Although the variational quantum eigensolver is a typical quantum algorithm utilized in near-term quantum devices, many measurements are required in an iterative closed feedback loop between the classical and quantum computers to obtain sufficient accuracy. In this study, we attempt to construct a quantum circuit learning model to infer potential energy surfaces and atomic forces without using the iterative loop to optimize parameters for every bond length. To realize a high, accurate inference performance, measurement is introduced in the middle of the circuit. When the proposed quantum circuit learning model is applied to the H2 molecule, the energies and atomic forces can be estimated with high accuracy in a single feed-forward calculation with varying bond lengths. A nonlinear relation between outcomes from data-encoding layer and inputs can also be used to eliminate the data-encoding layer, allowing for our quantum circuit model with lower learning costs by reducing the number of parameters to be optimized. Our model can be also extended to six-qubit systems, such as the H3 molecule, and to the water molecule with two internal degrees of freedom. Finally, we use the IBM Quantum backend to perform inference with a real quantum computer and show the effect of noise on the actual quantum device.
Although the variational quantum eigensolver is a typical quantum algorithm utilized in near-term quantum devices, many measurements are required in an iterative closed feedback loop between the classical and quantum computers to obtain sufficient accuracy. In this study, we attempt to construct a quantum circuit learning model to infer potential energy surfaces and atomic forces without using the iterative loop to optimize parameters for every bond length. To realize a high, accurate inference performance, measurement is introduced in the middle of the circuit. When the proposed quantum circuit learning model is applied to the H2 molecule, the energies and atomic forces can be estimated with high accuracy in a single feed-forward calculation with varying bond lengths. A nonlinear relation between outcomes from data-encoding layer and inputs can also be used to eliminate the data-encoding layer, allowing for our quantum circuit model with lower learning costs by reducing the number of parameters to be optimized. Our model can be also extended to six-qubit systems, such as the H3 molecule, and to the water molecule with two internal degrees of freedom. Finally, we use the IBM Quantum backend to perform inference with a real quantum computer and show the effect of noise on the actual quantum device.
In the field of quantum machine learning (QML), parametrized quantum circuits (PQCs)─constructed using a combination of fixed and tunable quantum gates─provide a promising hybrid framework for tackling complex machine learning problems. Despite numerous proposed applications, there remains limited exploration of data sets relevant to quantum chemistry. In this study, we investigate the potential benefits and limitations of PQCs on two chemically meaningful data sets: (1) the BSE49 data set, containing bond separation energies for 49 different classes of chemical bonds, and (2) a data set of water conformers, where coupled-cluster singles and doubles (CCSD) wave functions are predicted from lower-level electronic structure methods using the data-driven coupled-cluster (DDCC) approach. We construct a comprehensive set of 168 PQCs by combining 14 data encoding strategies with 12 variational ansätze, and evaluate their performance on circuits with 5 and 16 qubits. Our initial analysis examines the impact of circuit structure on model performance using state-vector simulations. We then explore how circuit depth and training set size influence model performance. Finally, we assess the performance of the best-performing PQCs on current quantum hardware, using both noisy simulations ("fake" backends) and real quantum devices. Our findings underscore the challenges of applying PQCs to chemically relevant problems that are straightforward for classical machine learning methods but remain nontrivial for quantum approaches.
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While simple models allow for simulations of the required scale, these methods often fail to capture the complex dynamics that determine the characteristics. A long-theorized approach is to use quantum computers for this purpose, which allows for a more efficient encoding of quantum mechanical systems. In recent years, the field of quantum computing has become significantly more mature. Furthermore, the rise in integration of machine learning with quantum computing further pushes to a near-term advantage. In this work we aim to improve the well-established quantum computing method for calculating the inter-atomic potential, the variational quantum eigensolver, by presenting an auto-encoded VQE with neural-network predictions: NN-AE-VQE. We apply a quantum autoencoder for a compressed quantum state representation of the atomic system, to which a naive circuit ansatz is applied. This reduces the number of circuit parameters to optimize, while still minimal reduction in accuracy. Additionally, we train a classical neural network to predict the circuit parameters to avoid computationally expensive parameter optimization. We demonstrate these methods on a H2 molecule, achieving chemical accuracy. We believe this method shows promise of efficiently capturing highly accurate systems while omitting current bottlenecks of variational quantum algorithms. Finally, we explore options for exploiting the algorithm structure and further algorithm improvements.
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.
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic states at every nuclear configuration, leading to prohibitive computational costs, especially for large or strongly correlated systems. Here, we introduce a quantum-centric machine learning (QCML) model-a hybrid quantum-classical framework that integrates parameterized quantum circuits (PQCs) with Transformer-based machine learning to directly predict molecular wavefunctions and quantum observables. By pretraining the Transformer on a diverse dataset of molecules and ansatz types and subsequently fine-tuning it for specific systems, QCML learns transferable mappings between molecular descriptors and PQC parameters, eliminating the need for iterative variational optimization. The pretrained model achieves chemical accuracy in potential energy surfaces, atomic forces, and dipole moments across multiple molecules and ansatzes, and enables efficient AIMD simulations with infrared spectra prediction. This work establishes a scalable and transferable quantum-centric machine learning paradigm, bridging variational quantum algorithms and modern deep learning for next-generation molecular simulation and quantum chemistry applications.
Quantum computers exist today that are capable of performing calculations that challenge the largest classical supercomputers. Now the great challenge is to make use of these devices, or their successors, to perform calculations of independent interest. This thesis focuses on a family of algorithms that aim to accomplish this goal, known as variational quantum algorithms, and the challenges that they face. We frame these challenges in terms of two kinds of resources, the number of operations that we can afford to perform in a single quantum circuit, and the overall number of circuit repetitions required. Before turning to our specific contributions, we provide a review of the electronic structure problem, which serves as a central example for our work. We also provide a self-contained introduction to the field of quantum computing and the notion of a variational quantum algorithm.We begin the main body of the thesis by studying a generalization of the standard unitary coupled cluster ansatz. We present a sparse version of unitary coupled cluster and show that it can accurately represent the ground and excited states of small molecular systems using fewer quantum gates than the full unitary coupled cluster. We then introduce a strategy for representing molecular ground states as linear combinations of parameterized wavefunctions, allowing for a tradeoff between the number of operations required for each circuit and the number of circuit repetitions. We provide circuit primitives that allow for the efficient measurement of the required matrix elements between these wavefunctions. Subsequently, we show how the cost of estimating the energy of a quantum chemical wavefunction on a near-term quantum computer can be dramatically reduced by using a factorization of the two-electron integraltensor. Furthermore, we explain how this measurement strategy helps mitigate against errors during state preparation and measurement. We then present a Monte Carlo version of a classical algorithm for calculating the partition function of two-dimensional lattice models that shows a similar kind of tradeoff between two resources, albeit in a different context. Finally, we show how ideas based on tensor networks can inform the design of quantum circuits for machine learning tasks. We argue that this application is especially tolerant to noise and present numerical data substantiating this argument. We conclude by explaining explicitly how our work addresses the problems of the limited resources available to near-term quantum computers and offering some optimism about the future of the field.
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the potential speedup in Qiskit runtime program, the optimal initial parameters for the variational quantum circuits were obtained after several consecutive iterations, thus resulting in accurate prediction of water's PES matching result obtained from exact diagonalization of the full Hamiltonian.