12 lines
467 B
Text
12 lines
467 B
Text
A molecular dynamics package based around self-consistent-charge density
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functional tight binding theory.
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Features:
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* Forces computed at the SCC-DFTB level.
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* Provides forces and the potential component of the total energy.
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* Integrates the electronic degrees of freedom (XL) (provides charges).
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* Solves the electronic structure of the system.
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* Several solvers such as SP2, Truncated SP2, Chebyshev polynomial
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expansion, etc.
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WWW: https://github.com/lanl/LATTE
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