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arXiv:1303.6439 · The Journal of Chemical Physics

Accurate complex scaling of three dimensional numerical potentials

Alessandro Cerioni, Luigi Genovese, Ivan Duchemin, Thierry Deutsch

Published May 28, 2013• 12 citations
arXivHTMLPDF

Abstract

The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schrödinger operator. Whenever it is desirable to apply the complex scaling to investigate resonances in physical systems defined on numerical discrete grids, the most direct approach relies on the application of a similarity transformation to the original, unscaled Hamiltonian. We show that such an approach can be conveniently implemented in the Daubechies wavelet basis set, featuring a very promising level of generality, high accuracy, and no need for artificial convergence parameters. Complex scaling of three dimensional numerical potentials can be efficiently and accurately performed. By carrying out an illustrative resonant state computation in the case of a one-dimensional model potential, we then show that our wavelet-based approach may disclose new exciting opportunities in the field of computational non-Hermitian quantum mechanics.

DOI
10.1063/1.4807495

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The complex scaling method, which consists in continuing spatial coordinates into the complex plane, is a well-established method that allows to compute resonant eigenfunctions of the time-independent Schrödinger operator. Whenever it is desirable to apply the complex scaling to investigate resonances in physical systems defined on numerical discrete grids, the most direct approach relies on the application of a similarity transformation to the original, unscaled Hamiltonian. We show that such an approach can be conveniently implemented in the Daubechies wavelet basis set, featuring a very promising level of generality, high accuracy, and no need for artificial convergence parameters. Complex scaling of three dimensional numerical potentials can be efficiently and accurately performed. By carrying out an illustrative resonant state computation in the case of a one-dimensional model potential, we then show that our wavelet-based approach may disclose new exciting opportunities in the field of computational non-Hermitian quantum mechanics.
The complex-scaling method can be used to calculate molecular resonances within the Born–Oppenheimer approximation, assuming that the electronic coordinates are dilated independently of the nuclear coordinates. With this method, one will calculate the complex energy of a non-Hermitian Hamiltonian, whose real part is associated with the resonance position and imaginary part is the inverse of the lifetime. In this study, we propose techniques to simulate resonances on a quantum computer. First, we transformed the scaled molecular Hamiltonian to second quantization and then used the Jordan–Wigner transformation to transform the scaled Hamiltonian to the qubit space. To obtain the complex eigenvalues, we introduce the direct measurement method, which is applied to obtain the resonances of a simple one-dimensional model potential that exhibits pre-dissociating resonances analogous to those found in diatomic molecules. Finally, we applied the method to simulate the resonances of the H2− molecule. The numerical results from the IBM Qiskit simulators and IBM quantum computers verify our techniques.
Abstract This paper presents a numerical method for solving Schrödinger equations with arbitrary potentials with the adoption of the qunatum diagonalization scheme and basis functions in the discrete wavelet transform. The quantum diagonalization scheme, developed to solve the Hubbard model and so on, is known to allow the diagonalization of a Hamiltonian matrix of a much large size because it does not require to maintain the entire matrix in memory. And, the adoption of wavelet basis functions enables representing eigenstates efficiently using a number of bases much smaller than the number of grid points to integral and reducing the computation time to perform the diagonalization process. With the help of another additional techniques, the method allows to find solutions of a Schrödinger equation much exactly and efficiently. The validity of the method and its efficiency depending on several conditions are proven and surveyed by applying it to several problems for which the exact solutions are known.
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling, standard quantum computing cannot solve for complex eigenvalues directly. Therefore, it is necessary to embed the non-Hermitian operator into a larger dimensional unitary operator. Additionally, for the case of two basis vectors, we improve the traditional direct measurement method and optimize the quantum circuit. Ultimately, using the α + α system as an example, we obtain the complex eigenenergies from the quantum computer that are consistent with those obtained from direct Hamiltonian diagonalization.
Orthogonal compact-support Daubechies wavelets are employed as bases for both space and time variables in the solution of the time-dependent Schrodinger equation. Initial value conditions are enforced using special early-time wavelets analogous to edge wavelets used in boundary-value problems. It is shown that the quantum equations may be solved directly and accurately in the discrete wavelet representation, an important finding for the eventual goal of highly adaptive multiresolution Schrodinger equation solvers. While the temporal part of the basis is not sharp in either time or frequency, the Chebyshev method used for pure time-domain propagations is adapted to use in the mixed domain and is able to take advantage of Hamiltonian matrix sparseness. The orthogonal separation into different time scales is determined theoretically to persist throughout the evolution and is demonstrated numerically in a partially adaptive treatment of scattering from an asymmetric Eckart barrier.
Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices.Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator.Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform $\ensuremath{\theta}$-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements.Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic $\ensuremath{\alpha}\text{\ensuremath{-}}\ensuremath{\alpha}$ nuclear potential and compute the DDD- and GGG-wave resonance energies with a basis size of N=16N=16N=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach.Conclusions: This study demonstrates, for the first time, that the complete $\ensuremath{\theta}$-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.
In this thesis we aim to show that the Schrödinger equation, which is a boundary eigenvalue problem, can have a discrete and real energy spectrum (eigenvalues) even when the Hamiltonian is non-Hermitian.After a brief introduction into non-Hermiticity, we will focus on solving the Schrödinger equation with a special class of non-Hermitian Hamiltonians, namely PTsymmetric Hamiltonians.PT -symmetric Hamiltonians have been discussed by various authors [1, 2, 3, 4, 5] with some of them focusing specifically on obtaining the real and discrete energy spectrum.Various methods for solving this problematic Schrödinger equation will be considered.After starting with perturbation theory, we will move on to numerical methods.Three different categories of methods will be discussed.First there is the shooting method based on a Runge-Kutta solver.Next, we investigate various implementations of the spectral method.Finally, we will look at the Riccati-Padé method, which is a numerical implemented analytical method.PT -symmetric potentials need to be solved along a contour in the complex plane.We will propose modifications to the numerical methods to handle this.After solving the widely documented PT -symmetric Hamiltonian H = p 2 -(ix) N with these methods, we give a discussion and comparison of the obtained results.Finally, we solve another PT -symmetric potential, illustrating the use of paths in the complex plane to obtain a real and discrete spectrum and their influence on the results.