2024-03-28T11:25:15Z
https://nagoya.repo.nii.ac.jp/oai
oai:nagoya.repo.nii.ac.jp:00010785
2023-01-16T03:56:39Z
336:695:696
Anisotropic carrier transport properties in layered cobaltate epitaxial films grown by reactive solid-phase epitaxy
Sugiura, Kenji
Ohta, Hiromichi
Nakagawa, Shin-ichi
Huang, Rong
Ikuhara, Yuichi
Nomura, Kenji
Hosono, Hideo
Koumoto, Kunihito
open access
Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior per mission of the author and the American Institute of Physics.
electrical resistivity
scanning electron
Seebeck effect
semiconductor epitaxial layers
semiconductor materials
sodium compounds
transmission electron microscopy
We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method.We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E0 space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an α-helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution.
American Institite of Physics
2009-04-16
eng
journal article
VoR
http://hdl.handle.net/2237/12628
https://nagoya.repo.nii.ac.jp/records/10785
https://doi.org/10.1063/1.3119631
0003-6951
APPLIED PHYSICS LETTERS
94
15
152105
152105
https://nagoya.repo.nii.ac.jp/record/10785/files/JChemPhys_130_214105.pdf
application/pdf
1.5 MB
2018-02-20