Related papers: An efficient solver for large structured eigenvalu…
One of the most used approaches in simulating materials is the tight-binding approximation. When using this method in a material simulation, it is necessary to compute the eigenvalues and eigenvectors of the Hamiltonian describing the…
This paper presents a fast, randomized divide-and-conquer algorithm for the definite generalized eigenvalue problem, which corresponds to pencils $(A,B)$ in which $A$ and $B$ are Hermitian and the Crawford number $\gamma(A,B) =…
A hermitian matrix can be parametrized by a set consisting of its determinant and the eigenvalues of its submatrices. We established a group of equations which connect these variables with the mixing parameters of diagonalization. These…
In symmetric block eigenvalue algorithms, such as the subspace iteration algorithm and the locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm, a large block size is often employed to achieve robustness and rapid…
Accurate computation of multiple eigenvalues of quantum Hamiltonians is essential in quantum chemistry, materials science, and molecular spectroscopy. Estimating excited-state energies is challenging for classical algorithms due to…
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…
Generalized eigenvalue problems (GEPs) play an important role in the variety of fields including engineering, machine learning and quantum chemistry. Especially, many problems in these fields can be reduced to finding the minimum or maximum…
We parallelize density-matrix renormalization group to directly extend it to 2-dimensional ($n$-leg) quantum lattice models. The parallelization is made mainly on the exact diagonalization for the superblock Hamiltonian since the part…
We present quantum algorithms to efficiently perform discriminant analysis for dimensionality reduction and classification over an exponentially large input data set. Compared with the best-known classical algorithms, the quantum algorithms…
We propose a randomized algorithm with quadratic convergence rate for convex optimization problems with a self-concordant, composite, strongly convex objective function. Our method is based on performing an approximate Newton step using a…
In this paper, we propose a decomposition approach for eigenvalue problems with spatial symmetries, including the formulation, discretization as well as implementation. This approach can handle eigenvalue problems with either Abelian or…
A new algorithm to approximate Hermitian matrices by positive semidefinite Hermitian matrices based on modified Cholesky decompositions is presented. In contrast to existing algorithms, this algorithm allows to specify bounds on the…
We develop an accelerated gradient descent algorithm on the Grassmann manifold to compute the subspace spanned by a number of leading eigenvectors of a symmetric positive semi-definite matrix. This has a constant cost per iteration and a…
Nonlinear eigenvalue problems with eigenvector nonlinearities (NEPv) are algebraic eigenvalue problems whose matrix depends on the eigenvector. Applications range from computational quantum mechanics to machine learning. Due to its…
Optimization of convex functions subject to eigenvalue constraints is intriguing because of peculiar analytical properties of eigenvalues, and is of practical interest because of wide range of applications in fields such as structural…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
We present an efficient method for computing dominant eigenvalues of large, nonsymmetric, diagonalizable matrices based on an adaptive block Lanczos algorithm combined with Chebyshev polynomial filtering. The proposed approach improves…
We propose a class of randomized quantum algorithms for the task of sampling from matrix functions, without the use of quantum block encodings or any other coherent oracle access to the matrix elements. As such, our use of qubits is purely…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…