Searcharxiv⌕ Search

arXiv subjects

Hiroshi Shinaoka

Publications and source records attributed to Hiroshi Shinaoka.

At least 55 records · Page 3Linked to original sources
arXiv2019

Sparse sampling and tensor network representation of two-particle Green's functions

Many-body calculations at the two-particle level require a compact representation of two-particle Green's functions. In this paper, we introduce a sparse sampling scheme in the Matsubara frequency domain as well as a tensor network representation for two-particle Green's functions. The sparse sampling is based on the intermediate representation basis and allows an accurate extraction of the generalized susceptibility from a reduced set of Matsubara frequencies. The tensor network representation provides a system independent way to compress the information carried by two-particle Green's functions. We demonstrate efficiency of the present scheme for calculations of static and dynamic susceptibilities in single- and two-band Hubbard models in the framework of dynamical mean-field theory.

cond-mat.str-el↗
arXiv2019

Sparse Modeling in Quantum Many-Body Problems

This review paper describes the basic concept and technical details of sparse modeling and its applications to quantum many-body problems. Sparse modeling refers to methodologies for finding a small number of relevant parameters that well explain a given dataset. This concept reminds us physics, where the goal is to find a small number of physical laws that are hidden behind complicated phenomena. Sparse modeling extends the target of physics from natural phenomena to data, and may be interpreted as "physics for data". The first half of this review introduces sparse modeling for physicists. It is assumed that readers have physics background but no expertise in data science. The second half reviews applications. Matsubara Green's function, which plays a central role in descriptions of correlated systems, has been found to be sparse, meaning that it contains little information. This leads to (i) a new method for solving the ill-conditioned inverse problem for analytical continuation, and (ii) a highly compact representation of Matsubara Green's function, which enables efficient calculations for quantum many-body systems.

cond-mat.str-el↗
arXiv2019

Sparse sampling approach to efficient ab initio calculations at finite temperature

Efficient ab initio calculations of correlated materials at finite temperature require compact representations of the Green's functions both in imaginary time and Matsubara frequency. In this paper, we introduce a general procedure which generates sparse sampling points in time and frequency from compact orthogonal basis representations, such as Chebyshev polynomials and intermediate representation (IR) basis functions. These sampling points accurately resolve the information contained in the Green's function, and efficient transforms between different representations are formulated with minimal loss of information. As a demonstration, we apply the sparse sampling scheme to diagrammatic $GW$ and GF2 calculations of a hydrogen chain, of noble gas atoms and of a silicon crystal.

cond-mat.str-el↗
arXiv2019

First-principles studies of spin-orbital physics in pyrochlore oxides

The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom. Understanding the properties of these materials is a theoretical chalenge, because their intricate nature depends on material-specific details and quantum many-body effects. Here we review our recent studies based on first-principles calculations and quantum many-body theories for 4$d$ and 5$d$ pyrochlore oxides with $B$=Mo, Os, and Ir. In these studies, the spin-orbit coupling and local electron correlations are treated within the LDA+$U$ and LDA+dynamical mean-field theory formalisms. We also discuss the technical aspects of these calculations.

cond-mat.str-el↗
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↗
arXiv2019

SpM: Sparse modeling tool for analytic continuation of imaginary-time Green's function

We present SpM, a sparse modeling tool for the analytic continuation of imaginary-time Green's function, licensed under GNU General Public License version 3. In quantum Monte Carlo simulation, dynamic physical quantities such as single-particle and magnetic excitation spectra can be obtained by applying analytic continuation to imaginary-time data. However, analytic continuation is an ill-conditioned inverse problem and thus sensitive to noise and statistical errors. SpM provides stable analytic continuation against noise by means of a modern regularization technique, which automatically selects bases that contain relevant information unaffected by noise. This paper details the use of this program and shows some applications.

cond-mat.str-el↗
arXiv2019

irbasis: Open-source database and software for intermediate-representation basis functions of imaginary-time Green's function

