arXiv subjects

S. Hirata

Publications and source records attributed to S. Hirata.

8 recordsLinked to original sources

arXiv2023

Helical Organic and Inorganic Polymers

Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal footing with molecules. This article introduces an {\it ab initio} second-order many-body Green's-function [MBGF(2)] method with nondiagonal, frequency-dependent Dyson self-energy for infinite helical polymers using screw-axis-symmetry-adapted Gaussian-spherical-harmonics basis functions. Together with the Gaussian-basis-set density-functional theory for energies, analytical atomic forces, translational-period force, and helical-angle force, it can compute correlated energy, quasiparticle energy bands, structures, and vibrational frequencies of an infinite helical polymer, which smoothly converge at the corresponding oligomer results. These methods can handle incommensurable structures, which have an infinite translational period and are hard to characterize by any other method, just as efficiently as commensurable structures. We apply these methods to polyethylene ($2/1$ helix), polyacetylene (Peierls' system), and polytetrafluoroethylene ($13/6$ helix) to establish the quantitative accuracy of MBGF(2)/cc-pVDZ in simulating their (angle-resolved) ultraviolet photoelectron spectra, and of B3LYP/cc-pVDZ or 6-31G** in reproducing their structures, infrared and Raman band positions, phonon dispersions, and (coherent and incoherent) inelastic neutron scattering spectra. We then predict the same properties for infinitely catenated chains of nitrogen or oxygen and discuss their possible metastable existence under ambient conditions. They include planar zigzag polyazene (N$_2$)$_x$ (Peierls' system), $11/3$-helical isotactic polyazane (NH)$_x$, $9/4$-helical isotactic polyfluoroazane (NF)$_x$, and $7/2$-helical polyoxane (O)$_x$ as potential high-energy-density materials.

cond-mat.mtrl-sci↗

arXiv2021

Limits on astrophysical antineutrinos with the KamLAND experiment

We report on a search for electron antineutrinos ($\barν_e$) from astrophysical sources in the neutrino energy range 8.3 to 30.8 MeV with the KamLAND detector. In an exposure of 6.72 kton-year of the liquid scintillator, we observe 18 candidate events via the inverse beta decay reaction. Although there is a large background uncertainty from neutral current atmospheric neutrino interactions, we find no significant excess over background model predictions. Assuming several supernova relic neutrino spectra, we give upper flux limits of 60--110 cm$^{-2}$ s$^{-1}$ (90% CL) in the analysis range and present a model-independent flux. We also set limits on the annihilation rates for light dark matter pairs to neutrino pairs. These data improves on the upper probability limit of $^{8}$B solar neutrinos converting into $\barν_e$'s, $P_{ν_e \rightarrow \barν_e} < 3.5\times10^{-5}$ (90% CL) assuming an undistorted $\barν_e$ shape. This corresponds to a solar $\barν_e$ flux of 60 cm$^{-2}$ s$^{-1}$ (90% CL) in the analysis energy range.

astro-ph.HE↗

arXiv2021

The nylon balloon for xenon loaded liquid scintillator in KamLAND-Zen 800 neutrinoless double-beta decay search experiment

The KamLAND-Zen 800 experiment is searching for the neutrinoless double-beta decay of $^{136}$Xe by using $^{136}$Xe-loaded liquid scintillator. The liquid scintillator is enclosed inside a balloon made of thin, transparent, low-radioactivity film that we call Inner Balloon (IB). The IB, apart from guaranteeing the liquid containment, also allows to minimize the background from cosmogenic muon-spallation products and $^{8}$B solar neutrinos. Indeed these events could contribute to the total counts in the region of interest around the Q-value of the double-beta decay of $^{136}$Xe. In this paper, we present an overview of the IB and describe the various steps of its commissioning minimizing the radioactive contaminations, from the material selection, to the fabrication of the balloon and its installation inside the KamLAND detector. Finally, we show the impact of the IB on the KamLAND background as measured by the KamLAND detector itself.

physics.ins-det↗

arXiv2021

Development of highly radiopure NaI(Tl) scintillator for PICOLON dark matter search project

