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arXiv:2404.03728 · SciPost Physics Codebases

Pymablock: An algorithm and a package for quasi-degenerate perturbation theory

Isidora Araya Day, Sebastian Miles, Hugo Kerstens, Dániel Varjas, Anton Akhmerov

Published Feb 12, 2025• 10 citations
arXivHTMLPDF

Abstract

A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer-Wolff transformation achieves this and constructs an effective Hamiltonian, its scaling is suboptimal, it is limited to two subspaces, and implementing it efficiently is both challenging and error-prone. We introduce an algorithm for constructing an equivalent effective Hamiltonian as well as a Python package, Pymablock, that implements it. Our algorithm combines an optimal asymptotic scaling and the ability to handle any number of subspaces with a range of other improvements. The package supports numerical and analytical calculations of any order and it is designed to be interoperable with any other packages for specifying the Hamiltonian. We demonstrate how the package handles constructing a k.p model, analyses a superconducting qubit, and computes the low-energy spectrum of a large tight-binding model. We also compare its performance with reference calculations and demonstrate its efficiency.

DOI
10.21468/scipostphyscodeb.50

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A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer-Wolff transformation achieves this and constructs an effective Hamiltonian, its scaling is suboptimal, it is limited to two subspaces, and implementing it efficiently is both challenging and error-prone. We introduce an algorithm for constructing an equivalent effective Hamiltonian as well as a Python package, Pymablock, that implements it. Our algorithm combines an optimal asymptotic scaling and the ability to handle any number of subspaces with a range of other improvements. The package supports numerical and analytical calculations of any order and it is designed to be interoperable with any other packages for specifying the Hamiltonian. We demonstrate how the package handles constructing a k.p model, analyses a superconducting qubit, and computes the low-energy spectrum of a large tight-binding model. We also compare its performance with reference calculations and demonstrate its efficiency.
A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer-Wolff transformation achieves this and constructs an effective Hamiltonian, its scaling is suboptimal, it is limited to two subspaces, and implementing it efficiently is both challenging and error-prone. We introduce an algorithm for constructing an equivalent effective Hamiltonian as well as a Python package, Pymablock, that implements it. Our algorithm combines an optimal asymptotic scaling and the ability to handle any number of subspaces with a range of other improvements. The package supports numerical and analytical calculations of any order and it is designed to be interoperable with any other packages for specifying the Hamiltonian. We demonstrate how the package handles constructing a k.p model, analyses a superconducting qubit, and computes the low-energy spectrum of a large tight-binding model. We also compare its performance with reference calculations and demonstrate its efficiency.
The Schrieffer-Wolff transformation aims to solve degenerate perturbation problems and give an effective Hamiltonian that describes the low-energy dynamics of the exact Hamiltonian in the low-energy subspace of an unperturbed Hamiltonian. This unitary transformation decoupling the low-energy and high-energy subspaces for the transformed Hamiltonian can be realized by quantum circuits. We give a fully quantum algorithm for realizing the SW transformation. We also propose a hybrid quantum-classical algorithm for finding the effective Hamiltonian on NISQ hardware, where a general cost function is used to indicate the decoupling degree. Numerical simulations without or with noise and experiments on quantum computer ibmq_manila are implemented for a Heisenberg chain model. Our results verify the algorithm and show its validity on near-term quantum computers.
The Schrieffer-Wolff transformation (SWT) is a foundational perturbative method for deriving effective Hamiltonians in quantum systems by systematically eliminating couplings between pairs of energy distant subspaces. Despite recent advancements, the implementation of SWTs for sufficiently complex systems remains computationally challenging and often requires extensive calculations that are prone to errors. In this work, we introduce an analytical software tool, SymPT (Symbolic Perturbation Theory), designed to automate the SWT and its extensions. Building on a universal framework developed in recent research, SymPT provides a systematic and generalizable solution for deriving the generator of the transformation, enabling accurate computation of effective Hamiltonians for arbitrary perturbative systems. The tool supports both time-independent and time-periodic Hamiltonians, extending beyond standard SWT to incorporate arbitrary coupling elimination, block-diagonalization and full-diagonalization routines, thus enabling precise handling of systems with intricate energy structures.
Deriving effective Hamiltonian models plays an essential role in quantum theory, with particular emphasis in recent years on control and engineering problems. In this work, we present two symbolic methods for computing effective Hamiltonian models: the Non-perturbative Analytical Diagonalization (NPAD) and the Recursive Schrieffer-Wolff Transformation (RSWT). NPAD makes use of the Jacobi iteration and works without the assumptions of perturbation theory while retaining convergence, allowing to treat a very wide range of models. In the perturbation regime, it reduces to RSWT, which takes advantage of an in-built recursive structure where remarkably the number of terms increases only linearly with perturbation order, exponentially decreasing the number of terms compared to the ubiquitous Schrieffer-Wolff method. Both methods consist of elementary algebra and can be easily automated to obtain closed-form expressions. To demonstrate the application of the methods, we study the ZZ interaction of superconducting qubits systems in two different parameter regimes. In the near-resonant regime, the method produces an analytical expression for the effective ZZ interaction strength, with an improvement of at least one order of magnitude compared to neglecting the comparably further detuned state. In the dispersive regime, we calculate perturbative corrections up to the 8th order and accurately identify a regime where ZZ interaction is suppressed in a simple model with only resonator-mediated coupling.
Schrieffer-Wolff transformation is extensively used in quantum many-body physics to calculate the low energy effective Hamiltonian. It offers a perturbative method to understand the renormalization effects in the strong coupling regime of the quantum many-body models. The generator for Schrieffer-Wolff transformation is calculated using heuristic methods. It is highly desirable to have a rigorous, systematic and simple method for the calculation of generator for this highly important transformation. In this paper, we put forward such a method. We demonstrate our method by applying it to few well-known models from various fields like strongly correlated electron systems, quantum optics and cavity quantum electrodynamics. Our method can be applied to a broad class of quantum many-body Hamiltonians.
Perturbative gadgets are general techniques for reducing many-body spin interactions to two-body ones using perturbation theory. This allows for potential realization of effective many-body interactions using more physically viable two-body ones. In parallel with prior work (arXiv:1311.2555 [quant-ph]), here we consider minimizing the physical resource required for implementing the gadgets initially proposed by Kempe, Kitaev and Regev (arXiv:quant-ph/0406180) and later generalized by Jordan and Farhi (arXiv:0802.1874v4). The main innovation of our result is a set of methods that efficiently compute tight upper bounds to errors in the perturbation theory. We show that in cases where the terms in the target Hamiltonian commute, the bounds produced by our algorithm are sharp for arbitrary order perturbation theory. We provide numerics which show orders of magnitudes improvement over gadget constructions based on trivial upper bounds for the error term in the perturbation series. We also discuss further improvement of our result by adopting the Schrieffer-Wolff formalism of perturbation theory and supplement our observation with numerical results.