Search

Deep learning-based image segmentation has allowed for the fully automated, accurate, and rapid analysis of musculoskeletal (MSK) structures from medical images. However, current approaches were either applied only to 2D cross-sectional images, addressed few structures, or were validated on small datasets, which limit the application in large-scale databases. This study aimed to validate an improved deep learning model for volumetric MSK segmentation of the hip and thigh with uncertainty estimation from clinical computed tomography (CT) images. Databases of CT images from multiple manufacturers/scanners, disease status, and patient positioning were used. The segmentation accuracy, and accuracy in estimating the structures volume and density, i.e., mean HU, were evaluated. An approach for segmentation failure detection based on predictive uncertainty was also investigated. The model has shown an overall improvement with respect to all segmentation accuracy and structure volume/density evaluation metrics. The predictive uncertainty yielded large areas under the receiver operating characteristic (AUROC) curves (AUROCs>=.95) in detecting inaccurate and failed segmentations. The high segmentation and muscle volume/density estimation accuracy, along with the high accuracy in failure detection based on the predictive uncertainty, exhibited the model's reliability for analyzing individual MSK structures in large-scale CT databases., Comment: 29 pages, 7+10supp figures, 8 tables

A college-level benchmark dataset for large language models (LLMs) in the materials science field, MaterialBENCH, is constructed. This dataset consists of problem-answer pairs, based on university textbooks. There are two types of problems: one is the free-response answer type, and the other is the multiple-choice type. Multiple-choice problems are constructed by adding three incorrect answers as choices to a correct answer, so that LLMs can choose one of the four as a response. Most of the problems for free-response answer and multiple-choice types overlap except for the format of the answers. We also conduct experiments using the MaterialBENCH on LLMs, including ChatGPT-3.5, ChatGPT-4, Bard (at the time of the experiments), and GPT-3.5 and GPT-4 with the OpenAI API. The differences and similarities in the performance of LLMs measured by the MaterialBENCH are analyzed and discussed. Performance differences between the free-response type and multiple-choice type in the same models and the influence of using system massages on multiple-choice problems are also studied. We anticipate that MaterialBENCH will encourage further developments of LLMs in reasoning abilities to solve more complicated problems and eventually contribute to materials research and discovery.

In this study, we propose a novel approach for investigating optimization performance by flexible robot coordination in automated warehouses with multi-agent reinforcement learning (MARL)-based control. Automated systems using robots are expected to achieve efficient operations compared with manual systems in terms of overall optimization performance. However, the impact of overall optimization on performance remains unclear in most automated systems due to a lack of suitable control methods. Thus, we proposed a centralized training-and-decentralized execution MARL framework as a practical overall optimization control method. In the proposed framework, we also proposed a single shared critic, trained with global states and rewards, applicable to a case in which heterogeneous agents make decisions asynchronously. Our proposed MARL framework was applied to the task selection of material handling equipment through automated order picking simulation, and its performance was evaluated to determine how far overall optimization outperforms partial optimization by comparing it with other MARL frameworks and rule-based control methods., Comment: 8 pages, 4 figures, accepted at International Conference on Intelligent Robots and Systems (IROS2023)

Radio galaxies are a key population to understand the importance of relativistic jets in AGN feedback. We present the results of a systematic, broadband X-ray spectral analysis of hard X-ray selected radio galaxies to investigate their nuclear structures. In this study, we focus on the seven most radio-loud, X-ray obscured narrow line radio galaxies in the \textit{Swift}/BAT 70 month AGN catalog. The spectra from 0.5 keV up to 66 keV obtained with \textit{Suzaku} and \textit{NuSTAR} of six objects are newly analyzed here by utilizing the X-ray clumpy torus model (XCLUMPY), whereas we refer to Ogawa et al. (2021) for the results of Centaurus A. We find that these radio galaxies have similar torus covering fractions compared with radio quiet AGNs at the same Eddington ratios ($-3 < \log \lambda_{\rm Edd} < -1$). This result implies that (1) the torus structure is not an important factor that determines the presence of jets and (2) AGN jets have physically little effect on the torus., Comment: 10 pages (4 tables/14 figures in the main text), accepted in MNRAS

