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41.
Acceleration of self‐consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function
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The Lagrange interpolation of molecular orbital (LIMO) method, which reduces the number of self‐consistent field iterations in ab initio molecular dynamics simulations with the Hartree–Fock method and the Kohn–Sham density functional theories, is extended to the theory of multiconfigurational wave functions. We examine two types of treatments for the active orbitals that are partially occupied. The first treatment, as denoted by LIMO(C), is a simple application of the conventional LIMO method to the union of the inactive core and the active orbitals. The second, as denoted by LIMO(S), separately treats the inactive core and the active orbitals. Numerical tests to compare the two treatments clarify that LIMO(S) is superior to LIMO(C). Further applications of LIMO(S) to various systems demonstrate its effectiveness and robustness. © 2014 Wiley Periodicals, Inc. 相似文献
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Taisuke Matsuno Yusuke Nakai Yutaka Maniwa Maki Someya Sota Sato Hiroyuki Isobe 《化学:亚洲杂志》2020,15(2):273-278
In a tight host–guest complex assembled solely by nondirectional van der Waals forces, unique motions of the guest, such as solid‐state inertial rotations, emerge. The regulation of dynamic motions is an important element to be explored for novel functions of such complexes, which may be seemingly difficult to achieve because of the nondirectionality of the assembling forces. A regulated, single‐axis rotation was made possible by choosing an appropriate shape of the guest in the tubular host. Specifically, an ellipsoidal guest was made to stand along a cylinder axis of the host, which consequently resulted in single‐axis rotations of the guest in the solid. The rotational frequency was considerably high for solid‐state rotations but was suppressed to 10 GHz, which was 1/20 of the isotropic rotation of a spherical guest. In‐depth kinetic analyses quantitatively revealed that the entropy cost was a determining factor that regulated the dynamics. 相似文献
44.
We present the validity of in-line-type differential push-pull methods using segmented gratings with respect to arrangement
errors by numerical calculation for the first time. In these differential push-pull methods, the segmented gratings for generating
subspots are divided into more than two regions, each with a specific width and a specific phase value, and are ideally arranged
on the optical axis. We calculate tracking error signals in these methods with respect to the arrangement errors against the
optical axis under parameter conditions of the widths of the segmented regions of the gratings. The obtained results show
that the grating with a simpler configuration with two regions reveals good compatibility between DVD-recordable (DVD-R) and
DVD-random access memory (DVD-RAM) compared with those with three or four regions, when the arrangement error is less than
10% of the radius of the incident laser beam. 相似文献
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An electrical resistivity minimum has been found at low temperature in high-concentrated Cr alloys with an antiferromagnetic long-range order. The anomalous part obtained under a simple assumption is approximately proportional to ? log T, and increases with Cr concentration up to the solubility limit. 相似文献
47.
Morimoto Y Kohyama S Nakai K Matsuo H Karasawa F Kikuchi M 《Photochemistry and photobiology》2003,78(4):372-376
Several studies have shown that UV irradiation may be effective for preventing vascular restenosis or vasopasm. However, the long-term effects of UV light on the physiological properties of vessels such as arterial tension have not been elucidated. We therefore studied the long-term effects of UV using rat carotid arteries treated with UV-B light (wavelength = 313 nm, total energy = 14 mJ/mm2). The animals were sacrificed at 1, 7 and 14 days after UV light exposure, and the carotid arteries were studied by light microscopy and the contractile responses of isolated arterial rings were recorded under isometric tension. UV treatment had induced a substantial loss of smooth muscle cells (SMC) along the entire circumference of the media on days 7 and 14, whereas loss of SMC on day 1 was negligible. Contractile responses of arteries that had been exposed to UV light were significantly reduced on days, 1, 7 and 14. The susceptibility of UV-treated arteries to phenylephrine and prostaglandin F2 alpha was significantly decreased on days 1 and 7, but decreased susceptibility was not seen on day 14. Acetylcholine-induced relaxations were not altered by UV treatment. These results suggest that the long-term effect of UV light is an attenuation of smooth muscle contractility without impairment of endothelial function. 相似文献
48.
Shigenori Kashimura Yoshiyuki Tane Yoshihiro Murai Tomohiro Nakai Ryuich Hirose 《Tetrahedron letters》2008,49(2):269-271
Reduction of dichlorosilanes with Mg metal in the presence of Lewis acid and LiCl was found to be the highly practical method for the synthesis of polysilanes. 相似文献
49.
A new method to remove water adsorbed on flouride glass preforms is reported. This method, using NF3 plasma, can remove surface water on fluoride glasses 相似文献
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