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Mathematics of Computation

Preparing Hamiltonians for quantum simulation: A computational framework for Cartan decomposition via Lax dynamics

Moody T. Chu

Published Dec 11, 2024• 3 citations
Publisher

Abstract

Quantum algorithms usually are described via quantum circuits representable as unitary operators. Synthesizing the unitary operators described mathematically in terms of the unitary operators recognizable as quantum circuits is essential. One such a challenge lies in the Hamiltonian simulation problem, where the matrix exponential of a large-scale skew-Hermitian matrix is to be computed. Most current techniques are prone to approximation errors, whereas the parametrization of the underlying Hamiltonian via the Cartan decomposition is more promising. To prepare for such a simulation, this work proposes to tackle the Cartan decomposition by means of the Lax dynamics. The advantages include not only that it is numerically feasible with no matrices involved, but also that this approach offers a genuine unitary synthesis within the integration errors. This work contributes to the theoretic and algorithmic foundations in three aspects: exploiting the quaternary representation of Hamiltonian subalgebras; describing a common mechanism for deriving the Lax dynamics; and providing a mathematical theory of convergence.

DOI
10.1090/mcom/4056

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Quantum algorithms usually are described via quantum circuits representable as unitary operators. Synthesizing the unitary operators described mathematically in terms of the unitary operators recognizable as quantum circuits is essential. One such a challenge lies in the Hamiltonian simulation problem, where the matrix exponential of a large-scale skew-Hermitian matrix is to be computed. Most current techniques are prone to approximation errors, whereas the parametrization of the underlying Hamiltonian via the Cartan decomposition is more promising. To prepare for such a simulation, this work proposes to tackle the Cartan decomposition by means of the Lax dynamics. The advantages include not only that it is numerically feasible with no matrices involved, but also that this approach offers a genuine unitary synthesis within the integration errors. This work contributes to the theoretic and algorithmic foundations in three aspects: exploiting the quaternary representation of Hamiltonian subalgebras; describing a common mechanism for deriving the Lax dynamics; and providing a mathematical theory of convergence.
Abstract Simulating the time evolution of a Hamiltonian system on a classical computer is hard—The computational power required to even describe a quantum system scales exponentially with the number of its constituents, let alone integrate its equations of motion. Hamiltonian simulation on a quantum machine is a possible solution to this challenge—Assuming that a quantum system composing of spin-½ particles can be manipulated at will, then it is tenable to engineer the interaction between those particles according to the one that is to be simulated, and thus predict the value of physical quantities by simply performing the appropriate measurements on the system. Establishing a linkage between the unitary operators described mathematically as a logic solution and the unitary operators recognizable as quantum circuits for execution, is therefore essential for algorithm design and circuit implementation. Most current techniques are fallible because of truncation errors or the stagnation at local solutions. This work offers an innovative avenue by tackling the Cartan decomposition with the notion of Lax dynamics. Within the integration errors that is controllable, this approach gives rise to a genuine unitary synthesis that not only is numerically feasible, but also can be utilized to gauge the quality of results produced by other means, and extend the knowledge to a wide range of applications. This paper aims at establishing the theoretic and algorithmic foundations by exploiting the geometric properties of Hamiltonian subalgebras and describing a common mechanism for deriving the Lax dynamics.
A critical step in developing circuits for quantum simulation is to synthesize a desired unitary operator using the circuit building blocks. Studying unitaries and their generators from the Lie algebraic perspective has given rise to several algorithms for synthesis based on a Cartan decomposition of the dynamical Lie algebra. For unitaries of the form e−itHe^{-itH}e−itH, such as time-independent Hamiltonian simulation, the resulting circuits have depth that does not depend on simulation time ttt. However, finding such circuits has a large classical overhead in the cost function evaluation and the high dimensional optimization problem. In this work, by further partitioning the dynamical Lie algebra, we break down the optimization problem into smaller independent subproblems. Moreover, the resulting algebraic structure allows us to easily shift the evaluation of the cost function to the quantum computer, further cutting the classical overhead of the algorithm. As an application of the new hybrid algorithm, we synthesize the time evolution unitary for the 4-site transverse field Ising model on several IBM devices and Quantinuum's H1-1 quantum computer.
Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize limited quantum resources remains an open problem. We tackle this problem by presenting a constructive algorithm, based on Cartan decomposition of the Lie algebra generated by the Hamiltonian, which generates quantum circuits with time-independent depth. We highlight our algorithm for special classes of models, including Anderson localization in one-dimensional transverse field XY model, where O(n^{2})-gate circuits naturally emerge. Compared to product formulas with significantly larger gate counts, our algorithm drastically improves simulation precision. In addition to providing exact circuits for a broad set of spin and fermionic models, our algorithm provides broad analytic and numerical insight into optimal Hamiltonian simulations.