We propose a novel method for joint estimation of shape and pose of rigid objects from their sequentially observed RGB-D images. In sharp contrast to past approaches that rely on complex non-linear optimization, we propose to formulate it as a neural optimization that learns to efficiently estimate the shape and pose. We introduce Deep Directional Distance Function (DeepDDF), a neural network that directly outputs the depth image of an object given the camera viewpoint and viewing direction, for efficient error computation in 2D image space. We formulate the joint estimation itself as a Transformer which we refer to as TransPoser. We fully leverage the tokenization and multi-head attention to sequentially process the growing set of observations and to efficiently update the shape and pose with a learned momentum, respectively. Experimental results on synthetic and real data show that DeepDDF achieves high accuracy as a category-level object shape representation and TransPoser achieves state-of-the-art accuracy efficiently for joint shape and pose estimation.

Gate-induced modulation of the spin-orbit interaction (SOI) in a 1.5 nm-thick Pd thin film grown on a ferrimagnetic insulator was investigated. Efficient charge accumulation by ionic gating enables a substantial upshift in the Fermi level of the Pd film, which was corroborated by suppression of the resistivity in the Pd. Electromotive forces arising from the inverse spin Hall effect in Pd under spin pumping were substantially modulated by the gating, in consequence of the modulation of the spin Hall conductivity of Pd as in an ultrathin Pt film. The same experiment using a thin Cu film, for which the band structure is largely different from Pd and Pt and its SOI is quite small, provides further results supporting our claim. The results obtained help in developing a holistic understanding of the gate-tunable SOI in solids and confirm a previous explanation of the significant modulation of the spin Hall conductivity in an ultrathin Pt film by gating., Comment: 15 pages, 4 figures

IW And stars are a recently recognized group of dwarf novae which are characterized by a repeated sequence of brightening from a standstill-like phase with damping oscillations followed by a deep dip. Kimura et al. (2019) recently proposed a model based on thermal-viscous disk instability in a tilted disk to reproduce the IW And-type characteristics. IM Eri experienced the IW And-type phase in 2018 and we recorded three cycles of the (damping) oscillation phase terminated by brightening. We identified two periods during the IW And-type state: 4-5 d small-amplitude (often damping) oscillations and a 34-43 d long cycle. This behavior is typical for an IW And-type star. The object gradually brightened within the long cycle before the next brightening which terminated the (damping) oscillation phase. This observation agrees with the increasing disk mass during the long cycle predicted by a model of thermal-viscous disk instability in a tilted disk (Kimura et al. 2019). We, however, did not succeed in detecting negative superhumps, which are considered to be the signature of a tilted disk., Comment: 6 pages, 3 figures, si.pdf (supporting information), accepted for publication in PASJ

Kitaev quantum spin liquids host Majorana fermions via the fractionalization of spins. In a magnetic field, the Majorana fermions were predicted to comprise a topological state, which has attracted great attention by the discovery of the half-quantized thermal Hall conductivity. Nevertheless, a reliable theory remains elusive for the field effect, especially at finite temperature. Here we present unbiased large-scale numerical results for the Kitaev model in a wide range of magnetic field and temperature. We find that the unconventional paramagnetic region showing fractional spin dynamics extends at finite temperature, far beyond the field range where the topological state is expected at zero temperature. Our results show the confinement-deconfinement behavior between the fractional Majorana excitations and the conventional magnons., Comment: 6 pages, 4 figures, accepter for the publication in Physical Review B: Rapid Communications

