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Modern Physics Letters B

ON THE STOCHASTIC VARIATIONAL APPROACH TO LOWER BOUNDS FOR ENERGY EIGENVALUES OF FEW-BODY QUANTUM SYSTEMS

Andrey Vladimirovich Soldatov

Published Apr 10, 2005• 1 citation
Publisher

Abstract

It is shown that the method of intermediate problems, which provides improvable convergent lower bounds for eigenvalues of linear half-bound Hermitian operators in Hilbert space, can be linked in a natural way to the stochastic variational method, thus resulting in an effective tool for analytical and numerical investigation of the energy spectrum and eigenstates of various few-body quantum systems, among them quantum dots with relatively large numbers of electrons.

DOI
10.1142/s0217984905008384

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It is shown that the method of intermediate problems, which provides improvable convergent lower bounds for eigenvalues of linear half-bound Hermitian operators in Hilbert space, can be linked in a natural way to the stochastic variational method, thus resulting in an effective tool for analytical and numerical investigation of the energy spectrum and eigenstates of various few-body quantum systems, among them quantum dots with relatively large numbers of electrons.
Quantum few-body systems are deceptively simple. Indeed, with the notable exception of a few special cases, their associated Schrodinger equation cannot be solved analytically for more than two particles. One has to resort to approximation methods to tackle quantum few-body problems. In particular, variational methods have been proposed to ease numerical calculations and obtain precise solutions. One such method is the Stochastic Variational Method, which employs a stochastic search to determine the number and parameters of correlated Gaussian basis functions used to construct an ansatz of the wave function. Stochastic methods, however, face numerical and optimization challenges as the number of particles increases. We introduce a family of gradient variational methods that replace stochastic search with gradient optimization. We comparatively and empirically evaluate the performance of the baseline Stochastic Variational Method, several instances of the gradient variational method family, and some hybrid methods for selected few-body problems. We show that gradient and hybrid methods can be more efficient and effective than the Stochastic Variational Method. We discuss the role of singularities, oscillations, and gradient optimization strategies in the performance of the respective methods.
Abstract Quantum few-body systems are deceptively simple. Indeed, with the notable exception of a few special cases, their associated Schrödinger equation cannot be solved analytically for more than two particles. One has to resort to approximation methods to tackle quantum few-body problems. In particular, variational methods have been proposed to ease numerical calculations and obtain precise solutions. One such method is the Stochastic Variational Method, which employs a stochastic search to determine the number and parameters of correlated Gaussian basis functions used to construct an ansatz of the wave function. Stochastic methods, however, face numerical and optimization challenges as the number of particles increases. We introduce a family of gradient variational methods that replace stochastic search with gradient optimization. We comparatively and empirically evaluate the performance of the baseline Stochastic Variational Method, several instances of the gradient variational method family, and some hybrid methods for selected few-body problems. We show that gradient and hybrid methods can be more efficient and effective than the Stochastic Variational Method. We discuss the role of singularities, oscillations, and gradient optimization strategies in the performance of the respective methods.
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large Hilbert space is circumvented by approximating the positivity of the density matrix, order-by-order, in a way that keeps track of a limited set of correlation functions. In particular, the density-matrix description is replaced by a correlation matrix whose dimension is kept linear in system size, to all orders of the approximation. Unlike the conventional variational principle which provides an upper bound on the ground-state energy, in this approach one obtains a lower bound instead. By treating several one-dimensional spin 1/21/21/2 Hamiltonians, we demonstrate the ability of this approach to produce long-range correlations, and a ground-state energy that converges to the exact result. Possible extensions, including to higher-excited states are discussed.
Solving non-Hermitian quantum many-body systems on a quantum computer by minimizing the variational energy is challenging as the energy can be complex. Here, we propose a variational quantum algorithm for solving the non-Hermitian Hamiltonian by minimizing a type of energy variance, where zero variance can naturally determine the eigenvalues and the associated left and right eigenstates. Moreover, the energy is set as a parameter in the cost function and can be tuned to scan the whole spectrum efficiently by using a two-step optimization scheme. Through numerical simulations, we demonstrate the algorithm for preparing the left and right eigenstates, verifying the biorthogonal relations, as well as evaluating the observables. We also investigate the impact of quantum noise on our algorithm and show that its performance can be largely improved using error mitigation techniques. Therefore, our work suggests an avenue for solving non-Hermitian quantum many-body systems with variational quantum algorithms on near-term noisy quantum computers.
Abstract Quantum embedding theories are powerful tools for approximately solving large‐scale, strongly correlated quantum many‐body problems. The main idea of quantum embedding is to glue together a highly accurate quantum theory at the local scale and a less accurate quantum theory at the global scale. We introduce the first quantum embedding theory that is also variational, in that it is guaranteed to provide a one‐sided bound for the exact ground‐state energy. Our method, which we call the variational embedding method, provides a lower bound for this quantity. The method relaxes the representability conditions for quantum marginals to a set of linear and semidefinite constraints that operate at both local and global scales, resulting in a semidefinite program (SDP) to be solved numerically. The accuracy of the method can be systematically improved. The method is versatile and can be applied, in particular, to quantum many‐body problems for both quantum spin systems and fermionic systems, such as those arising from electronic structure calculations. We describe how the proper notion of quantum marginal, sufficiently general to accommodate both of these settings, should be phrased in terms of certain algebras of operators. We also investigate the duality theory for our SDPs, which offers valuable perspective on our method as an embedding theory. As a byproduct of this investigation, we describe a formulation for efficiently implementing the variational embedding method via a partial dualization procedure and the solution of quantum analogues of the Kantorovich problem from optimal transport theory. © 2021 Wiley Periodicals LLC.
A method for systematically improving Hall–Post–Stenschke lower bounds to the bound state eigenvalues of three-body Schrödinger equations is given. The improved bounds are obtained by solving coupled one variable integral equations; the bounds get better as the number of coupled equations is increased. The method generates explicit wave functions which can be used to obtain complementary upper bounds via the Rayleigh–Ritz variational method. Either identical or nonidentical particles can be handled. The method is illustrated by calculations for three identical particles bound by Hooke’s law forces. A brief discussion of extensions to more than three particles is given.