To process a problem with a Quantum Processing Unit (QPU), it must be transformed into a sequence of quantum operators, or gates. These operators are either packed into a query (i.e. quantum algorithm primitive) that encodes the problem, or used to construct the cost function for Variationnal Quantum Algorithm (VQA). Typical queries are the problem Hamiltonian Simulation (HS) and the problem Block-Encoding (BEing). To construct the circuits associated with the quantum description, the problem must be mapped as a Linear Combination of Hamiltonian (LCH) or a Linear Combination of nitaries (LCU) matrices. All the summed Hamiltonian matrices or unitary matrices must have a known decomposition in basic gates. The complexity of this query should be incorporated into the quantum algorithm's query complexity, thereby limiting the processing possibilities of QPU for many problems. In this work, we propose Hamiltonian matrices used to map the problem of interest, and that behave like a single qubit when expressed in the appropriate basis. It leads to a framework, the Special Tripotent Hamiltonian (STH) Framework, able to implement most of the typical problems considered for quantum computing. These methods address many problems implemented on QPUs, ranging from second-quantization chemistry operators to graphs associated with Partial Differential Equations (PDE), sparse matrices, and higher-order optimization problems. This work underlines interesting properties associated with the STH basic gate decomposition. These include the ability to switch between LCH and LCU, map non-Hermitian problems, and construct the quantum circuit queries required for quantum computing. We also provide a list of STH that are used for the matrix decomposition of many structured matrices. These structured matrices are associated with graph adjacency matrices that can be combined to implement structured matrices.
We show the applicability of the Cartan decomposition of Lie algebras to quantum circuits. This approach can be used to synthesize circuits that can efficiently implement any desired unitary operation. Our method finds explicit quantum circuit representations of the algebraic generators of the relevant Lie algebras allowing the direct implementation of a Cartan decomposition on a quantum computer. The construction is recursive and allows us to expand any circuit down to generators and rotation matrices on individual qubits, where through our recursive algorithm we find that the generators themselves can be expressed with controlled-not (cnot) and swap gates explicitly. Our approach is independent of the standard cnot implementation and can be easily adapted to other cross-qubit circuit elements. In addition to its versatility, we also achieve near-optimal counts when working with cnot gates, achieving an asymptotic cnot cost of 21164n\frac{21}{16}{4}^{n}1621​4n for nnn qubits.
Quantum simulation involves using a quantum system to study another quantum system. The proposal to simulate quantum physics using quantum mechanical devices, as outlined by Richard Feynman in 1982, stems from classical computers' challenges in simulating quantum systems. The pursuit of simulating complex quantum systems has led to the intersection of quantum mechanics and quantum computing. This offers new opportunities to understand and manipulate the quantum world. Central to describing quantum dynamics is the Hamiltonian operator H^\hat{H}H^, which governs the time evolution of physical systems and serves as the mathematical foundation for quantum simulations. This thesis explores the methodologies and advancements in simulating Hamiltonian operators on quantum computers, focusing on decomposing these operators into quantum gates and the efficiency gains over classical computational approaches. Initially, the thesis explains the fundamental theory and basics of quantum computing. Further it dives into the foundations of the Hamiltonian operator within quantum mechanics, highlighting its role in describing the dynamics of quantum systems. The complexity and high-dimensional nature of Hamiltonian matrices necessitate using quantum computers to simulate quantum phenomena accurately and efficiently. The process of simulating the Hamiltonian operator on a quantum computer involves a detailed examination of the strategies for decomposing the operator into a sequence of quantum gates. This decomposition is crucial for translating the abstract mathematical description of quantum systems into the physical operations of a quantum computer. By utilizing the principles of quantum mechanics, such as superposition and entanglement, quantum gates manipulate qubits to mimic the evolution of quantum states as the Hamiltonian operator dictates. Latter portions of the thesis are dedicated to comparing the efficiency of quantum simulations against traditional classical simulations and inspecting efficient quantum simulations. Quantum computers offer a polynomial or an exponential speedup for certain classes of problems, such as those involving highly entangled quantum states or requiring the simulation of complex quantum dynamics. This advantage is due to the quantum computer's ability to naturally represent and process quantum information - a task for which classical computers require exponential resources as the system size increases. The efficiency of simulating the Hamiltonian operator on a quantum computer is further enhanced through optimization techniques and algorithmic improvements. These include error mitigation strategies and the development of quantum algorithms tailored to specific types of Hamiltonian operators. The thesis presents a comprehensive analysis of these methods, demonstrating how they make quantum simulations more practical and accessible for scientific research and technological development. In conclusion this thesis is a literature review that examines the transformative potential of quantum simulations. By efficiently simulating the Hamiltonian operator on quantum computers researchers can explore quantum phenomena with precision, paving the way for breakthroughs in quantum physics, materials science, and beyond. The advancements in quantum computing technology and algorithmic approaches discussed here highlight the current capabilities and future explorations in the quantum realm.