Quantum spin liquid involves fractionalized quasipariticles such as spinons and visons. They are expressed as itinerant Majorana fermions and $Z_2$ fluxes in the Kitaev model with bond-dependent exchange interactions on a honeycomb spin lattice. The observation has recently attracted attention for a candidate material $\alpha$-RuCl$_3$, showing spin liquid behaviour induced by a magnetic field. Since the observable spin excitation is inherently composed of the two quasiparticles, which further admix each other by setting in the magnetic field as well as non-Kitaev interactions, their individual identification remains challenging. Here we report an emergent low-lying spin excitation through nuclear magnetic and quadrupole resonance measurements down to $\sim 0.4$ K corresponding to $1/500$ of the exchange energy under the finely tuned magnetic field across the quantum critical point. We determined the critical behaviour of low-lying excitations and found evolution of two kinds of the spin gap at high fields. The two excitations exhibit repulsive magnetic field dependence, suggesting anti-crossing due to the hybridization between fractionalized quasiparticles., Comment: 5 pages, 4 figures

The long-sought quantum spin liquid is a quantum-entangled magnetic state leading to the fractionalization of spin degrees of freedom. Quasiparticles emergent from the fractionalization affect not only the ground state properties but also thermodynamic behavior in a peculiar manner. We here investigate how the spin dynamics evolves from the high-temperature paramagnet to the quantum spin liquid ground state, for the Kitaev spin model describing the fractionalization into itinerant matter fermions and localized $Z_2$ gauge fluxes. Beyond the previous study [J. Yoshitake, J. Nasu, and Y. Motome, Phys. Rev. Lett. $\textbf{117}$, 157203 (2016)], in which the mean-field nature of the cluster dynamical mean-field theory prevented us from studying low-temperature properties, we develop a numerical technique by applying the continuous-time quantum Monte Carlo (CTQMC) method to statistical samples generated by the quantum Monte Carlo (QMC) method in a Majorana fermion representation. This QMC+CTQMC method is fully unbiased and enables us to investigate the low-temperature spin dynamics dominated by thermally excited gauge fluxes, including the unconventional phase transition caused by gauge flux loops in three dimensions, which was unreachable by the previous methods. We apply this technique to the Kitaev model in both two and three dimensions. Our results clearly distinguish two cases: while the dynamics changes smoothly through the crossover in the two-dimensional honeycomb case, it exhibits singular behaviors at the phase transition in the three-dimensional hyperhoneycomb case. We show that the low-temperature spin dynamics is a sensitive probe for thermally fluctuating gauge fluxes that behave very differently between two and three dimensions.

A prominent feature of quantum spin liquids is fractionalization of the spin degree of freedom. Fractionalized excitations have their own dynamics in different energy scales, and hence, affect finite-temperature ($T$) properties in a peculiar manner even in the paramagnetic state harboring the quantum spin liquid state. We here present a comprehensive theoretical study of the spin dynamics in a wide $T$ range for the Kitaev model on a honeycomb lattice, whose ground state is such a quantum spin liquid. In this model, the fractionalization occurs to break up quantum spins into itinerant matter fermions and localized gauge fluxes, which results in two crossovers at very different $T$ scales. Extending the previous study for the isotropic coupling case [J. Yoshitake, J. Nasu, and Y. Motome, Phys. Rev. Lett. ${\textbf 117}$, 157203 (2016)], we calculate the dynamical spin structure factor, the NMR relaxation rate, and the magnetic susceptibility while changing the anisotropy in the exchange coupling constants, by using the dynamical mean-field theory and the continuous-time quantum Monte Carlo method based on a Majorana fermion representation. We find that the system exhibits peculiar behaviors below the high-$T$ crossover whose temperature is comparable to the average of the exchange constants, reflecting the spin fractionalization in the paramagnetic region. Among them, the dichotomy between the static and dynamical spin correlations is unusual behavior hardly seen in conventional magnets. We discuss the relation between the dichotomy and the spatial configuration of gauge fluxes. Our results could stimulate further experimental and theoretical analyses of candidate materials for the Kitaev quantum spin liquids.

