By Holger Fehske, Ralf Schneider, Alexander Weiße
Complicated many-particle difficulties abound in nature and in examine alike. Plasma physics, statistical physics and condensed subject physics, as fundamental examples, are all seriously depending on effective equipment for fixing such difficulties. Addressing graduate scholars and younger researchers, this ebook provides an summary and creation to state of the art numerical tools for learning interacting classical and quantum many-particle platforms. A extensive variety of concepts and algorithms are lined, and emphasis is put on their implementation on glossy high-performance computers.
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5. Splitting the sum for point charges into two rapidly convergent series for Gaussianshaped charges 1 Introduction to Molecular Dynamics 33 plus a term which exactly cancels the third term. This gives N ′ Vs (r i ) = qj n j=1 erfc(α|r ij + n|) . 75) Now for the reciprocal-space sum, consider the charge density of the whole lattice at some arbitrary position r ρ(r) = j qj δ(r − rj ) . 77) k where k = 2π/(L(ix , iy , iz )); iα = 0, 1, 2, . . etc. 78) L3 where the integration is restricted to the unit cell volume V = L3 .