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arXiv:2008.06633 · Quantum Science and Technology

How to define quantum mean-field solvable Hamiltonians using Lie algebras

Artur F. Izmaylov, Tzu-Ching Yen

Published Jun 30, 2021• 8 citations
arXivHTMLPDF

Abstract

Abstract Necessary and sufficient conditions for quantum Hamiltonians to be exactly solvable within mean-field (MF) theories have not been formulated so far. To resolve this problem, first, we define what MF theory is, independently of a Hamiltonian realization in a particular set of operators. Second, using a Lie-algebraic framework we formulate a criterion for a Hamiltonian to be MF solvable. The criterion is applicable for both distinguishable and indistinguishable particle cases. For the electronic Hamiltonians, our approach reveals the existence of MF solvable Hamiltonians of higher fermionic operator powers than quadratic. Some of the MF solvable Hamiltonians require different sets of quasi-particle rotations for different eigenstates, which reflects a more complicated structure of such Hamiltonians.

DOI
10.1088/2058-9565/ac1040

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Abstract Necessary and sufficient conditions for quantum Hamiltonians to be exactly solvable within mean-field (MF) theories have not been formulated so far. To resolve this problem, first, we define what MF theory is, independently of a Hamiltonian realization in a particular set of operators. Second, using a Lie-algebraic framework we formulate a criterion for a Hamiltonian to be MF solvable. The criterion is applicable for both distinguishable and indistinguishable particle cases. For the electronic Hamiltonians, our approach reveals the existence of MF solvable Hamiltonians of higher fermionic operator powers than quadratic. Some of the MF solvable Hamiltonians require different sets of quasi-particle rotations for different eigenstates, which reflects a more complicated structure of such Hamiltonians.
Necessary and sufficient conditions for quantum Hamiltonians to be exactly solvable within mean-field theories have not been formulated so far. To resolve this problem, first, we define what mean-field theory is, independently of a Hamiltonian realization in a particular set of operators. Second, using a Lie-algebraic framework we formulate a criterion for a Hamiltonian to be mean-field solvable. The criterion is applicable for both distinguishable and indistinguishable particle cases. For the electronic Hamiltonians, our approach reveals the existence of mean-field solvable Hamiltonians of higher fermionic operator powers than quadratic. Some of the mean-field solvable Hamiltonians require different sets of quasi-particle rotations for different eigenstates, which reflects a more complicated structure of such Hamiltonians.
Exactly solvable Hamiltonians that can be diagonalized by using relatively simple unitary transformations are of great use in quantum computing. They can be employed for the decomposition of interacting Hamiltonians either in Trotter-Suzuki approximations of the evolution operator for the quantum phase estimation algorithm or in the quantum measurement problem for the variational quantum eigensolver. One of the typical forms of exactly solvable Hamiltonians is a linear combination of operators forming a modestly sized Lie algebra. Very frequently, such linear combinations represent noninteracting Hamiltonians and thus are of limited interest for describing interacting cases. Here, we propose an extension in which the coefficients in these combinations are substituted by polynomials of the Lie algebra symmetries. This substitution results in a more general class of solvable Hamiltonians, and for qubit algebras, it is related to the recently proposed noncontextual Pauli Hamiltonians. In fermionic problems, this substitution leads to Hamiltonians with eigenstates that are single Slater determinants but with different sets of single-particle states for different eigenstates. The new class of solvable Hamiltonians can be measured efficiently using quantum circuits with gates that depend on the result of a midcircuit measurement of the symmetries.
The number of exactly solvable eigenvalue problems has been rapidly increasing since the advent of quantum mechanics and there are many efficient ways to treat them. As a general rule, it is possible to write exactly solvable abstract eigenvalue equations in terms of the generators of finite-dimensional Lie algebras and solve them by means of purely algebraic methods. Matrix elements are commonly necessary for the application of perturbation theory and variational principles, among other approximate methods. The chapter discusses examples of three-dimensional Lie algebras with well-known quantum-mechanical realizations. Typically, exactly solvable quantum-mechanical problems are either onedimensional models or lead to separable equations in many dimensions. In the coordinate representation both cases reduce to ordinary differential equations of second order that determine the eigenvalues and separation constants compatible with the physical boundary conditions. In its purest form, a Lie algebraic method is representation-independent. Extensive application of algebraic methods to selected physical problems is already available elsewhere.
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for the evaluation of the energies via repeated quantum measurements. In this work, we apply more general classes of exactly solvable qubit Hamiltonians than previously considered to address the Hamiltonian measurement problem. The most general exactly solvable Hamiltonians we use are defined by the condition that within each simultaneous eigenspace of a set of Pauli symmetries, the Hamiltonian acts effectively as an element of a direct sum of so(N) Lie algebras and can, therefore, be measured using a combination of unitaries in the associated Lie group, Clifford unitaries, and mid-circuit measurements. The application of such Hamiltonians to decomposing molecular electronic Hamiltonians via graph partitioning techniques shows a reduction in the total number of measurements required to estimate the expectation value compared to previously used exactly solvable qubit Hamiltonians.
Exactly solvable quantum systems represent a fascinating and critically important class of models in theoretical physics, offering exact solutions to non-trivial problems that often shed light on the behavior of more complex, intractable systems. The remarkable feature of these systems lies not only in their solvability but also in the underlying mathematical structures that facilitate such solutions. This paper explores the concept of a universal algebraic structure that underpins exactly solvable quantum systems. We delve into how diverse models, ranging from one-dimensional spin chains to many-body systems and field theories, exhibit common algebraic symmetries, such as Lie algebras, affine Lie algebras, and quantum groups. These algebraic frameworks provide a unified language for understanding integrability, the existence of an infinite number of conserved quantities, and the ability to construct exact eigenstates. We review the historical development of these ideas, from the Bethe ansatz to the development of the inverse scattering method and quantum groups. Our discussion highlights how these mathematical structures are not merely tools for calculation but fundamental descriptors of the physical reality of these systems, offering profound insights into non-perturbative quantum phenomena. The identification of a universal algebraic architecture suggests a deeper coherence in the landscape of quantum mechanics, paving the way for new discoveries and classifications of quantum models.
We introduce and study a unified framework for density-functional theory and its variants for quantum systems on finite-dimensional Hilbert spaces. These theories seek to reduce the complexity inherent in the many-body quantum problem by describing ground states through reduced variables. The central ingredients of our unified framework are a generalized choice of basic observables, whose expectation values define precisely those reduced variables, and a fixed part of the Hamiltonian characterizing the class of quantum systems under consideration. It is this minimal structure, which we call the scope of a functional theory, that is necessary and sufficient for the formulation of a functional theory. In particular, it allows one to define the universal functionals, establish their convexity and differentiability properties, address representability questions, and prove a Hohenberg-Kohn-type uniqueness result. A purification construction also relates ensemble and weighted-ensemble functionals to the pure-state variant. Particular emphasis is placed on functional theories with Lie-algebra observable structures, connecting the variational framework to symplectic geometry. The result of this work is a systematic mathematical formulation in which structural results can be proved once and applied across a broad class of finite-dimensional functional theories.