In conventional insulating magnets, heat is carried by magnons and phonons. In contrast, when the magnets harbor a quantum spin liquid state, emergent quasiparticles from the fractionalization of quantum spins can carry heat. Here, we investigate unconventional thermal transport yielded by such exotic carriers, in both longitudinal and transverse components, for the Kitaev model, whose ground state is exactly shown to be a quantum spin liquid with fractional excitations described as itinerant Majorana fermions and localized $Z_2$ fluxes. We find that the longitudinal thermal conductivity exhibits a broad peak at very different temperatures between the zero and nonzero frequency components, reflecting the spin fractionalization. On the other hand, the transverse thermal conductivity induced by the magnetic field shows nonmonotonic temperature dependence, due to thermal excitations of the localized $Z_2$ fluxes. In the low-temperature limit, the temperature-linear coefficient rapidly approaches a quantized value, as expected from the topologically nontrivial nature of itinerant Majorana fermions. The characteristic behaviors provide experimentally-accessible evidences of fractional excitations in the proximity to Kitaev quantum spin liquid., Comment: 5 pages, 3 figures

Kitaev quantum spin liquid is a topological magnetic quantum state characterized by Majorana fermions of fractionalized spin excitations, which are identical to their own antiparticles. Here, we demonstrate emergence of Majorana fermions thermally fractionalized in the Kitaev honeycomb spin lattice {\alpha}-RuCl3. The specific heat data unveil the characteristic two-stage release of magnetic entropy involving localized and itinerant Majorana fermions. The inelastic neutron scattering results further corroborate these two distinct fermions by exhibiting quasielastic excitations at low energies around the Brillouin zone center and Y-shaped magnetic continuum at high energies, which are evident for the ferromagnetic Kitaev model. Our results provide an opportunity to build a unified conceptual framework of fractionalized excitations, applicable also for the quantum Hall states, superconductors, and frustrated magnets.

While phase transitions between magnetic analogs of three states of matter --- a long-range ordered state, paramagnet, and spin liquid --- have been extensively studied, the possibility of "liquid-liquid" transitions, namely, between different spin liquids, remains elusive. By introducing the additional Ising coupling into the honeycomb Kitaev model with bond asymmetry, we discover that the Kitaev spin liquid turns into a spin-nematic quantum paramagnet before a magnetic order is established by the Ising coupling. The quantum phase transition between the two liquid states accompanies a topological change driven by fractionalized excitations, the $Z_2$ gauge fluxes, and is of first order. At finite temperatures, this yields a persisting first-order transition line that terminates at a critical point located deep inside the regime where quantum spins are fractionalized. It is suggested that similar transitions may occur in other perturbed Kitaev magnets with bond asymmetry., Comment: 8 pages, 6 figures

Experimental identification of quantum spin liquids remains a challenge, as the pristine nature is to be seen in asymptotically low temperatures. We here theoretically show that the precursor of quantum spin liquids appears in the spin dynamics in the paramagnetic state over a wide temperature range. Using the cluster dynamical mean-field theory and the continuous-time quantum Monte Carlo method, which are newly developed in the Majorana fermion representation, we calculate the dynamical spin structure factor, relaxation rate in nuclear magnetic resonance, and magnetic susceptibility for the honeycomb Kitaev model whose ground state is a canonical example of the quantum spin liquid. We find that dynamical spin correlations show peculiar temperature and frequency dependence even below the temperature where static correlations saturate. The results provide the experimentally-accessible symptoms of the fluctuating fractionalized spins evincing the quantum spin liquids., Comment: accepted for publication in Phys. Rev. Lett

The Hayabusa2 spacecraft collected samples from the surface of the carbonaceous near-Earth asteroid (162173) Ryugu, and brought them to Earth. The samples were expected to contain organic molecules, which record processes that occurred in the early Solar System. We analyzed organic molecules extracted from the Ryugu surface samples. We identify a variety of molecules containing the atoms CHNOS, formed by methylation, hydration, hydroxylation, and sulfurization reactions. Amino acids, aliphatic amines, carboxylic acids, polycyclic aromatic hydrocarbons, and nitrogen-heterocyclic compounds were detected, with properties consistent with an abiotic origin. These compounds likely arose from aqueous reaction on Ryugu’s parent body and are similar to organics in Ivuna-type meteorites. These molecules can survive on the surfaces of asteroids and be transported throughout the Solar System.

