Related papers: Plane Wave Methods for Quantum Eigenvalue Problems…
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…
In this paper we analyze and solve eigenvalue programs, which consist of the task of minimizing a function subject to constraints on the "eigenvalues" of the decision variable. Here, by making use of the FTvN systems framework introduced by…
Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
In this article we are interested for the numerical study of nonlinear eigenvalue problems. We begin with a review of theoretical results obtained by functional analysis methods, especially for the Schrodinger pencils. Some recall are given…
When a probe qubit is coupled to a quantum register that represents a physical system, the probe qubit will exhibit a dynamical response only when it is resonant with a transition in the system. Using this principle, we propose a quantum…
Eigenvalue transformations appear ubiquitously in scientific computation, ranging from matrix polynomials to differential equations, and are beyond the reach of the quantum singular value transformation framework. In this work, we study the…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
Quantum algorithms for scientific computing and their applications have been studied actively. In this paper, we propose a quantum algorithm for estimating the first eigenvalue of a differential operator $\mathcal{L}$ on $\mathbb{R}^d$ and…
In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition…
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues and eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such…
Low-lying shell model states may be approximated accurately by a sum over products of proton and neutron states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional eigenvalue…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
The parallel orbital-updating approach is an orbital/eigenfunction iteration based approach for solving eigenvalue problems when many eigenpairs are required. It has been proven to be efficient, for instance, in electronic structure…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. Quantum computational algorithms have the potential to be an exciting new way of studying quantum cosmology. In quantum…
We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propagation of…
This paper presents a new approach for the computation of eigenvalues of the generalized spheroidal wave equations. The novelty of the present method is in the use of the analytical derivatives of the eigenvalues to minimize losses in…
We developed a quantum eigensolver (QE) which is based on an extension of optimized binary configurations measured by quantum annealing (QA) on a D-Wave Quantum Annealer (D-Wave QA). This approach performs iterative QA measurements to…
Many eigenvalue problems arising in practice are often of the generalized form $A\x=\lambda B\x$. One particularly important case is symmetric, namely $A, B$ are Hermitian and $B$ is positive definite. The standard algorithm for solving…
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the underlying Hilbert space. This projection transforms the…