The highly radiopure NaI(Tl) was developed to search for particle candidates of dark matter. The optimized methods were combined to reduce various radioactive impurities. The $^{40}$K was effectively reduced by the re-crystallization method. The progenies of the decay chains of uranium and thorium were reduced by appropriate resins. The concentration of natural potassium in NaI(Tl) crystal was reduced down to 20 ppb. Concentrations of alpha-ray emitters were successfully reduced by appropriate selection of resin. The present concentration of thorium series and 226Ra were $1.2 \pm1.4$ $μ$Bq/kg and $13\pm4$ $μ$Bq/kg, respectively. No significant excess in the concentration of $^{210}$Pb was obtained, and the upper limit was 5.7 $μ$Bq/kg at 90% C. L. The achieved level of radiopurity of NaI(Tl) crystals makes construction of a dark matter detector possible.

physics.ins-det↗

arXiv2021

A Search for Charged Excitation of Dark Matter with the KamLAND-Zen Detector

There are many theories where a dark matter particle is part of a multiplet with an electrically charged state. If WIMP dark matter ($χ^{0}$) is accompanied by a charged excited state ($χ^{-}$) separated by a small mass difference, it can form a stable bound state with a nucleus. In supersymmetric models, the $χ^{0}$ and the $χ^{-}$ could be the neutralino and a charged slepton, such as the neutralino-stau degenerate model. The formation binding process is expected to result in an energy deposition of {\it O}(1--10 MeV), making it suitable for detection in large liquid scintillator detectors. We describe new constraints on the bound state formation with a xenon nucleus using the KamLAND-Zen 400 Phase-II dataset. In order to enlarge the searchable parameter space, all xenon isotopes in the detector were used. For a benchmark parameter set of $m_{χ^{0}} = 100$ GeV and $Δm = 10$ MeV, this study sets the most stringent upper limits on the recombination cross section $\langleσv\rangle$ and the decay-width of $χ^{-}$ of $2.0 \times 10^{-31}$ ${\rm cm^3/s}$ and $1.1 \times 10^{-18}$ GeV, respectively (90\% confidence level).

hep-ex↗

arXiv2020

NWChem: Past, Present, and Future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principledriven methodologies to model complex chemical and materials processes. Over the last few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach and outlook.

physics.chem-ph↗

arXiv2017

Search for cosmic dark matter by means of ultra high purity NaI(Tl) scintillator

The dark matter search project by means of ultra high purity NaI(Tl) scintillator is now underdevelopment. An array of large volume NaI(Tl) detectors whose volume is 12.7 cm$ϕ\times$12.7 cm is applied to search for dark matter signal. To remove radioactive impurities in NaI(Tl) crystal is one of the most important task to find small number of dark matter signals. We have developed high purity NaI(Tl) crystal which contains small amounts of radioactive impurities, $<4$ ppb of $^{nat}$K, 0.3 ppt of Th chain, 58 $μ$Bq/kg of $^{226}$Ra and 30 $μ$Bq/kg of $^{210}$Pb. Future prospects to search for dark matter by means of a large volume and high purity NaI(Tl) scintillator is discussed.

physics.ins-det↗

arXiv2014

Large Negative Quantum Renormalization of Excitation Energies in the Spin-1/2 Kagome Lattice Antiferromagnet Cs$_2$Cu$_3$SnF$_{12}$

Magnetic excitations in the spin-$\frac{1}{2}$ distorted kagome lattice antiferromagnet Cs$_2$Cu$_3$SnF$_{12}$, which has an ordered ground state owing to the strong Dzyaloshinskii-Moriya interaction, were studied using inelastic neutron scattering. Although the spin-wave dispersion can be qualitatively understood in terms of linear spin-wave theory (LSWT), the excitation energies are renormalized by a factor of approximately 0.6 from those calculated by LSWT, almost irrespective of the momentum transfer. This inadequacy of LSWT, which is attributed to quantum fluctuations, provides evidence of negative quantum renormalization in the spin-$\frac{1}{2}$ kagome lattice antiferromagnet.

cond-mat.str-el↗