We combined the genetic crossover, which is one of the operations of genetic algorithm, and replica-exchange method in parallel molecular dynamics simulations. The genetic crossover and replica-exchange method can search the global conformational space by exchanging the corresponding parts between a pair of conformations of a protein. In this study, we applied this method to an $\alpha$-helical protein, Trp-cage mini protein, which has 20 amino-acid residues. The conformations obtained from the simulations are in good agreement with the experimental results., Comment: 5 pages, 3 figures, Molecular Simulation 41 (2015), in press (the title is changed). arXiv admin note: substantial text overlap with arXiv:1505.05709

Many proteins carry out their biological functions by forming the characteristic tertiary structures. Therefore, the search of the stable states of proteins by molecular simulations is important to understand their functions and stabilities. However, getting the stable state by conformational search is difficult, because the energy landscape of the system is characterized by many local minima separated by high energy barriers. In order to overcome this difficulty, various sampling and optimization methods for conformations of proteins have been proposed. In this study, we propose a new conformational search method for proteins by using genetic crossover and Metropolis criterion. We applied this method to an $\alpha$-helical protein. The conformations obtained from the simulations are in good agreement with the experimental results., Comment: 4 pages, 3 figures

Tin monosulfide (SnS) is a naturally p-type semiconductor with a layered crystal structure, but no reliable n-type SnS has been obtained by conventional aliovalent ion substitution. In this work, carrier polarity conversion to n-type was achieved by isovalent ion substitution for polycrystalline SnS thin films on glass substrates. Substituting Pb2+ for Sn2+ converted the majority carrier from hole to electron, and the free electron density ranged from 1012 to 1015 cm-3 with the largest electron mobility of 7.0 cm2/(Vs). The n-type conduction was confirmed further by the position of the Fermi level (EF) based on photoemission spectroscopy and electrical characteristics of pn heterojunctions. Density functional theory calculations reveal that the Pb substitution invokes a geometrical size effect that enlarges the interlayer distance and subsequently reduces the formation energies of Sn and Pb interstitials, which work as electron donors.

Beta-BaZn2As2 is known to be a p-type semiconductor with the layered crystal structure similar to that of LaZnAsO, leading to the expectation that beta-BaZn2As2 and LaZnAsO have similar bandgaps; however, the bandgap of beta-BaZn2As2 (previously-reported value ~0.2 eV) is one order of magnitude smaller than that of LaZnAsO (1.5 eV). In this paper, the reliable bandgap value of beta-BaZn2As2 is determined to be 0.23 eV from the intrinsic region of the tem-perature dependence of electrical conductivity. The origins of this narrow bandgap are discussed based on the chemi-cal bonding nature probed by 6 keV hard X-ray photoemission spectroscopy, hybrid density functional calculations, and the ligand theory. One origin is the direct As-As hybridization between adjacent [ZnAs] layers, which leads to a secondary splitting of As 4p levels and raises the valence band maximum. The other is that the non-bonding Ba 5dx2-y2 orbitals form unexpectedly deep conduction band minimum (CBM) in beta-BaZn2As2 although the CBM of LaZnAsO is formed mainly of Zn 4s. These two origins provide a quantitative explanation for the bandgap difference between beta-BaZn2As2 and LaZnAsO.

Structure and chemical features of layered compounds BaM2Ge4Ch6 (M = Rh, Ir; Ch = S, Se) synthesized under high-pressure and high-temperature method are systematically studied. These compounds crystallize in an orthorhombic phase with space group Pbca (No. 61). The remarkable structural feature is to have the M-Ge-Ch pyrite-type building units, stacking with Ba-Ch layers alternatively along c axis. It is very rare and novel that pyrite-type subunits as the building blocks in the layered compounds. Theoretical calculations and experimental results indicate that there are strongly polarized covalent bonds between Ge and Ch atoms, forming heteromolecule-like anions in these compounds. Moreover, Ge atoms in this structure exhibit unusual valence state (~ +1) due to the tetrahedral coordination environment of Ge atoms along with M and Ch atoms simultaneously., Comment: 24 pages, 12 figures, 5 tables

