We show that the interaction between a movable mirror with a quantized field that interacts with a two-level atom may be simplified via a transformation that involves Susskind-Glogower operators (SGO). By using this transformation it is easy to show that we can cast the Hamiltonian, after a series of small rotations, into an effective Hamiltonian that may be solved. We would like to stress that the transformation in terms of SGO already simplifies enough the Hamiltonian in the sense that, in an exact way, it "eliminates" one of the three-subsystems, namely the quantized field.
An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian for each eigenvalue to be calculated, using perturbation expansion, and extracting the eigenvalue from the diagonalization of the effective Hamiltonian. The size of the effective Hamiltonian can be significantly smaller than that of the original Hamiltonian, hence the diagonalization can be done much faster. We compare the results of our method with those ob…
Hamiltonian diagonalization is at the heart of understanding physical properties and practical applications of quantum systems. It is highly desired to design quantum algorithms that can speedup Hamiltonian diagonalization, especially those can be implemented on near-term quantum devices. In this work, we propose a variational algorithm for Hamiltonians diagonalization (VQHD) of quantum systems, which explores the important physical properties, such as temperature, locality and correlation, of the system. The key idea is that the thermal states of the system encode the information of eigenvalu…
Many applications of practical interest rely on time evolution of Hamiltonians that are given by a sum of Pauli operators. Quantum circuits for exact time evolution of single Pauli operators are well known, and can be extended trivially to sums of commuting Paulis by concatenating the circuits of individual terms. In this paper we reduce the circuit complexity of Hamiltonian simulation by partitioning the Pauli operators into mutually commuting clusters and exponentiating the elements within each cluster after applying simultaneous diagonalization. We provide a practical algorithm for partitio…
The problem of diagonalization of Hamiltonians of N-dimensional boson systems by means of time-dependent canonical transformations (CT) is considered, the case of quadratic Hamiltonians being treated in greater detail. The unitary generator of time-dependent CT which can transform any Hamiltonian to that of a system of uncoupled stationary oscillators is constructed. The close relationship between methods of canonical transformations, time-dependent integrals of motion and dynamical symmetry is noted. The diagonalization and symplectic properties of the uncertainty matrix for 2N canonical obse…
The current-mirror circuit [A. Kitaev, arXiv:cond-mat/0609441 (2006)] exhibits a robust ground-state degeneracy and wave functions with disjoint support for appropriate circuit parameters. In this protected regime, Cooper-pair excitons form the relevant low-energy excitations. Based on a full circuit analysis of the current-mirror device, we introduce an effective model that systematically captures the relevant low-energy degrees of freedom, and is amenable to diagonalization using Density Matrix Renormalization Group (DMRG) methods. We find excellent agreement between DMRG and exact diagonali…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schrödinger equation with a low-rank double factorization (DF) approach for the representation of the electronic Hamiltonian. In particular, we explore the use of sparse "compressed" double factorization (C-DF) truncation of the Hamiltonian within the time-propagation elements of QFD, while retaining a similarly compressed but numerically converged double-factorized representation of the Hamiltonian for the operator expectation values ne…
Effective low-energy theories represent powerful theoretical tools to reduce the complexity in modeling interacting quantum many-particle systems. However, common theoretical methods rely on perturbation theory, which limits their applicability to weak interactions. Here we introduce the Variational Adiabatic Gauge Transformation (VAGT), a non-perturbative hybrid quantum algorithm that can use nowadays quantum computers to learn the variational parameters of the unitary circuit that brings the Hamiltonian to either its block-diagonal or full-diagonal form. If a Hamiltonian can be diagonalized …
We present a new math-physics modeling approach, called canonical quantization with numerical mode-decomposition, for capturing the physics of how incoming photons interact with finite-sized dispersive media, which is not describable by the previous Fano-diagonalization methods. The main procedure is to (1) study a system where electromagnetic (EM) fields are coupled to non-uniformly distributed Lorentz oscillators in Hamiltonian mechanics, (2) derive a generalized Hermitian eigenvalue problem for conjugate pairs in coordinate space, (3) apply computational electromagnetics methods to find a c…
A new procedure to diagonalize quadratic Hamiltonians is introduced. We show that one can find a unitary transformation such that the transformed quadratic Hamiltonian is diagonal but still written in terms of the original position and momentum observables. We give a general method to diagonalize an arbitrary quadratic Hamiltonian and derive a few of the simplest special cases in detail.
Dynamical quantum simulation may be one of the first applications to see quantum advantage. However, the circuit depth of standard Trotterization methods can rapidly exceed the coherence time of noisy quantum computers. This has led to recent proposals for variational approaches to dynamical simulation. In this work, we aim to make variational dynamical simulation even more practical and near-term. We propose a new algorithm called Variational Hamiltonian Diagonalization (VHD), which approximately transforms a given Hamiltonian into a diagonal form that can be easily exponentiated. VHD allows …
A diagonalization scheme for the Rabi Hamiltonian, which describes a qubit interacting with a single-mode radiation field via a dipole interaction, is proposed. It is shown that the Rabi Hamiltonian can be solved almost exactly using a progressive scheme that involves a finite set of one variable polynomial equations. The scheme is especially efficient for lower part of the spectrum. Some low-lying energy levels of the model with several sets of parameters are calculated and compared to those provided by the recently proposed generalized rotating-wave approximation and full matrix diagonalizat…
The limits of direct unitary transformation of many-fermion Hamiltonians are explored. Practical application of such transformations requires that effective many-body interactions be discarded over the course of a calculation. The truncation of the Hamiltonian leads to finite errors and in some cases divergences. A new formalism is proposed to manage errors and avoid divergences. Removing all interactions from a many-fermion Hamiltonian reduces it to fermion number operators allowing for direct calculation of eigenvalues. If the same transformations are applied to the bare fermions, eigenfermi…
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 advant…
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. We also consider various solvers to identify solutions of the GUCC equations. We use N$_2$, H$_2$O, and C$_2$H$_4$, and benchmark systems to illustrate the perfo…
We introduce a new diagonalization method called quasi-sparse eigenvector diagonalization which finds the most important basis vectors of the low energy eigenstates of a quantum Hamiltonian. It can operate using any basis, either orthogonal or non-orthogonal, and any sparse Hamiltonian, either Hermitian, non-Hermitian, finite-dimensional, or infinite-dimensional. The method is part of a new computational approach which combines both diagonalization and Monte Carlo techniques.
We present a program for solving exactly the general pairing Hamiltonian based on diagonalization. The program generates the seniority-zero shell-model-like basis vectors via the `01' inversion algorithm. The Hamiltonian matrix is constructed in that seniority-zero space. The program evaluates all non-zero elements of the Hamiltonian matrix "on the fly" using the scattering operator and the search algorithm that act on the generated basis. The matrix is diagonalized by using the iterative Lanczos algorithm. The program thus developed, PairDiag, can calculate efficiently the ground-state eigenv…
Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
QunaSys Inc.（QunaSys公司）；Graduate School of Engineering Science, Osaka University（大阪大学工学研究科）；Center for Quantum Information and Quantum Biology, Osaka University（大阪大学量子信息与量子生物学中心）
We report numerical results on the diagonalization of 1D transverse field Ising model. Numerical simulations using the Pauli product representation yield diagonalization from 3 spins to 22 spins in the transverse field Ising model with the number of global Jacobi unitary transformations and number of final terms in diagonalized spin z representation both grew polynomial with the number of spins. These results computed on a classical computer show promise in constructing a quantum circuit to simulate diagonalized generic many-particle Hamiltonians using polynomial number of gates.
Photons, i.e. the basic energy quanta of monochromatic waves, are highly non-localised and occupy all available space in one dimension. This non-local property can complicate the modelling of the quantised electromagnetic field in the presence of optical elements that are local objects. Therefore, in this paper, we take an alternative approach and quantise the electromagnetic field in position space. Taking into account the negative- {\em and} the positive-frequency solutions of Maxwell's equations, we construct annihilation operators for highly-localised field excitations with bosonic commuta…
We develop a quantum filter diagonalization method (QFD) that lies somewhere between the variational quantum eigensolver (VQE) and the phase estimation algorithm (PEA) in terms of required quantum circuit resources and conceptual simplicity. QFD uses a set of of time-propagated guess states as a variational basis for approximate diagonalization of a sparse Pauli Hamiltonian. The variational coefficients of the basis functions are determined by the Rayleigh-Ritz procedure by classically solving a generalized eigenvalue problem in the space of time-propagated guess states. The matrix elements of…
We present a method for calculating the Aharonov-Anandan phase for time-independent Hamiltonians that avoids the calculation of evolution operators. We compare the generic method used to calculate the Aharonov-Anandan phase with the method proposed here through four examples; a spin-1/2 particle in a constant magnetic field, an arbitrary infinite-sized Hamiltonian with two known eigenvalues, a Fabry-Perot cavity with one movable mirror and a three mirrors cavity with a slightly transmissive movable middle mirror.
We study and exactly solve the two-photon and k-photon Jaynes-Cummings models by using a novelty algebraic method. This algebraic method is based on the Pauli matrices realization and the tilting transformation of the $SU(2)$ group and let us diagonalize the Hamiltonian of these models by properly choosing the coherent state parameters of the transformation. Finally, we explicitly obtain the energy spectrum and eigenfunctions for each model.
We present a non perturbative calculation technique providing the mixed moments of the overlaps between the eigenvectors of two large quantum Hamiltonians: $\hat{H}_0$ and $\hat{H}_0+\hat{W}$, where $\hat{H}_0$ is deterministic and $\hat{W}$ is random. We apply this method to recover the second order moments or Local Density Of States in the case of an arbitrary fixed $\hat{H}_0$ and a Gaussian $\hat{W}$. Then we calculate the fourth order moments of the overlaps in the same setting. Such quantities are crucial for understanding the local dynamics of a large composite quantum system. In this c…
The low-energy and weak-field limit of Dirac equation can be obtained by an order-by-order block diagonalization approach to any desired order in the parameter $π/mc$ ($π$ is the kinetic momentum and $m$ is the mass of the particle). In the previous work, it has been shown that, up to the order of $(π/mc)^8$, the Dirac-Pauli Hamiltonian in the Foldy-Wouthuysen (FW) representation may be expressed as a closed form and consistent with the classical Hamiltonian, which is the sum of the classical relativistic Hamiltonian for orbital motion and the Thomas-Bargmann-Michel-Telegdi (T-BMT) Hamiltonian…
The Hamiltonian of a polariton model for an inhomogeneous linear absorptive dielectric is diagonalized by means of Fano's diagonalization method. The creation and annihilation operators for the independent normal modes are explicitly found as linear combinations of the canonical operators. The coefficients in these combinations depend on the tensorial Green function that governs the propagation of electromagnetic waves through the dielectric. The time-dependent electromagnetic fields in the Heisenberg picture are given in terms of the diagonalizing operators. These results justify the phenomen…
We study a hybrid optomechanical system consisting of a Bose-Einstein condensate (BEC) trapped inside a single-mode optical cavity with a moving end-mirror. The intracavity light field has a dual role: it excites a momentum side-mode of the condensate, and acts as a nonlinear spring that couples the vibrating mirror to that collective density excitation. We present the dynamics in a regime where the intracavity optical field, the mirror, and the side-mode excitation all display bistable behavior. In this regime we find that the dynamics of the system exhibits Hamiltonian chaos for appropriate …
Exact diagonalization expansions of Bose or Fermi gases with contact interactions converge very slowly due to a non-analytic cusp in the wave function. Here we develop a transcorrelated approach where the cusp is treated exactly and folded into the many-body Hamiltonian with a similarity transformation that removes the leading order singularity. The resulting transcorrelated Hamiltonian is not hermitian but can be treated numerically with a standard projection approach. The smoothness of the wave function improves by at least one order and thus the convergence rate for the ground state energy …
Dispersion forces have a sizeable effect on the energy levels of highly excited Rydberg atoms when brought close to material surfaces. Rydberg atoms experience energy shifts in the GHz range at micrometer distances, suggestive of considerable state admixture. We show that despite the non-applicability of perturbation theory for Rydberg atoms near a surface, the energy shift due to the dispersion interaction can be obtained from an exact diagonalization of the interaction Hamiltonian by finding the zeros of the Pick function. Moreover, we show that contrary to intuition from single-mode approac…
We present a quantum description of photon creation via dynamical Casimir effect based on the standard Hamiltonian formulation. The particle representation is constructed in the expansion of field operators fixed with the initial modes. The Hamiltonian is presented in terms of the creation and annihilation operators with the time-varying couplings which originate from the external properties such as an oscillating boundary or a plasma mirror of a semiconductor slab. Some consideration is also made for the experimental realization with a semiconductor plasma mirror.
We investigate the dynamical Casimir effect and its detection with Rydberg atoms. The photons are created in a resonant cavity with a plasma mirror of a semiconductor slab which is irradiated by periodic laser pulses. The canonical Hamiltonian is derived for the creation and annihilation operators showing the explicit time-variation in the couplings, which originates from the external configuration such as a nonstationary plasma mirror. The number of created photons is evaluated as squeezing from the Heisenberg equations with the Hamiltonian. Then, the detection of the photons as the atomic ex…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform the numerical study efficiently. We explain the method to block-diagonalize the Hamiltonian matrix by using particle number conservation, translational symmetry, particle-hole symmetry, and spatial reflection symmetry in the context of the spin-1/2 XXZ model or the hard-core boson model in a one-dimensional lattice. We also explain the method to study the un…
Quantum Folding in Chebyshev-Based Quantum Subspace Diagonalization
Institute for Convergence Research and Education in Advanced Technology, Yonsei University（延世大学先进技术与教育融合研究所）；Department of Quantum Information, Graduate School, Yonsei University（延世大学研究生院量子信息系）；Research Center for Advanced Optics and Photoelectronics, Department of Physics, College of Science, Shantou University（汕头大学理学院物理系先进光学与光电子学研究中心）；Beijing Computational Science Research Center（北京计算科学研究中心）；Department of Physics, Beijing Normal University（北京师范大学物理系）；Department of Physics, Korea University（高丽大学物理系）
We take the Bose-Hubbard model to illustrate exact diagonalization techniques in a pedagogical way. We follow the road of first generating all the basis vectors, then setting up the Hamiltonian matrix with respect to this basis, and finally using the Lanczos algorithm to solve low lying eigenstates and eigenvalues. Emphasis is placed on how to enumerate all the basis vectors and how to use the hashing trick to set up the Hamiltonian matrix or matrices corresponding to other quantities. Although our route is not necessarily the most efficient one in practice, the techniques and ideas introduced…
Using the Born-Oppenheimer approximation, we derive an effective Hamiltonian for an optomechanical system that leads to a nonlinear Kerr effect in the system's vacuum. The oscillating mirror at one edge of the optomechanical system induces a squeezing effect in the intensity spectrum of the cavity field. A near-resonant laser field is applied at the other edge to drive the cavity field, in order to enhance the Kerr effect. We also propose a quantum-nondemolition-measurement setup to monitor a system with two cavities separated by a common oscillating mirror, based on our effective Hamiltonian …
We present a systematic method to implement a perturbative Hamiltonian diagonalization based on the time-dependent Schrieffer-Wolff transformation. Applying our method to strong parametric interactions we show how, even in the dispersive regime, full Rabi model physics is essential to describe the dressed spectrum. Our results unveil several qualitatively new results including realization of large energy-level shifts, tunable in magnitude and sign with the frequency and amplitude of the pump mediating the parametric interaction. Crucially Bloch-Siegert shifts, typically thought to be important…
Quantum subspace diagonalization (QSD) methods are quantum-classical hybrid methods, commonly used to find ground and excited state energies by projecting the Hamiltonian to a smaller subspace. In applying these, the choice of subspace basis is critical from the perspectives of basis completeness and efficiency of implementation on quantum computers. In this work, we present Eigenvector Continuation (EC) as a QSD method, where low-energy states of the Hamiltonian at different points in parameter space are chosen as the subspace basis. This unique choice enables rapid evaluation of low-energy s…
Using exact diagonalization and tensor network techniques we compute the gap for the AKLT Hamiltonian in 1D and 2D spatial dimensions. Tensor Network methods are used to extract physical properties directly in the thermodynamic limit, and we support these results using finite-size scalings from exact diagonalization. Studying the AKLT Hamiltonian perturbed by an external field, we show how to obtain an accurate value of the gap of the original AKLT Hamiltonian from the field value at which the ground state verifies e_0<0, which is a quantum critical point. With the Tensor Network Renormalizati…
Light harvesting processes are often computationally studied from a time-dependent viewpoint, in line with ultrafast coherent spectroscopy experiments. Yet, natural processes take place in the presence of incoherent light, which induces a stationary state. Such stationary states can be described using the eigenbasis of the molecular Hamiltonian, but for realistic systems a full diagonalization is prohibitively expensive. We propose three efficient computational approaches to obtaining the stationary state that circumvent system Hamiltonian diagonalization. The connection between the incoherent…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix diagonalization that is the core problem of full CI and is also central to modern selective CI approaches. This is accomplished simply by following the standard/ubiquitous Davidson method in its "direct" form -- wherein, in each iteration, the electronic Hamiltonian operator is applied directly in second quantization to the Ritz vector/wavefunction from the prior ite…
Quantum chemistry with provable convergence via randomized sample-based Krylov quantum diagonalization
IBM Quantum, IBM Research Europe - Zurich（IBM量子，IBM欧洲苏黎世研究实验室）；Institute of Physics, École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院物理研究所）；Institute for Theoretical Physics, ETH Zürich（苏黎世联邦理工学院理论物理研究所）；The Hartree Centre, STFC（哈特里中心，STFC）；Yusuf Hamied Department of Chemistry, University of Cambridge（剑桥大学尤素福·哈米德化学系）；Max Planck Institute for Solid State Research（马克斯·普朗克固体研究所）；IBM T.J. Watson Research Center（IBM托马斯·J·沃森研究中心）
