The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning quantum simulation and machine learning. However, the construction of large-scale quantum computers poses significant challenges, prompting the need for innovative and resource-efficient strategies. Traditional methods like phase estimation or variational algorithms come with certain limitations such as the use of classical optimization or complex quantum circuitry. One successful method is the Trotterization technique used for quantum simulation, specifically in atomic structure problems with a gate complexity of approximately O(n^2) for an n-qubit realization. In this work, we have proposed a new encoding method, namely quantum approximate time evolution (QATE) for the quantum implementation of the kinetic energy operator as a diagonal unitary operator considering the first quantization level. The theoretical foundations of our approach are discussed, and experimental results are obtained on an IBM quantum machine. Our proposed method offers gate complexity in sub-quadratic polynomial with qubit size $n$ which is an improvement over previous work. Further, the fidelity improvement for the time evolution of the Gaussian wave packet has also been demonstrated.
The time evolution operator plays a crucial role in the precise computation of chemical experiments on quantum computers and holds immense promise for advancing the fields of physical and computer sciences, with applications spanning quantum simulation and machine learning. However, the construction of large-scale quantum computers poses significant challenges, prompting the need for innovative and resource-efficient strategies. Traditional methods like phase estimation or variational algorithms come with certain limitations such as the use of classical optimization or complex quantum circuitry. One successful method is the Trotterization technique used for quantum simulation, specifically in atomic structure problems with a gate complexity of approximately O(n^2) for an n-qubit realization. In this work, we have proposed a new encoding method, namely quantum approximate time evolution (QATE) for the quantum implementation of the kinetic energy operator as a diagonal unitary operator considering the first quantization level. The theoretical foundations of our approach are discussed, and experimental results are obtained on an IBM quantum machine. Our proposed method offers gate complexity in sub-quadratic polynomial with qubit size n which is an improvement over previous work. Further, the fidelity improvement for the time evolution of the Gaussian wave packet has also been demonstrated.
The exploration of potential energy operators in quantum systems holds paramount significance, offering profound insights into atomic behaviour, defining interactions, and enabling precise prediction of molecular dynamics. By embracing the Born-Oppenheimer picture, we delve into the intricate quantum evolution due to potential energy, facilitating accurate modelling and simulation of atomic phenomena with improved quantum fidelity. This research delves into time evolution operation due to potential energy functions for applications spanning quantum chemistry and condensed matter physics. Challenges in practical implementation, encompassing the formidable curse of dimensionality and intricate entangled interactions, are thoughtfully examined. Drawing upon seminal works, we lay a robust foundation for comprehensive investigations into potential energy landscapes with two proposed algorithms. In one methodology, we have shown a systematic decomposition of the potential energy function into Hadamard bases with composite construction of Pauli-Z, identity and RZ gates which can construct the unitary time evolution operator corresponding to the potential energy with a very high fidelity. The other method is a trade-off between complexity and fidelity, where we propose a novel quantum framework that can reduce the gate complexity from Θ(2n) to Θ(nCr ) (for some r < n). The proposed quantum algorithms are capable of efficiently simulating potential energy operators. The algorithms were implemented in simulators and IBM quantum hardware to prove their efficacy
Abstract This study introduces a conceptually novel polynomial encoding algorithm for simulating potential energy operators encoded in diagonal unitary forms in a quantum computing machine. The current trend in quantum computational chemistry is effective experimentation to achieve high-precision quantum computational advantage. However, high computational gate complexity and fidelity loss are some of the impediments to the realization of this advantage in a real quantum hardware. In this study, we address the challenges of building a diagonal Hamiltonian operator having exponential functional form, and its implementation in the context of the time evolution problem (Hamiltonian simulation and encoding). Potential energy operators when represented in the first quantization form is an example of such types of operators. Through systematic decomposition and construction, we demonstrate the efficacy of the proposed polynomial encoding method in reducing gate complexity from O(2n) O ( 2 n ) to O(∑i=1rnCr) O ∑ i = 1 r n C r (for some r≪n r ≪ n ). This offers a solution with lower complexity in comparison to the conventional Hadamard basis encoding approach. The effectiveness of the proposed algorithm was validated with its implementation in the IBM quantum simulator and IBM quantum hardware. This study demonstrates the proposed approach by taking the example of the potential energy operator of the sodium iodide molecule (NaI) in the first quantization form. The numerical results demonstrate the potential applicability of the proposed method in quantum chemistry problems, while the analytical bound for error analysis and computational gate complexity discussed, throw light on issues regarding its implementation.