We report the emergence of superconductivity in Ca2InN consisting of a 2-dimensional (2D) array of zigzag indium chains embedded between Ca2N layers. A sudden drop of resistivity and a specific-heat (Cp) jump attributed to the superconducting transition were observed at 0.6 K. The Sommerfeld coefficient {\gamma}= 4.24 mJ/mol K2 and Debye temperature {\Theta}D = 322 K were determined from the Cp of the normal conducting state and the superconducting volume fraction was estimated to be ~80% from the Cp jump, assuming a BCS-type weak coupling. Density functional theory calculations demonstrated that the electronic bands near the Fermi level (EF) are mainly derived from In 5p orbitals with {\pi} and {\sigma} bonding states and the Fermi surface is composed of cylindrical parts, corresponding to the quasi-2D electronic state of the In chain array. By integrating the projected density of states of In-p component up to EF, a valence electron population of ~1.6 electrons/In was calculated, indicating that the partially anionic state of In. The In 3d binding energies observed in Ca2InN by x-ray photoemission spectroscopy were negatively shifted from that in In metal. The superconductivity of Ca2InN is associated with the p-p bonding states of the anionic In layer.

The possibility of charge order is theoretically examined for the Kondo lattice model in two dimensions, which does not include bare repulsive interactions. Using two complementary numerical methods, we find that charge order appears at quarter filling in an intermediate Kondo coupling region. The charge ordered ground state is an insulator exhibiting an antiferromagnetic order at charge-poor sites, while the paramagnetic charge-ordered state at finite temperatures is metallic with pseudogap behavior. We confirm that the stability of charge order is closely related with the local Kondo-singlet formation at charge-rich sites. Our results settle the controversy on charge order in the Kondo lattice model in realistic spatial dimensions., Comment: 5 pages, 4 figures

Long-term time variabilities of the OVII (0.57 keV) emission in the soft X-ray diffuse background were studied using six Suzaku annual observations of blank sky towards the Lockman Hole made from 2006 to 2011. After time intervals in which the emission was enhanced on time scales of a few tens of ks were removed, the O VII intensity was found to be constant from 2006 to 2009 within the 90% statistical errors. The intensity in 2010 and 2011 was higher by 2-3 LU (photons/s/cm/sr) than the earlier values. The most plausible origin of the fast variable component is Solar wind charge exchange (SWCX). The intensity increase is not positively correlated with the proton flux at the L1 point. Since all the observations were made in the same season of a year, the variation cannot be explained by parallax of the SWCX induced X-ray emission from the Heliosphere. We consider that it is related to the geometrical change of slow and fast solar wind structures associated with the 11 year solar activity. The observed variation was compared with that expected from the SWCX induced X-ray emission model., Comment: 16 pages, 4 figures, 2 tables, in press, PASJ

We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those obtained by molecular dynamics simulations is used as a criterion for the optimization of force-field parameters. As an example of the applications of the present method, we refined the force-field parameter set of the AMBER ff99SB force field by searching the torsion-energy parameter spaces of $\psi$ (N-C$^{\alpha}$-C-N) and $\zeta$ (C$^{\beta}$-C$^{\alpha}$-C-N) of the backbone dihedral angles. We then performed folding simulations of $\alpha$-helical and $\beta$-hairpin peptides, using the optimized force field. The results showed that the new force-field parameters gave structures more consistent with the experimental implications than the original AMBER ff99SB force field., Comment: 10 pages, (Revtex4.1), 6 figures. arXiv admin note: substantial text overlap with arXiv:1208.6150, arXiv:1206.3909

In this Chapter we review our works on force fields for molecular simulations of protein systems. We first discuss the functional forms of the force fields and present some extensions of the conventional ones. We then present various methods for force-field parameter optimizations. Finally, some examples of our applications of these parameter optimization methods are given and they are compared with the results from the existing force-fields., Comment: 56 pages, (Springer Verlag global LaTeX2e support for multi authored books), 28 figures, 13 tables

