arXiv subjects

Masahiko Okumura

Publications and source records attributed to Masahiko Okumura.

18 recordsLinked to original sources

arXiv2024

Specific Heat Anomalies and Local Symmetry Breaking in (Anti-)Fluorite Materials: A Machine Learning Molecular Dynamics Study

Understanding the high-temperature properties of materials with (anti-)fluorite structures is crucial for their application in nuclear reactors. In this study, we employ machine learning molecular dynamics (MLMD) simulations to investigate the high-temperature thermal properties of thorium dioxide, which has a fluorite structure, and lithium oxide, which has an anti-fluorite structure. Our results show that MLMD simulations effectively reproduce the reported thermal properties of these materials. A central focus of this work is the analysis of specific heat anomalies in these materials at high temperatures, commonly referred to as Bredig, pre-melting, or $λ$-transitions. We demonstrate that a local order parameter, analogous to those used to describe liquid-liquid transitions in supercooled water and liquid silica, can effectively characterize these specific heat anomalies. The local order parameter identifies two distinct types of defective structures: lattice defect-like and liquid-like local structures. Above the transition temperature, liquid-like local structures predominate, and the sub-lattice character of mobile atoms disappears.

cond-mat.mtrl-sci↗

arXiv2024

Kolmogorov--Arnold networks in molecular dynamics

We explore the integration of Kolmogorov Networks (KANs) into molecular dynamics (MD) simulations to improve interatomic potentials. We propose that widely used potentials, such as the Lennard-Jones (LJ) potential, the embedded atom model (EAM), and artificial neural network (ANN) potentials, can be interpreted within the KAN framework. Specifically, we demonstrate that the descriptors for ANN potentials, typically constructed using polynomials, can be redefined using KAN's non-linear functions. By employing linear or cubic spline interpolations for these KAN functions, we show that the computational cost of evaluating ANN potentials and their derivatives is reduced.

cond-mat.mtrl-sci↗

arXiv2020

Self-learning Monte Carlo method with Behler-Parrinello neural networks

We propose a general way to construct an effective Hamiltonian in the Self-learning Monte Carlo method (SLMC), which speeds up Monte Carlo simulations by training an effective model to propose uncorrelated configurations in the Markov chain. Its applications are, however, limited. This is because it is not obvious to find the explicit form of the effective Hamiltonians. Particularly, it is difficult to make trainable effective Hamiltonians including many-body interactions. In order to overcome this critical difficulty, we introduce the Behler-Parrinello neural networks (BPNNs) as "effective Hamiltonian'' without any prior knowledge, which is used to construct the potential-energy surfaces in interacting many particle systems for molecular dynamics. We combine SLMC with BPNN by focusing on a divisibility of Hamiltonian and propose how to construct the element-wise configurations. We apply it to quantum impurity models. We observed significant improvement of the acceptance ratio from 0.01 (the effective Hamiltonian with the explicit form) to 0.76 (BPNN). This drastic improvement implies that the BPNN effective Hamiltonian includes many body interaction, which is omitted in the effective Hamiltonian with the explicit forms. The BPNNs make SLMC more promising.

cond-mat.str-el↗

arXiv2016

Emergence of $η$-pairing ground-state in population-imbalanced attractive Fermi-gases filling $p$ orbitals on 1-D optical lattice

We explore the ground states in population-imbalanced attractive 1-D fermionic optical lattice filling $p$ orbitals over the lowest $s$ one by using the density-matrix-renormalization-group (DMRG) method. The DMRG calculations find the occurrence of spatially non-uniform off-diagonal long-range order. In contrast to Fulde-Ferrel Larkin-Ovchinikov pair as observed in the single-band Hubbard model. The spatial oscillation period of the pair correlation function is widely fixed to be $π$ irrespective of the mismatch between spin-split Fermi surfaces. The ground-state $π$ order corresponds to $η$-pair condensate predicted by Yang [Phys. Rev. Lett. \textbf{63}, 2144 (1989)]. Taking account of the effects of harmonic traps, we confirm that the $η$-pair state distinctly emerges at the center of the trap potential surrounded by perfectly-polarized states even in the trapped cases.