Simulating the time evolution of quantum systems is a classically challenging and often intractable task due to the exponential scaling of its constituent operators. This scaling makes it a promising application for quantum computation, especially for correlated systems. Constructing an approximate time evolution operator can be done using the Trotter-Suzuki decomposition with an error that scales at most polynomially in the target simulation time and can be decreased at the cost of longer circuit depth. Variational approaches to classically optimize this approximation have shown significant improvement in accuracy for large quantum systems in both gate count and accuracy by several orders of magnitude. However, it is unclear if a similar improvement can be obtained for strongly correlated systems. We extend this variational approach to two example systems with strong correlations: a one-dimensional Fermi-Hubbard chain and an extended Fermi-Hubbard chain. The encoding between qubits and fermionic modes in these systems is generally nonlocal and so we propose an encoding scheme for these Hamiltonians with minimal overall operator distance between nearest neighbor connected qubits. We demonstrate that this variational method grants a similarly strong improvement in both gate count and accuracy and examine the performance of these optimized gate sequences using realistic noise models to estimate their performance on noisy quantum hardware. Finally, we discuss an approach to combine the optimized nonlocal gates of small chains to larger systems without the need for additional computational resources.
In this thesis we have implemented three many-body methods in quantum mechanics on quantum computers, namely the Quantum Phase Estimation (QPE) algorithm, the Variational Quantum Eigensolver (VQE) algorithm and the Quantum Adiabatic Time Evolution (QATE) algorithm.We utilized these methods to approximate the ground state energy of the pairing model Hamiltonian.We provided a comparison between the ideal simulation of a quantum computer and a simulation including the noise model from some of IBM's actual quantum devices.For the VQE algortihm, we also run the method on the IBM Q London five-qubit device.As the time complexity (circuit depth) of a quantum algorithm (quantum circuit) is often the bottleneck on current quantum computers, we also introduced a circuit optimization scheme, called Recursive Circuit Optimization, which can be utilized to approximate the action of a quantum circuit by learning the parameters of a parametrized unitary operation and only evaluating small parts of the circuit at a time.We tested out the method by trying to optimize a random circuit, the QATE algorithm and the unitary coupled cluster doubles (UCCD) ansatz.Finally, we implemented a quantum circuit that allows us to encode a real data set into the amplitudes of a quantum state, and we utilized this circuit to implement several realizations of dense and recurrent neural networks on quantum computers.We proposed neural network layers that are consisting of hardware-and parameter-efficient parametrized quantum circuits, and we have made a Python framework to construct and train deep quantum neural networks.We then tested the neural networks by trying to learn a simple non-linear function as well as finding the smallest eigenvalue of the pairing Hamiltonian Full Configuration Interaction (FCI) matrix.We found that all the quantum many-body methods showed promise in providing an upper bound on the ground state energy for the ideal simulation of a quantum computer.When performing the simulation with noise and the execution on the real quantum device however, we found that only the VQE algorithm was able to yield reasonable results due to short circuit depth.Still, the success of the method was found to be dependent on the interaction strength g of the quantum system, as the approximation of the ground state energy started to deviate from the actual value as we increased g.For the recursive circuit optimization of a random circuit, we found that we were able to approximate the state given by the random circuit, and we learned that we should expect some error in the approximation due to finite measurements and the flexibility of the parametrized unitary.When utilizing the recursive optimization scheme to approximate the QATE algorithm, we found that although we were not able to exactly reproduce the action of the operator, we did provide an upper bound to the ground state energy close to the one given by the actual QATE algorithm.In the same time, the circuit depth of the algorithm was drastically decreased.When utilizing the scheme for the VQE algorithm, we got promising results while reducing the circuit depth of the UCCD ansatz.Over to the neural networks, we managed to approximate a non-linear function utilizing a hardware-efficient three layered network, with only three qubits in the intermediate layers.We showed that our proposed neural network are suitable for near-term quantum computers by successfully approximating the lowest eigenvalue of the FCI matrix when running a simulation with the noise model from the IBM Q London five-qubit computer.i I would first like to thank my supervisor, Morten Hjorth-Jensen, for being helpful and motivational throughout my time at the University of Oslo.Your door has always been open when help is needed, which has been a great relief in stressful times.I would also like to thank my friends and family for believing in me and providing emotional support.Your continuous interest in my studies and well-being has meant a lot to me.My next thanks goes to Heidi K. J.I highly appreciate your never-ending support.Finally I would like to thank the computational physics study group.You have been invaluable to me in both a social and educational manner.