Many commonly used force fields for protein systems such as AMBER, CHARMM, GROMACS, OPLS, and ECEPP have amino-acid-independent force-field parameters of main-chain torsion-energy terms. Here, we propose a new type of amino-acid-dependent torsion-energy terms in the force fields. As an example, we applied this approach to AMBER ff03 force field and determined new amino-acid-dependent parameters for $\psi$ and $\psi'$ angles for each amino acid by using our optimization method, which is one of the knowledge-based approach. In order to test the validity of the new force-field parameters, we then performed folding simulations of $\alpha$-helical and $\beta$-hairpin peptides, using the optimized force field. The results showed that the new force-field parameters gave structures more consistent with the experimental implications than the original AMBER ff03 force field., Comment: 10 pages, (Revtex4.1), 3 tables, 6 figures

An acyclic USO on a hypercube is formed by directing its edges in such as way that the digraph is acyclic and each face of the hypercube has a unique sink and a unique source. A path to the global sink of an acyclic USO can be modeled as pivoting in a unit hypercube of the same dimension with an abstract objective function, and vice versa. In such a way, Zadeh's 'least entered rule' and other history based pivot rules can be applied to the problem of finding the global sink of an acyclic USO. In this paper we present some theoretical and empirical results on the existence of acyclic USOs for which the various history based pivot rules can be made to follow a Hamiltonian path. In particular, we develop an algorithm that can enumerate all such paths up to dimension 6 using efficient pruning techniques. We show that Zadeh's original rule admits Hamiltonian paths up to dimension 9 at least, and prove that most of the other rules do not for all dimensions greater than 5.

We present an analysis of a Suzaku observation taken during the geomagnetic storm of 2005 August 23-24. We found time variation of diffuse soft X-ray emission when a coronal mass ejection hit Earth and caused a geomagnetic storm. The diffuse emission consists of fluorescent scattering of solar X-rays and exospheric solarwind charge exchange. The former is characterized by a neutral oxygen emission line due to strong heating of the upper atmosphere during the storm time, while the latter is dominated by a sum of C V, C VI, N VI, N VII, O VII, and O VIII emission lines due to the enhanced solar wind flux in the vicinity of the exosphere. Using the solar wind data taken with the ACE and WIND satellites,a time correlation between the solar wind and the strong O VII line flux were investigated. We estimated necessary column densities for the solar X-ray scattering and exospheric SWCX. From these results, we argue that a part of the solar wind ions enter inside the magnetosphere and cause the SWCX reaction., Comment: 33 pages, 16 figures, accepted for publication in PASJ

As a prototypical self-organization in the system with orbital degeneracy, we theoretically investigate trimer formation on a triangular lattice, as observed in LiVO2. From the analysis of an effective spin-orbital coupled model in the strong correlation limit, we show that the previously-proposed orbital-ordered trimer state is not the lowest-energy state for a finite Hund's-rule coupling. Instead, exploring the ground state in a wide range of parameters for a multiorbital Hubbard model, we find an instability toward a different orbital-ordered trimer state in the intermediately correlated regime in the presence of trigonal crystal field. The trimer phase appears in the competing region among a paramagnetic metal, band insulator, and Mott insulator. The underlying mechanism is nesting instability of the Fermi surface by a synergetic effect of Coulomb interactions and trigonal-field splitting. The results are compared with experiments in triangularlattice compounds, LiVX2 (X=O, S, Se) and NaVO2., Comment: 4 pages, 4 figures, accepted for publication in J. Phys. Soc. Jpn

We report on a new merging group of galaxies, Suzaku J1552+2739 at z ~ 0.08 revealed by a SUZAKU observation. The group was found by observing a junction of galaxy filaments optically identified in the Sloan Digital Sky Survey spectroscopic data. Suzaku J1552+2739 exhibits an irregular morphology and presents several peaks in its X-ray image. A bright elliptical galaxy, observable in the central peak, allows the localization of the group at z = 0.083. We found a significant hot spot visible in the X-ray hardness map, close to the second peak. The spectroscopic temperature is T = 1.6+0.4-0.1 keV within R500 = 0.6 Mpc and T = 3 - 5 keV in the hot spot. We interpret those results as Suzaku J1552+2739 being located in the center of a major merging process. The observation of a galaxy group showing multiple X-ray peaks and a hot spot at the same time is rare and we believe in particular that the study of Suzaku J1552+2739 potentially presents a significant interest to better understand the dynamical and thermal evolution of the intragroup and intracluster medium, as well as its relation with surrounding environment., Comment: 6 pages, 4 figures 1 table, Accepted by ApJ Letters