The open-source library, irbasis, provides easy-to-use tools for two sets of orthogonal functions named intermediate representation (IR). The IR basis enables a compact representation of the Matsubara Green's function and efficient calculations of quantum models. The IR basis functions are defined as the solution of an integral equation whose analytical solution is not available for this moment. The library consists of a database of pre-computed high-precision numerical solutions and computational code for evaluating the functions from the database. This paper describes technical details and demonstrates how to use the library.

physics.comp-ph↗
arXiv2018

Smooth self-energy in the exact-diagonalization-based dynamical mean-field theory: Intermediate-representation filtering approach

We propose a method for estimating smooth real-frequency self-energy in the dynamical mean-field theory with the finite-temperature exact diagonalization (DMFT-ED). One of the benefits of DMFT-ED calculations is that one can obtain real-frequency spectra without a numerical analytic continuation. However, these spectra are spiky and strongly depend on the way to discretize a continuous bath (e.g., the number of the bath sites). The present scheme is based on a recently proposed compact representation of imaginary-time Green's functions, the intermediate representation (IR). The projection onto the IR basis acts as a noise filter for the discretization errors in the self-energy. This enables to extract the physically relevant part from the noisy self-energy. We demonstrate the method for single-site DMFT calculations of the single-band Hubbard model. We also show the results can be further improved by numerical analytic continuation.

cond-mat.str-el↗
arXiv2018

Updated Core Libraries of the ALPS Project

The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated electron systems. The libraries provide a convenient set of well-documented and reusable components for developing condensed matter physics simulation codes, and the applications strive to make commonly used and proven computational algorithms available to a non-expert community. In this paper we present an update of the core ALPS libraries. We present in particular new Monte Carlo libraries and new Green's function libraries.

physics.comp-ph↗
arXiv2018

On the limitations of cRPA downfolding

We check the accuracy of the constrained random phase approximation (cRPA) downfolding scheme by considering one-dimensional two- and three-orbital Hubbard models with a target band at the Fermi level and one or two screening bands away from the Fermi level. Using numerically exact quantum Monte Carlo simulations of the full and downfolded model we demonstrate that depending on filling the effective interaction in the low-energy theory is either barely screened, or antiscreened, in contrast to the cRPA prediction. This observation is explained by a functional renormalization group analysis which shows that the cRPA contribution to the screening is to a large extent cancelled by other diagrams in the direct particle-hole channel. We comment on the implications of this finding for the ab-initio estimation of interaction parameters in low-energy descriptions of solids.

cond-mat.str-el↗
arXiv2018

Performance analysis of a physically constructed orthogonal representation of imaginary-time Green's function

The imaginary-time Green's function is a building block of various numerical methods for correlated electron systems. Recently, it was shown that a model-independent compact orthogonal representation of the Green's function can be constructed by decomposing its spectral representation. We investigate the performance of this so-called \textit{intermedaite representation} (IR) from several points of view. First, for two simple models, we study the number of coefficients necessary to achieve a given tolerance in expanding the Green's function. We show that the number of coefficients grows only as $O(\log β)$ for fermions, and converges to a constant for bosons as temperature $T=1/β$ decreases. Second, we show that this remarkable feature is ascribed to the properties of the physically constructed basis functions. The fermionic basis functions have features in the spectrum whose width is scaled as $O(T)$, which are consistent with the low-$T$ properties of quasiparticles in a Fermi liquid state. On the other hand, the properties of the bosonic basis functions are consistent with those of spin/orbital susceptibilities at low $T$. These results demonstrate the potential wide application of the IR to calculations of correlated systems.