The accurate and efficient simulation of many body systems has been a long-standing challenge for quantum chemists and physicists. At the heart of this challenge lies the correlation between quantum particles, which is crucial in understanding various physical phenomena, but is numerically hard to calculate. Over the decades, there has been remarkable progress in simplifying this problem aided by mathematical and chemical approximations and the availability of powerful computers. However, an exact solution to the problem still remains intractable as it requires exponential re- sources with respect to the system size. Recent advances in the field of quantum computing have shown promise in Feynman’s idea of simulating quantum mechanics on quantum computers. It has been proposed that an ideal fault-tolerant quantum computer can reduce the scaling of these sim- ulations from exponential to polynomial. However, initial quantum algorithms have shown that there is a large gap between the capabilities of current hardware and the resources required for simulating quantum systems of interest. The work of this thesis focuses on reducing this gap by introducing two novel algorithms for quantum xiv chemistry simulations, which are suitable for near-term hardware. First, we intro- duce a hybrid algorithm to decrease the total number of operations required for the quantum simulations. We use a classical computer to generate an effective Hamilto- nian containing O(n2) terms compared to the O(n4) terms of the full Hamiltonian, where n is the number of orbitals. This sparse Hamiltonian can then be used with a high-level method to recover the ground state energies. We demonstrate that this sparsification of the Hamiltonian reduces the number of quantum operations required for the simulation by an order of magnitude, thus making it accessible for the near- term Hardware. Our second algorithm aims to make the calculation of dynamic correlation functions (Green’s functions) more feasible on these quantum machines. This algorithm is designed with the motive of avoiding the use of time-evolution and reduced use of two-qubit gates. We demonstrate that we can reproduce the Green’s function within reasonable error limits using this approach. We have also discussed the use of re-sampling techniques for proper error-propagation of the stochastic data obtained from the quantum machines. The general structure of this thesis is as follows. We begin by motivating this work in Chapter 1. Chapters 2 and 3 provide a general introduction of quantum computing and Green’s function based methods, respectively. In chapter 4, the development of effective Hamiltonian is discussed in detail. Chapter 5 demonstrates the use of these effective Hamiltonians on the quantum machine for time evolution. In chapter 6, we have discussed the algorithm to calculate Green’s functions on a quantum machine. This is followed by conclusions and future directions in Chapters 7 and 8, respectively.
Simulating the time evolution of quantum field theories given some Hamiltonian H requires developing algorithms for implementing the unitary operator e^{-iHt}. A variety of techniques exist that accomplish this task, with the most common technique used so far being Trotterization, which is a special case of the application of a product formula. However, other techniques exist that promise better asymptotic scaling in certain parameters of the theory being simulated, the most efficient of which are based on the concept of block encoding. In this work we study the performance of such algorithms in simulating lattice field theories. We derive and compare the asymptotic gate complexities of several commonly used simulation techniques in application to Hamiltonian Lattice Field Theories. Using the scalar ϕ^4 theory as a test, we also perform numerical studies and compare the gate costs required by Product Formulas and Signal Processing based techniques to simulate time evolution. For the latter, we use the the Linear Combination of Unitaries construction augmented with the Quantum Fourier Transform circuit to switch between the field and momentum eigenbases, which leads to immediate order-of-magnitude improvement in the cost of preparing the block encoding. The paper also includes a pedagogical review of utilized techniques, in particular Product Formulas, LCU, Qubitization, QSP, as well as a technique we call HHKL based on its inventors' names.