cond-mat.supr-con↗

arXiv2016

Superconductivity in repulsively interacting fermions on a diamond chain: flat-band induced pairing

To explore whether a flat-band system can accommodate superconductivity, we consider repulsively interacting fermions on the diamond chain, a simplest quasi-one-dimensional system that contains a flat band. Exact diagonalization and the density-matrix renormalization group (DMRG) are used to show that we have a significant binding energy of a Cooper pair with a long-tailed pair-pair correlation in real space when the total band filling is slightly below $1/3$, where the dispersive band interacts with the flat band that is empty but close to $E_F$. Pairs selectively formed across the outer sites of the diamond chain are responsible for the pairing correlation. At exactly $1/3$-filling an insulating phase emerges, where the entanglement spectrum indicates the particles on the outer sites are highly entangled and topological. These come from a peculiarity of the flat band in which "Wannier orbits" are not orthogonalizable.

cond-mat.supr-con↗

arXiv2015

Fields of View for Environmental Radioactivity

The gamma component of air radiation dose rates is a function of the amount and spread of radioactive nuclides in the environment. These radionuclides can be natural or anthropogenic in origin. The field of view describes the area of radionuclides on, or below, the ground that is responsible for determining the air dose rate, and hence correspondingly the external radiation exposure. This work describes Monte Carlo radiation transport calculations for the field of view under a variety of situations. Presented first are results for natural 40K and thorium and uranium series radionuclides distributed homogeneously within the ground. Results are then described for atmospheric radioactive caesium fallout, such as from the Fukushima Daiichi Nuclear Power Plant accident. Various stages of fallout evolution are considered through the depth distribution of 134Cs and 137Cs in soil. The fields of view for the natural radionuclides and radiocaesium are different. This can affect the responses of radiation monitors to these nuclides if the detector is partially shielded from the ground within its field of view. The field of view also sets the maximum reduction in air dose rates that can be achieved through local decontamination or remediation measures. This maximum efficiency can be determined quickly from the data presented here for the air dose rate versus the spatial extent of radioactive source on the ground.

physics.med-ph↗

arXiv2015

Evaluation of ambient dose equivalent rates influenced by vertical and horizontal distribution of radioactive cesium in soil in Fukushima Prefecture

The air dose rate in an environment contaminated with 134Cs and 137Cs depends on the amount, depth profile and horizontal distribution of these contaminants within the ground. This paper introduces and verifies a tool that models these variables and calculates ambient dose equivalent rates at 1 m above the ground. Good correlation is found between predicted dose rates and dose rates measured with survey meters in Fukushima Prefecture in areas contaminated with radiocesium from the Fukushima Dai-ichi Nuclear Power Plant accident. This finding is insensitive to the choice for modelling the activity depth distribution in the ground using activity measurements of collected soil layers, or by using exponential and hyperbolic secant fits to the measurement data. Better predictions are obtained by modelling the horizontal distribution of radioactive cesium across an area if multiple soil samples are available, as opposed to assuming a spatially homogeneous contamination distribution. Reductions seen in air dose rates above flat, undisturbed fields in Fukushima Prefecture are consistent with decrement by radioactive decay and downward migration of cesium into soil. Analysis of remediation strategies for farmland soils confirmed that topsoil removal and interchanging a topsoil layer with a subsoil layer result in similar reductions in the air dose rate. These two strategies are more effective than reverse tillage to invert and mix the topsoil.

physics.med-ph↗

arXiv2015

Topographic Effects on Ambient Dose Equivalent Rates from Radiocesium Fallout

Land topography can affect air radiation dose rates by locating radiation sources closer to, or further from, detector locations when compared to perfectly flat terrain. Hills and slopes can also shield against the propagation of gamma rays. To understand the possible magnitude of topographic effects on air dose rates, this study presents calculations for ambient dose equivalent rates at a range of heights above the ground for varying land topographies. The geometries considered were angled ground at the intersection of two planar surfaces, which is a model for slopes neighboring flat land, and a simple conical geometry, representing settings from hilltops to valley bottoms. In each case the radiation source was radioactive cesium fallout, and the slope angle was varied systematically to determine the effect of topography on the air dose rate. Under the assumption of homogeneous fallout across the land surface, and for these geometries and detector locations, the dose rates at high altitudes are more strongly affected by the underlying land topography than those close to ground level. At a height of 300m, uneven topographies can lead to a 50% change in air dose rates compared to if the ground were uniformly flat. However, in practice the effect will more often than not be smaller than this, and heterogeneity in the source distribution is likely to be a more significant factor in determining local air dose rates.

