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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SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 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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SALMON 2.3: Implementation of divide-and-conquer ground-state initialization for large-scale real-time TDDFT
SALMON 2.3 implements divide-and-conquer DFT ground-state initialization with orbital reconstruction, achieving linear scaling and enabling real-time TDDFT on systems up to 4134 atoms.