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Tomohiro Sogabe

Publications and source records attributed to Tomohiro Sogabe.

26 records · Page 2Linked to original sources
arXiv2018

Solution of the $k$-th eigenvalue problem in large-scale electronic structure calculations

We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $n\times n$ large sparse matrices. In electronic structure calculations, several properties of materials, such as those of optoelectronic device materials, are governed by the eigenpair with a material-specific index $k.$ We present a three-stage algorithm for computing the $k$-th eigenpair with validation of its index. In the first stage of the algorithm, we propose an efficient way of finding an interval containing the $k$-th eigenvalue $(1 \ll k \ll n)$ with a non-standard application of the Lanczos method. In the second stage, spectral bisection for large-scale problems is realized using a sparse direct linear solver to narrow down the interval of the $k$-th eigenvalue. In the third stage, we switch to a modified shift-and-invert Lanczos method to reduce bisection iterations and compute the $k$-th eigenpair with validation. Numerical results with problem sizes up to 1.5 million are reported, and the results demonstrate the accuracy and efficiency of the three-stage algorithm.

math.NA↗
arXiv2017

On the equivalence between SOR-type methods for linear systems and discrete gradient methods for gradient systems

The iterative nature of many discretisation methods for continuous dynamical systems has led to the study of the connections between iterative numerical methods in numerical linear algebra and continuous dynamical systems. Certain researchers have used the explicit Euler method to understand this connection, but this method has its limitation. In this study, we present a new connection between successive over-relaxation (SOR)-type methods and gradient systems; this connection is based on discrete gradient methods. The focus of the discussion is the equivalence between SOR-type methods and discrete gradient methods applied to gradient systems. The discussion leads to new interpretations for SOR-type methods. For example, we found a new way to derive these methods; these methods monotonically decrease a certain quadratic function and obtain a new interpretation of the relaxation parameter. We also obtained a new discrete gradient while studying the new connection.

math.NA↗
arXiv2016

A cost-efficient variant of the incremental Newton iteration for the matrix $p$th root

Incremental Newton (IN) iteration, proposed by Iannazzo, is stable for computing the matrix $p$th root, and its computational cost is $\mathcal{O}(n^3p)$ flops per iteration. In this paper, a cost-efficient variant of IN iteration is presented. The computational cost of the variant well agrees with $\mathcal{O} (n^3 \log p)$ flops per iteration, if $p$ is up to at least 100.

math.NA↗
arXiv2016

Energy-preserving $H^1$-Galerkin schemes for the Hunter--Saxton equation

We consider the numerical integration of the Hunter--Saxton equation, which models the propagation of weakly nonlinear orientation waves. For the equation, we present two weak forms and their Galerkin discretizations. The Galerkin schemes preserve the Hamiltonian of the equation and can be implemented with cheap $H^1$ elements. Numerical experiments confirm the effectiveness of the schemes.

math.NA↗
arXiv2015

On a relationship between the T-congruence Sylvester equation and the Lyapunov equation

We consider the T-congruence Sylvester equation $AX+X^{\rm T}B=C$, where $A\in \mathbb R^{m\times n}$, $B\in \mathbb R^{n\times m}$ and $C\in \mathbb R^{m\times m}$ are given, and matrix $X \in \mathbb R^{n\times m}$ is to be determined. The T-congruence Sylvester equation has recently attracted attention because of a relationship with palindromic eigenvalue problems. For example, necessary and sufficient conditions for the existence and uniqueness of solutions, and numerical solvers have been intensively studied. In this note, we will show that, under a certain condition, the T-congruence Sylvester equation can be transformed into the Lyapunov equation. This may lead to further properties and efficient numerical solvers by utilizing a great deal of studies on the Lyapunov equation.

math.NA↗
arXiv2014

Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer

The present paper gives a review of our recent progress and latest results for novel linear-algebraic algorithms and its application to large-scale quantum material simulations or electronic structure calculations. The algorithms are Krylov-subspace (iterative) solvers for generalized shifted linear equations, in the form of (zS-H)x=b,in stead of conventional generalized eigen-value equation. The method was implemented in our order-$N$ calculation code ELSES (http://www.elses.jp/) with modelled systems based on ab initio calculations. The code realized one-hundred-million-atom, or 100-nm-scale, quantum material simulations on the K computer in a high parallel efficiency with up to all the built-in processor cores. The present paper also explains several methodological aspects, such as use of XML files and 'novice' mode for general users. A sparse matrix data library in our real problems (http://www.elses.jp/matrix/) was prepared. Internal eigen-value problem is discussed as a general need from the quantum material simulation. The present study is a interdisciplinary one and is sometimes called 'Application-Algorithm-Architecture co-design'. The co-design will play a crucial role in exa-scale scientific computations.

cond-mat.mtrl-sci↗
arXiv2008

Shifted COCG method and its application to double orbital extended Hubbard model

We explains the shifted COCG method which can solve a series of the linear equations generated by numbers of scaler shifts, without time consuming matrix-vector operations, except at the only one reference energy. This is a family of the CG method and sharing the robustness and the capability of the accuracy estimation. Then shifted COCG is quite useful to calculate the Green's function of the many-electron Hamiltonian which have very large dimension. We applied it to the double orbital extended Hubbard model with twelve electrons on the periodic sqrt(8) x sqrt(8) site system, the dimension of the Hamiltonian equals to 64,128,064, and found the ground state is insulator. We also explained the crucial points of the shifted COCG algorithm for reducing the amount of required memory.

cond-mat.str-el↗