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- W2081879062 doi "https://doi.org/10.1021/jp312759j" @default.
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