相关论文: Krylov Subspace Method for Molecular Dynamics Simu…

We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

Quantum Krylov subspace diagonalization is a prominent candidate for early fault tolerant quantum simulation of many-body and molecular systems, but so far the focus has been mainly on computing ground-state energies. We go beyond this by…

An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…

We consider Arnoldi like processes to obtain symplectic subspaces for Hamiltonian systems. Large systems are locally approximated by ones living in low dimensional subspaces; we especially consider Krylov subspaces and some extensions. This…

The quantum dynamics of a complex system can be efficiently described in Krylov space, the minimal subspace in which the dynamics unfolds. We apply the Krylov subspace method for Hamiltonian deformations, which provides a systematic way of…

Krylov subspace methods are a powerful tool for efficiently solving high-dimensional linear algebra problems. In this work, we study the approximation quality that a Krylov subspace provides for estimating the numerical range of a matrix.…

We introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov…

We study structure-preserving Krylov subspace methods for approximating the matrix-vector products f(H)b, where H is a large Hamiltonian matrix and f denotes either the matrix exponential or the related phi-function. Such computations are…

Quantum Krylov subspace diagonalization (QKSD) algorithms provide a low-cost alternative to the conventional quantum phase estimation algorithm for estimating the ground and excited-state energies of a quantum many-body system. While QKSD…

Krylov subspace methods in quantum dynamics identify the minimal subspace in which a process unfolds. To date, their use is restricted to time evolutions governed by time-independent generators. We introduce a generalization valid for…

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…

A standard approach to model reduction of large-scale higher-order linear dynamical systems is to rewrite the system as an equivalent first-order system and then employ Krylov-subspace techniques for model reduction of first-order systems.…

Block Krylov subspace methods (KSMs) comprise building blocks in many state-of-the-art solvers for large-scale matrix equations as they arise, e.g., from the discretization of partial differential equations. While extended and rational…

Quantum Krylov algorithms have emerged as a promising approach for ground-state energy estimation in the near-term quantum computing era. A major challenge, however, lies in their inherently substantial sampling cost, primarily due to the…

Randomized block Krylov subspace methods form a powerful class of algorithms for computing the extreme eigenvalues of a symmetric matrix or the extreme singular values of a general matrix. The purpose of this paper is to develop new…

Quantum Krylov subspace methods can extract ground and excited states by diagonalizing the Hamiltonian in a compact variational space. In practice, these spaces are almost always generated by real or imaginary time evolution, forcing a…

Predicting ground state energies of quantum many-body systems is one of the central computational challenges in quantum chemistry, physics, and materials science. Krylov subspace methods, such as Krylov Quantum Diagonalization and…

The Krylov subspace methods, being one category of the most important classical numerical methods for linear algebra problems, can be much more powerful when generalised to quantum computing. However, quantum Krylov subspace algorithms are…

In this work, we propose a reduced basis method for efficient solution of parametric linear systems. The coefficient matrix is assumed to be a linear matrix-valued function that is symmetric and positive definite for admissible values of…

Krylov subspace recycling is a powerful tool for solving long series of large, sparse linear systems that change slowly. In PDE constrained shape optimization, these appear naturally, as hundreds or more optimization steps are needed with…