We report the detection of a time variable OVII line emission in a deep 100 ks Suzaku X-ray Imaging Spectrometer spectrum of the Galactic Ridge X-ray emission. The observed line intensity is too strong (11+/-2 line unit or photon cm^-2 s^-1 str^-1) to be emitted inside the heavily obscured Galactic disk. It showed a factor of two time variation which shows a significant (~4 sigma) correlation with the solar wind O^7+ ion flux. The high line intensity and the good time correlation with the solar wind strongly suggests that it originated from geocoronal solar wind charge exchange emission. We discuss the X-ray line intensity considering a line of sight direction and also theoretical distribution models of the neutral hydrogen and solar wind around the Earth. Our results indicate that X-ray observationsof geocoronal solar wind charge exchange emission can be used to constrain these models., Comment: 14 pages, 5 figures; accepted to PASJ

We propose a new backbone-torsion-energy term in the force field for protein systems. This torsion-energy term is represented by a double Fourier series in two variables, the backbone dihedral angles phi and psi. It gives a natural representation of the torsion energy in the Ramachandran space in the sense that any two-dimensional energy surface periodic in both phi and psi can be expanded by the double Fourier series. We can then easily control secondary-structure-forming tendencies by modifying the torsion-energy surface. For instance, we can increase/decrease the alpha-helix-forming-tendencies by lowering/raising the torsion-energy surface in the alpha-helix region and likewise increase/decrease the beta-sheet-forming tendencies by lowering/raising the surface in the beta-sheet region in the Ramachandran space. We applied our approach to AMBER parm94 and AMBER parm96 force fields and demonstrated that our modifications of the torsion-energy terms resulted in the expected changes of secondary-structure-forming-tendencies by performing folding simulations of alpha-helical and beta-hairpin peptides., Comment: 13 pages, (Revtex4), 5 figures

We consider Kerr-AdS black holes with equal angular momenta in arbitrary odd spacetime dimensions \ge 5. Twisting the Killing vector fields of the black holes, we reproduce the compact Sasaki-Einstein manifolds constructed by Gauntlett, Martelli, Sparks and Waldram. We also discuss an implication of the twist in string theory and M-theory., Comment: 7 pages; Added the Page limit metric and extra parameter \delta shown to be trivial

A new infinite series of Einstein metrics is constructed explicitly on S^2 x S^3, and the non-trivial S^3-bundle over S^2, containing infinite numbers of inhomogeneous ones. They appear as a certain limit of a nearly extreme 5-dimensional AdS Kerr black hole. In the special case, the metrics reduce to the homogeneous Einstein metrics studied by Wang and Ziller. We also construct an inhomogeneous Einstein metric on the non-trivial S^{d-2}-bundle over S^2 from a d-dimensional AdS Kerr black hole. Our construction is a higher dimensional version of the method of Page, which gave an inhomogeneous Einstein metric on CP^2\sharp\bar{CP^2}., Comment: 15 pages, remarks and minor corrections added

We propose a novel method to optimize existing force-field parameters for protein systems. The method consists of minimizing the summation of the square of the force acting on each atom in the proteins with the structures from the Protein Data Bank. We performed this optimization to the partial-charge and torsion-energy parameters of the AMBER parm96 force field, using 100 molecules from the Protein Data Bank. We then performed folding simulations of $\alpha$-helical and $\beta$-hairpin peptides. The optimized force-field parameters gave structures more similar to the experimental implications than the original AMBER force field., Comment: 17 pages, (LaTeX), 5 figures