M -body density functional theory and the generalized hypernetted-chain equation | Zendy

Toyonori Munakata | Zendy; Kang Kim | Zendy

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M -body density functional theory and the generalized hypernetted-chain equation

Author(s) -

Toyonori Munakata,

Kang Kim

Publication year - 2000

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1288516

Subject(s) - ornstein–zernike equation , verlet integration , chain (unit) , integral equation , physics , mathematics , space (punctuation) , mathematical physics , density functional theory , mathematical analysis , classical mechanics , quantum mechanics , molecular dynamics , linguistics , philosophy

The HNC (hypernetted-chain) theory for two-body correlation in fluids is generalized so that up to M-body (M>2) correlation functions can be obtained self-consistently. Our approach is based on the M-body density functional theory and a generalized Percus idea where maximally M−1 particles are held fixed in space, leading to M−1 HNC equations for the correlation functions. These are supplemented with M−1 Ornstein–Zernike relations to give a closed set of equations. Due to the rather complicated structure of the coupled integral equations, we explicitly present the equations for the case M=3, which are compared with the HNC2 equations by Verlet. The M=3 theory is numerically solved for the case of a one-dimensional liquid.

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