ESP accelerates Ewald summation in MD simulations via prolate spheroidal wave functions, delivering 3-10x speedups in electrostatics and 2.5-5x overall MD gains at scale without accuracy loss.
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Accelerating Molecular Dynamics Simulations using Fast Ewald Summation with Prolates
ESP accelerates Ewald summation in MD simulations via prolate spheroidal wave functions, delivering 3-10x speedups in electrostatics and 2.5-5x overall MD gains at scale without accuracy loss.