physics.ins-det↗

arXiv2014

Quantum phases in $p$-orbital degenerated attractive 1D fermionic optical lattices

We examine quantum phases emerged by double degeneracy of $p$-orbital bands in attractive atomic Fermi gases loaded on a 1D optical lattice. Our numerical simulations by the density-matrix renormalization group predict the emergence of a state with a charge excitation gap, the Haldane insulator phase. A mapping onto an effective spin-$1$ model reveals its physical origin. Moreover, we show that population imbalance leads to richer diversity of the quantum phases, including a phase-separated polarized state. Finally, we study the effects of harmonic trap potential in this 1D chain.

cond-mat.quant-gas↗

arXiv2012

Nontrivial Haldane phase of an atomic two-component Fermi gas trapped in a 1d optical lattice

We propose how to create a non-trivial Haldane phase in atomic two-component Fermi-gas loaded on one-dimensional (1-D) optical lattice with trap potential. The Haldane phase is naturally formed on $p$-band Mott core in a wide range of the strong on-site repulsive interaction. The present proposal is composed of two steps, one of which is theoretical derivation of an effective 1-D S=1 interacting-chain model from the original tight-binding Hamiltonian handling the two $p$-orbitals, and the other of which is numerical demonstration employing the density-matrix renormalization-group for the formation of the Haldane phase on $p$-band Mott core and its associated features in the original tight-binding model with the harmonic trap potential.

cond-mat.quant-gas↗

arXiv2012

Interference Pattern Formation between Bounded-Solitons and Radiation in Momentum Space: Possible Detection of Radiation from Bounded-Solitons with Bose-Einstein Condensate of Neutral Atoms

We propose an indirect method to observe radiation from an incomplete soliton with sufficiently large amplitude. We show that the radiation causes a notched structure on the envelope of the wave packet in the momentum space. The origin of this structure is a result of interference between the main body of oscillating solitons and the small radiation in the momentum space. We numerically integrate the nonlinear Schrödinger equation and perform Fourier transformation to confirm that the predicted structure really appears. We also show the simple model which reproduces the qualitative result. Experimental detection of the notched structure with Bose-Einstein condensation of neutral atoms is discussed and suitable parameters for this detection experiment are shown.

cond-mat.quant-gas↗

arXiv2011

Decay of Resonance Structure and Trapping Effect in Potential Scattering Problem of Self-Focusing Wave Packet

Potential scattering problems governed by the time-dependent Gross-Pitaevskii equation are investigated numerically for various values of coupling constants. The initial condition is assumed to have the Gaussian-type envelope, which differs from the soliton solution. The potential is chosen to be a box or well type. We estimate the dependences of reflectance and transmittance on the width of the potential and compare these results with those given by the stationary Schrödinger equation. We attribute the behaviors of these quantities to the limitation on the width of the nonlinear wave packet. The coupling constant and the width of the potential play an important role in the distribution of the waves appearing in the final state of scattering.

cond-mat.quant-gas↗

arXiv2011

Performance Acceleration of Kernel Polynomial Method Applying Graphics Processing Units

The Kernel Polynomial Method (KPM) is one of the fast diagonalization methods used for simulations of quantum systems in research fields of condensed matter physics and chemistry. The algorithm has a difficulty to be parallelized on a cluster computer or a supercomputer due to the fine-gain recursive calculations. This paper proposes an implementation of the KPM on the recent graphics processing units (GPU) where the recursive calculations are able to be parallelized in the massively parallel environment. This paper also illustrates performance evaluations regarding the cases when the actual simulation parameters are applied, the one for increased intensive calculations and the one for increased amount of memory usage. Finally, it concludes that the performance on GPU promises very high performance compared to the one on CPU and reduces the overall simulation time.

