Sökning: "FFTW"

Hittade 1 avhandling innehållade ordet FFTW.

1. 1. Algorithms for Molecular Dynamics Simulations

   Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; Physical chemistry; Fysikalisk kemi;

   Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER