arXiv subjects

Yusuke Nomura

Publications and source records attributed to Yusuke Nomura.

At least 55 records · Page 3Linked to original sources

arXiv2021

Orbital isotropy of magnetic fluctuations in correlated electron materials induced by Hund's exchange coupling

Characterizing non-local magnetic fluctuations in materials with strong electronic Coulomb interactions remains one of the major outstanding challenges of modern condensed matter theory. In this work we address the spatial symmetry and orbital structure of magnetic fluctuations in perovskite materials. To this aim, we develop a consistent multi-orbital diagrammatic extension of dynamical mean field theory, which we apply to an anisotropic three-orbital model of cubic $t_{2g}$ symmetry. We find that the form of spatial spin fluctuations is governed by the local Hund's coupling. For small values of the coupling, magnetic fluctuations are anisotropic in orbital space, which reflects the symmetry of the considered $t_{2g}$ model. Large Hund's coupling enhances collective spin excitations, which mixes orbital and spatial degrees of freedom, and magnetic fluctuations become orbitally isotropic. Remarkably, this effect can be seen only in two-particle quantities; single-particle observables remain anisotropic for any value of the Hund's coupling. Importantly, we find that the orbital isotropy can be induced both, at half-filling and for the case of $4$ electrons per lattice site, where the magnetic instability is associated with different, antiferromagnetic and ferromagnetic modes, respectively.

cond-mat.str-el↗

arXiv2021

Meta-optimization for Fully Automated Radiation Therapy Treatment Planning

Objective: Radiation therapy treatment planning is a time-consuming process involving iterative adjustments of hyperparameters. To automate the treatment planning process, we propose a meta-optimization framework, called MetaPlanner (MP). Methods: Our MP algorithm automates planning by performing optimization of treatment planning hyperparameters. The algorithm uses a derivative-free method (i.e. parallel Nelder-Mead simplex search) to search for weight configurations that minimize a meta-scoring function. Meta-scoring is performed by constructing a tier list of the relevant considerations (e.g. dose homogeneity, conformity, spillage, and OAR sparing) to mimic the clinical decision-making process. Additionally, we have made our source code publicly available via github. Results: The proposed MP method is evaluated on two datasets (21 prostate cases and 6 head and neck cases) collected as part of clinical workflow. MP is applied to both IMRT and VMAT planning and compared to a baseline of manual VMAT plans. MP in both IMRT and VMAT scenarios has comparable or better performance than manual VMAT planning for all evaluated metrics. Conclusion: Our proposed MP provides a general framework for fully automated treatment planning that produces high quality treatment plans. Significance: Our MP method promises to substantially reduce the workload of treatment planners while maintaining or improving plan quality.

physics.med-ph↗

arXiv2021

Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors

We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles. While the conventional approach requires a huge number of Matsubara frequencies, we show that the intermediate representation of the Green's function [H. Shinaoka et al., Phys. Rev. B 96, 035147 (2017)] dramatically reduces the numerical cost to solve the linearized gap equation. Without introducing any empirical parameter, we demonstrate that we can successfully reproduce the experimental superconducting transition temperature of elemental Nb ($\sim 10$ K) very accurately. The present result indicates that our approach has a superior performance for many superconductors for which $T_{\rm c}$ is lower than ${\mathcal O}(10)$ K

cond-mat.supr-con↗

arXiv2021

Dirac-type nodal spin liquid revealed by refined quantum many-body solver using neural-network wave function, correlation ratio, and level spectroscopy

Pursuing fractionalized particles that do not bear properties of conventional measurable objects, exemplified by bare particles in the vacuum such as electrons and elementary excitations such as magnons, is a challenge in physics. Here we show that a machine-learning method for quantum many-body systems that has achieved state-of-the-art accuracy reveals the existence of a quantum spin liquid (QSL) phase in the region $0.49\lesssim J_2/J_1\lesssim0.54$ convincingly in spin-1/2 frustrated Heisenberg model with the nearest and next-nearest neighbor exchanges, $J_1$ and $J_2$, respectively, on the square lattice. This is achieved by combining with the cutting-edge computational schemes known as the correlation ratio and level spectroscopy methods to mitigate the finite-size effects. The quantitative one-to-one correspondence between the correlations in the ground state and the excitation spectra enables the reliable identification and estimation of the QSL and its nature. The spin excitation spectra containing both singlet and triplet gapless Dirac-like dispersions signal the emergence of gapless fractionalized spin-1/2 Dirac-type spinons in the distinctive QSL phase. Unexplored critical behavior with coexisting and dual power-law decays of Néel antiferromagnetic and dimer correlations is revealed. The power-law decay exponents of the two correlations differently vary with $J_2/J_1$ in the QSL phase and thus have different values except for a single point satisfying the symmetry of the two correlations. The isomorph of excitations with the cuprate $d$-wave superconductors implies a tight connection between the present QSL and superconductivity. This achievement demonstrates that the quantum-state representation using machine learning techniques, which had mostly been limited to benchmarks, is a promising tool for investigating grand challenges in quantum many-body physics.

cond-mat.str-el↗

arXiv2021

Purifying Deep Boltzmann Machines for Thermal Quantum States

We develop two cutting-edge approaches to construct deep neural networks representing the purified finite-temperature states of quantum many-body systems. Both methods commonly aim to represent the Gibbs state by a highly expressive neural-network wave function, exemplifying the idea of purification. The first method is an entirely deterministic approach to generate deep Boltzmann machines representing the purified Gibbs state exactly. This strongly assures the remarkable flexibility of the ansatz which can fully exploit the quantum-to-classical mapping. The second method employs stochastic sampling to optimize the network parameters such that the imaginary time evolution is well approximated within the expressibility of neural networks. Numerical demonstrations for transverse-field Ising models and Heisenberg models show that our methods are powerful enough to investigate the finite-temperature properties of strongly correlated quantum many-body systems, even when the problematic effect of frustration is present.

cond-mat.str-el↗

arXiv2021

Helping restricted Boltzmann machines with quantum-state representation by restoring symmetry

The variational wave functions based on neural networks have recently started to be recognized as a powerful ansatz to represent quantum many-body states accurately. In order to show the usefulness of the method among all available numerical methods, it is imperative to investigate the performance in challenging many-body problems for which the exact solutions are not available. Here, we construct a variational wave function with one of the simplest neural networks, the restricted Boltzmann machine (RBM), and apply it to a fundamental but unsolved quantum spin Hamiltonian, the two-dimensional $J_1$-$J_2$ Heisenberg model on the square lattice. We supplement the RBM wave function with quantum-number projections, which restores the symmetry of the wave function and makes it possible to calculate excited states. Then, we perform a systematic investigation of the performance of the RBM. We show that, with the help of the symmetry, the RBM wave function achieves state-of-the-art accuracy both in ground-state and excited-state calculations. The study shows a practical guideline on how we achieve accuracy in a controlled manner.

cond-mat.str-el↗

arXiv2021

Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12

We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions are derived with the constrained random phase approximation (cRPA) method. Based on this formalism and the developed code, we derive an effective Hamiltonian of a strong spin-orbit interaction material Ca5Ir3O12. This system consists of three edge-shared IrO6 octahedral chains arranged along the c axis, and the three Ir atoms in the ab plane compose a triangular lattice. For such a complicated structure, we need to set up the Wannier spinor function under the local coordinate system. We found that a density-functional band structure near the Fermi level is formed by local dxy and dyz orbitals. Then, we constructed the ab initio dxy/dyz model. The estimated nearest neighbor transfer t is close to 0.2 eV, and the cRPA onsite U and neighboring V electronic interactions are found to be 2.4-2.5 eV and 1 eV, respectively. The resulting characteristic correlation strength defined by (U-V)/t is above 7, and thus this material is classified as a strongly correlated electron system. The onsite transfer integral involved in the spin-orbit interaction is 0.2 eV, which is comparable to the onsite exchange integrals near 0.2 eV, indicating that the spin-orbit-interaction physics would compete with the Hund physics. Based on these calculated results, we discuss possible rich ground-state low-energy electronic structures of spin, charge and orbitals with competing Hund, spin-orbit and strong correlation physics.

cond-mat.str-el↗

arXiv2021

Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect

Carrier doping to the Mott insulator is essential to produce highly correlated metals with emergent properties. Pyrochlore ruthenates, Pr$_{2}$Ru$_{2}$O$_{7}$ (Ru-$4d$ electron number, $n=4$) and Ca$_{2}$Ru$_{2}$O$_{7}$ ($n=3$), are a Mott insulator and a magnetic bad metal, respectively, due to the strong electron correlation. We investigate magneto-transport properties of (Pr$_{1-x}$Ca$_{x}$)$_{2}$Ru$_{2}$O$_{7}$ in a whole band-filling range, $0<x<1$. With increasing hole-doping $x$, the system undergoes an insulator-metal transition. When Ca$_{2}$Ru$_{2}$O$_{7}$ is doped with electrons ($0.5<x<0.9$), the enhanced coupling among Ru-$4d$ spins produces a ferromagnetic-metal phase with a large anomalous-Hall angle up to 2 %. We discuss the electronic phase transitions in (Pr$_{1-x}$Ca$_{x}$)$_{2}$Ru$_{2}$O$_{7}$ in view of Hund's metal.

cond-mat.str-el↗

arXiv2021

Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs

When nanometric, noncoplanar spin textures with scalar spin chirality (SSC) are coupled to itinerant electrons, they endow the quasiparticle wavefunctions with a gauge field, termed Berry curvature, in a way that bears analogy to relativistic spin-orbit coupling (SOC). The resulting deflection of moving charge carriers is termed geometrical (or topological) Hall effect. Previous experimental studies modeled this signal as a real-space motion of wavepackets under the influence of a quantum-mechanical phase. In contrast, we here compare the modification of Bloch waves themselves, and of their energy dispersion, due to SOC and SSC. Using the canted pyrochlore ferromagnet Nd$_2$Mo$_2$O$_7$ as a model compound, our transport experiments and first-principle calculations show that SOC impartially mixes electronic bands with equal or opposite spin, while SSC is much more effective for opposite spin band pairs.

cond-mat.str-el↗

arXiv2021

qeirreps: an open-source program for Quantum ESPRESSO to compute irreducible representations of Bloch wavefunctions

Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In this work, we introduce an open-source program qeirreps that computes the representation characters in a band structure based on the output file of Quantum ESPRESSO. Our program also calculates the Z4 index, i.e., the sum of inversion parities at all time-reversal invariant momenta, for materials with inversion symmetry. When combined with the symmetry indicator method, this program can be used to explore new topological materials.

cond-mat.mtrl-sci↗

arXiv2020

Magnetic exchange coupling in cuprate-analog $d^9$ nickelates

Motivated by the recent discovery of superconductivity in doped NdNiO$_2$, we study the magnetic exchange interaction $J$ in layered $d^9$ nickelates from first principles. The mother compounds of the high-$T_{\rm c}$ cuprates belong to the charge-transfer regime in the Zaanen-Sawatzky-Allen diagram and have $J$ larger than 100 meV. While this feature makes the cuprates very different from other transition metal oxides, it is of great interest whether layered $d^9$ nickelates can also have such a large $J$. However, one complexity is that NdNiO$_2$ is not a Mott insulator due to carrier doping from the block layer. To compare the cuprates and $d^9$ nickelates on an equal basis, we study RbCa$_2$NiO$_3$ and $A_{2}$NiO$_{2}$Br$_2$ ($A$: a cation with the valence of $2.5+$), which were recently designed theoretically by block-layer engineering. These nickelates are free from the self-doping effect and belong to the Mott-Hubbard regime. We show that these nickelates share a common thread with the high-$T_{\rm c}$ cuprates in that they also have a significant exchange interaction $J$ as large as about 100 meV.

cond-mat.str-el↗

arXiv2020

Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence

We theoretically investigate the resonance of third harmonic generation (THG) that has been observed at frequency being half of the superconducting gap in a multiband disordered superconductor NbN. The central question is whether the dominant contribution to the THG resonance comes from the Higgs mode (the collective amplitude mode of the superconducting order parameter) or quasiparticle excitations. To resolve this issue, we analyze a realistic three-band model with effective intraband and interband phonon-mediated interactions estimated from first-principles together with nonmagnetic impurity scatterings. Using the estimated pairing interactions with multiband impurity scattering rates being varied from clean to dirty regimes, we calculate the THG susceptibility for NbN in a channel-resolved manner by means of the BCS and self-consistent Born approximations. In the dirty regime, which is close to the experimental situation, the leading contribution is given by the paramagnetic channel of the Higgs mode having almost no polarization-angle dependence, while the second leading contribution comes from the paramagnetic channel of quasiparticles generally showing significant polarization-angle dependence. The result is consistent with the recent experimental observation of no polarization-angle dependence of THG, giving firm evidence that the Higgs mode dominantly contributes to the THG resonance in NbN superconductors.

