Recursive polynomial expansion for the matrix step function uses degree-eight components evaluated in three matrix multiplications to reduce overall multiplication count versus prior recursive methods.
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SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.
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Recursive expansion of the matrix step function using polynomials of degree eight
Recursive polynomial expansion for the matrix step function uses degree-eight components evaluated in three matrix multiplications to reduce overall multiplication count versus prior recursive methods.
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SEDACS: A Scalable Framework for Complex Chemistry Simulations
SEDACS is a modular Python package for graph-based linear-scaling QMD simulations that interfaces with external electronic-structure solvers and demonstrates stable runs on systems of tens of thousands of atoms.