physics.comp-ph↗

arXiv2011

Ground-state properties of the one-dimensional attractive Hubbard model with confinement: a comparative study

We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different fillings and different confining conditions in weak-to-intermediate coupling regime. We investigate the ground-state energy, energy gap, and pair-binding energy and compare them with those calculated from the canonical Bardeen-Cooper-Schrieffer approximation. We find that the Bethe-ansatz based density-functional theory is computationally easy and yields an accurate description of the ground-state properties for weak-to-intermediate interaction strength, different fillings, and confinements. In order to characterize the quantum phase transition in the presence of a harmonic confinement, we calculate the thermodynamic stiffness, the density-functional fidelity, and fidelity susceptibility, respectively. It is shown that with the increase of the number of particles or attractive interaction strength, the system can be driven from the Luther-Emery-type phase to the composite phase of Luther-Emery-like in the wings and insulating-like in the center.

cond-mat.quant-gas↗

arXiv2008

Nuclear magnetic relaxation and superfluid density in Fe-pnictide superconductors: An anisotropic \pm s-wave scenario

We discuss the nuclear magnetic relaxation rate and the superfluid density with the use of the effective five-band model by Kuroki et al. [Phys. Rev. Lett. 101, 087004 (2008)] in Fe-based superconductors. We show that a fully-gapped anisotropic \pm s-wave superconductivity consistently explains experimental observations. In our phenomenological model, the gaps are assumed to be anisotropic on the electron-like βFermi surfaces around the M point, where the maximum of the anisotropic gap is about four times larger than the minimum.

cond-mat.supr-con↗

arXiv2006

Condition for the Existence of Complex Modes in a Trapped Bose--Einstein Condensate with a Highly Quantized Vortex

We consider a trapped Bose--Einstein condensate (BEC) with a highly quantized vortex. For the BEC with a doubly, triply or quadruply quantized vortex, the numerical calculations have shown that the Bogoliubov--de Gennes equations, which describe the fluctuation of the condensate, have complex eigenvalues. In this paper, we obtain the analytic expression of the condition for the existence of complex modes, using the method developed by Rossignoli and Kowalski [R. Rossignoli and A. M. Kowalski, Phys. Rev. A 72, 032101 (2005)] for the small coupling constant. To derive it, we make the two-mode approximation. With the derived analytic formula, we can identify the quantum number of the complex modes for each winding number of the vortex. Our result is consistent with those obtained by the numerical calculation in the case that the winding number is two, three or four. We prove that the complex modes always exist when the condensate has a highly quantized vortex.

cond-mat.other↗

arXiv2006

Effect of the Zero-Mode on the Response of a Trapped Bose-Condensed Gas

The dynamical response of a trapped Bose-Einstein condensate (BEC) is formulated consistently with quantum field theory and is numerically evaluated. We regard the BEC as a manifestation of the breaking of the global phase symmetry. Then, the Goldstone theorem implies the existence of a zero energy excitation mode (the zero-mode). We calculate the effect of the zero-mode on the response frequency and show that the contribution of the zero-mode to the first excitation mode is not so important in the parameter set realized in the existing experiment. This is the reason that experimental results can be described using the Bogoliubov prescription, although it breaks the consistency of the description in quantum field theory.

cond-mat.other↗

arXiv2006

Goldstone Theorem, Hugenholtz-Pines Theorem and Ward-Takahashi Relation in Finite Volume Bose-Einstein Condensed Gases

We construct an approximate scheme based on the concept of the spontaneous symmetry breakdown, satisfying the Goldstone theorem, for finite volume Bose-Einstein condensed gases in both zero and finite temperature cases. In this paper, we discuss the Bose-Einstein condensation in a box with periodic boundary condition and do not assume the thermodynamic limit. When energy spectrum is discrete, we found that it is necessary to deal with the Nambu-Goldstone mode explicitly without the Bogoliubov's prescription, in which zero-mode creation- and annihilation-operators are replaced with a {\it c}-number by hand, for satisfying the Goldstone theorem. Furthermore, we confirm that the unitary inequivalence of vacua in the spontaneous symmetry breakdown is true for the finite volume system.

cond-mat.str-el↗