cond-mat.supr-con↗

arXiv2020

Machine Learning Quantum States -- Extensions to Fermion-Boson Coupled Systems and Excited-State Calculations

To analyze quantum many-body Hamiltonians, recently, machine learning techniques have been shown to be quite useful and powerful. However, the applicability of such machine learning solvers is still limited. Here, we propose schemes that make it possible to apply machine learning techniques to analyze fermion-boson coupled Hamiltonians and to calculate excited states. As for the extension to fermion-boson coupled systems, we study the Holstein model as a representative of the fermion-boson coupled Hamiltonians. We show that the machine-learning solver achieves highly accurate ground-state energy, improving the accuracy substantially compared to that obtained by the variational Monte Carlo method. As for the calculations of excited states, we propose a different approach than that proposed in K. Choo et al., Phys. Rev. Lett. 121 (2018) 167204. We discuss the difference in detail and compare the accuracy of two methods using the one-dimensional $S=1/2$ Heisenberg chain. We also show the benchmark for the frustrated two-dimensional $S=1/2$ $J_1$-$J_2$ Heisenberg model and show an excellent agreement with the results obtained by the exact diagonalization. The extensions shown here open a way to analyze general quantum many-body problems using machine learning techniques.

cond-mat.str-el↗

arXiv2020

Materials design of dynamically stable $d^9$ layered nickelates

Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO$_2$, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-$T_c$ cuprates than NdNiO$_2$. While the Ni $3d$ orbitals are self-doped from the $d^9$ configuration in NdNiO$_2$ and the Nd-layer states form Fermi pockets, we find more than 10 promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly-correlated regime. We also investigate the possibility of palladate analogues of high-$T_c$ cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification.

cond-mat.supr-con↗

arXiv2020

RESPACK: An ab initio tool for derivation of effective low-energy model of material

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

cond-mat.str-el↗

arXiv2019

Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2

Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the electrons in the Nd layer. We show that three orbitals are necessary to represent the electronic structure around the Fermi level: Ni 3dx2-y2, Nd 5d3z2-r2, and a bonding orbital made from an interstitial s orbital in the Nd layer and the Nd 5dxy orbital. By constructing a three-orbital model for these states, we find that the hybridization between the Ni 3dx2-y2 state and the states in the Nd layer is tiny. We also find that the metallic screening by the Nd layer is not so effective in that it reduces the Hubbard U between the Ni 3dx2-y2 electrons just by 10--20 %. On the other hand, the electron-phonon coupling is not strong enough to mediate superconductivity of Tc ~ 10 K. These results indicate that NdNiO2 hosts an almost isolated correlated 3dx2-y2 orbital system. We further study the possibility of realizing a more ideal single-orbital system in the Mott-Hubbard regime. We find that the Fermi pockets formed by the Nd-layer states dramatically shrink when the hybridization between the interstitial s state and Nd 5dxy state becomes small. By an extensive materials search, we find that the Fermi pockets almost disappear in NaNd2NiO4 and NaCa2NiO3.

cond-mat.supr-con↗

arXiv2019

Wannier90 as a community code: new features and applications

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

cond-mat.mtrl-sci↗

arXiv2019

Strong-coupling formula for momentum-dependent susceptibilities in dynamical mean-field theory

Computing momentum-dependent susceptibilities in the dynamical mean-field theory (DMFT) requires solving the Bethe-Salpeter equation, which demands large computational cost. Exploiting the strong-coupling feature of local fluctuations, we derive a simplified formula that can be solved at a considerably lower cost. The validity and the physical meaning of the formula are confirmed by deriving the effective intersite interactions in the strong-coupling limit, such as the kinetic exchange and RKKY interactions. Furthermore, numerical calculations for single-orbital and multiorbital models demonstrate surprisingly wider applicability including weak-coupling region. Based on this formula, we propose three levels of practical approximations that can be chosen depending on complexity of problems. Simpler evaluations of spin and orbital susceptibilities in multiorbital systems thus become possible within DMFT.

cond-mat.str-el↗