cond-mat.str-el↗
arXiv2018

Overcomplete compact representation of two-particle Green's functions

Two-particle Green's functions and the vertex functions play a critical role in theoretical frameworks for describing strongly correlated electron systems. However, numerical calculations at two-particle level often suffer from large computation time and massive memory consumption. We derive a general expansion formula for the two-particle Green's functions in terms of an overcomplete representation based on the recently proposed "intermediate representation" basis. The expansion formula is obtained by decomposing the spectral representation of the two-particle Green's function. We demonstrate that the expansion coefficients decay exponentially, while all high-frequency and long-tail structures in the Matsubara-frequency domain are retained. This representation therefore enables efficient treatment of two-particle quantities and opens a route to the application of modern many-body theories to realistic strongly correlated electron systems.

cond-mat.str-el↗
arXiv2017

Compressing Green's function using intermediate representation between imaginary-time and real-frequency domains

New model-independent compact representations of imaginary-time data are presented in terms of the intermediate representation (IR) of analytical continuation. This is motivated by a recent numerical finding by the authors [J. Otsuki et al., arXiv:1702.03056]. We demonstrate the efficiency of the IR through continuous-time quantum Monte Carlo calculations of an Anderson impurity model. We find that the IR yields a significantly compact form of various types of correlation functions. The present framework will provide general ways to boost the power of cutting-edge diagrammatic/quantum Monte Carlo treatments of many-body systems.

cond-mat.str-el↗
arXiv2017

Sparse modeling approach to analytical continuation of imaginary-time quantum Monte Carlo data

A new approach of solving the ill-conditioned inverse problem for analytical continuation is proposed. The root of the problem lies in the fact that even tiny noise of imaginary-time input data has a serious impact on the inferred real-frequency spectra. By means of a modern regularization technique, we eliminate redundant degrees of freedom that essentially carry the noise, leaving only relevant information unaffected by the noise. The resultant spectrum is represented with minimal bases and thus a stable analytical continuation is achieved. This framework further provides a tool for analyzing to what extent the Monte Carlo data need to be accurate to resolve details of an expected spectral function.

cond-mat.str-el↗
arXiv2016

Multiferroic magnetic spirals induced by random magnetic exchanges

Multiferroism can originate from the breaking of inversion symmetry caused by magnetic-spiral order. The usual mechanism for stabilizing a magnetic spiral is competition between magnetic exchange interactions differing by their range and sign, such as nearest-neighbor and next-nearest- neighbor interactions. Since the latter are usually weak the onset temperatures for multiferroism via this mechanism are typically low. By considering a realistic model for YBaCuFeO$_5$ we propose an alternative mechanism for magnetic-spiral order, and hence for multiferroism, that occurs at much higher temperatures. We show using Monte-Carlo simulations and electronic structure calculations based on density functional theory that the Heisenberg model on a geometrically non-frustrated lattice with only nearest-neighbor interactions can have a spiral phase up to high temperature when frustrating bonds are introduced randomly along a single crystallographic direction as caused, e.g., by a particular type of chemical disorder. This long-range correlated pattern of frustration avoids ferroelectrically inactive spin glass order. Finally, we provide an intuitive explanation for this mechanism and discuss its generalization to other materials.

cond-mat.mtrl-sci↗
arXiv2016

A spin-freezing perspective on cuprates

The high-temperature superconducting state in cuprates appears if charge carriers are doped into a Mott insulating parent compound. An unresolved puzzle is the unconventional nature of the normal state above the superconducting dome, and its connection to the superconducting instability. At weak hole-doping, a "pseudo-gap" metal state with signatures of time-reversal symmetry breaking is observed, which near optimal doping changes into a "strange metal" with non-Fermi liquid properties. Qualitatively similar phase diagrams are found in multi-orbital systems, such as pnictides, where the unconventional metal states arise from a Hund coupling induced spin-freezing. Here, we show that the relevant model for cuprates, the single-orbital Hubbard model on the square lattice, can be mapped onto an effective multi-orbital problem with strong ferromagnetic Hund coupling. The spin-freezing physics of this multi-orbital system explains the phenomenology of cuprates, including the pseudo-gap, the strange metal, and the d-wave superconducting instability. Our analysis suggests that spin-freezing is the universal mechanism which controls the properties of unconventional superconductors.

cond-mat.str-el↗