TY - JOUR

T1 - Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation

AU - Ishizuka, R.

AU - Yoshida, N.

N1 - Funding Information:
Authors are supported by Grant-in-Aid for Young Scientists (B) from Japan Society for the Promotion of Science (JSPS) and Grant-in-Aid for Scientific Research on Innovative Areas (20107008, 23118719) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan. We thank Professor B. Montgomery. Pettitt for stimulating discussions.

PY - 2012/3/21

Y1 - 2012/3/21

N2 - In this article, we propose an efficient algorithm for solving six-dimensional molecular Ornstein-Zernike (MOZ) equation. In this algorithm, the modified direct inversion in iterative subspace, which is known as the fast convergent method for solving the integral equation theory of liquids, is adopted. This method is found to be effective for the convergence of the MOZ equation with a simple initial guess. For the accurate averaging of the correlation functions over the molecular orientations, we use the Lebedev-Laikov quadrature. The appropriate number of grid points for the quadrature is decided by the analysis of the dielectric constant. We also analyze the excess chemical potential of aqueous ions and compare the results of the MOZ with those of the reference interaction site model.

AB - In this article, we propose an efficient algorithm for solving six-dimensional molecular Ornstein-Zernike (MOZ) equation. In this algorithm, the modified direct inversion in iterative subspace, which is known as the fast convergent method for solving the integral equation theory of liquids, is adopted. This method is found to be effective for the convergence of the MOZ equation with a simple initial guess. For the accurate averaging of the correlation functions over the molecular orientations, we use the Lebedev-Laikov quadrature. The appropriate number of grid points for the quadrature is decided by the analysis of the dielectric constant. We also analyze the excess chemical potential of aqueous ions and compare the results of the MOZ with those of the reference interaction site model.

UR - http://www.scopus.com/inward/record.url?scp=84859233363&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84859233363&partnerID=8YFLogxK

U2 - 10.1063/1.3693623

DO - 10.1063/1.3693623

M3 - Article

C2 - 22443748

AN - SCOPUS:84859233363

VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

M1 - 114106

ER -