Biomedical subjects

Seiichiro Ten-no

Publications and source records attributed to Seiichiro Ten-no.

3 recordsLinked to original sources

PubMed2007

New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal.

The author introduces a new method for the exchange commutator integrals in explicitly correlated Møller-Plesset second order perturbation theory. The method is well suited with an analytic Slater-type geminal correlation factor. He also explains the scheme for auxiliary integrals needed for the correlation factor. Based on different Ansätze, he analyzes the performance of the method on correlation energies and reaction enthalpies in detail.

Journal Article↗

PubMed2005

Comparative study on solvation free energy expressions in reference interaction site model integral equation theory.

The performance of the recently proposed partial wave (PW) free energy functional is compared with those of two previous expressions, Gaussian fluctuation (GF) and hypernetted chain (HNC), within the reference interaction site model framework. The applications to the calculations of ambient and supercritical water, solvation free energies of organic molecules, and partition coefficients clearly show that the PW and GF free energy expressions provide more reliable results than the HNC functional, indicating rather associative situations of geometry in ordinary liquids of medium-sized molecules.

Models, Theoretical↗

PubMed2004

Explicitly correlated second order perturbation theory: introduction of a rational generator and numerical quadratures.

A rational generator, which fulfills the cusp conditions for singlet and triplet electron pairs, is proposed and applied to explicitly correlated second order Møller-Plesset perturbation theory calculations. It is shown that the generator in conjunction with frozen geminals improves the convergence of correlation energy without introducing any variational parameters in explicitly correlated functions. A new scheme for three-electron integrals based on numerical quadratures is also illustrated. The method is tested for the convergence of reaction enthalpies with various basis sets.

Journal Article↗