Quantum theory has been remarkably successful in providing an understanding of physical systems at foundational scales. Solving the Schrödinger equation provides full knowledge of all dynamical quantities of the physical system. However closed form solutions to this equation are only available for a few systems and approximation methods are typically used to find solutions. In this paper we address the problem of solving the time independent Schrödinger equation for the ground state solution of physical systems. We propose using end-to-end deep learning approach in a variational optimization scheme for approximating the ground state energies and wave functions of these systems. A neural network realizes a universal trial wave function and is trained in an unsupervised learning framework by optimizing the expectation value of the Hamiltonian of a physical system. The proposed approach is evaluated on physical systems consisting of a particle in a box with and without a perturbation. We demonstrate that our approach obtains approximations of ground state energies and wave functions that are highly accurate, which makes it a potentially plausible candidate for solving more complex physical systems for which analytical solutions are beyond reach.
Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows exponentially with the number of degrees of freedom. Under general conditions, and using a perturbation approach, we provide a quantum algorithm that produces estimates of a constant number $j$ of different low order eigenvalues. The algorithm relies on a set of trial eigenvectors, whose construction depends on the particular Hamiltonian properties. We illustrate ou…
The Rabi model describes the simplest nontrivial interaction between a few-level system and a bosonic mode, featuring in multiple seemingly unrelated systems of importance to quantum science and technology. While exact expressions for the energies of this model and its few-mode extensions have been obtained, they involve roots of transcendental functions and are thus cumbersome and unintuitive. Utilizing the symmetric generalized rotating wave approximation (S-GRWA), we develop a family of approximations to the energies of the two-mode two-photon Rabi model. The simplest elements of the family…
The DMRG method is very effective at finding ground states of 1D quantum systems in practice, but it is a heuristic method, and there is no known proof for when it works. In this paper we describe an efficient classical algorithm which provably finds a good approximation of the ground state of 1D systems under well defined conditions. More precisely, our algorithm finds a Matrix Product State of bond dimension $D$ whose energy approximates the minimal energy such states can achieve. The running time is exponential in D, and so the algorithm can be considered tractable even for D which is logar…
Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state variables $d$ that is proportional to the number of particles and suffers from the curse of dimensionality. Quantum computers can vanquish this curse. In particular, we study a ground state eigenvalue problem and exhibit a quantum algorithm that achieves relative error $\e$ using a number of qubits $C^\prime d\log \e^{-1}$ with total cost (number of queries plus oth…
We consider quantum spin systems defined on finite sets $V$ equipped with a metric. In typical examples, $V$ is a large, but finite subset of Z^d. For finite range Hamiltonians with uniformly bounded interaction terms and a unique, gapped ground state, we demonstrate a locality property of the corresponding ground state projector. In such systems, this ground state projector can be approximated by the product of observables with quantifiable supports. In fact, given any subset, X, of V the ground state projector can be approximated by the product of two projections, one supported on X and one …
An analytical representation for the potential energy curve for the ground state $X^1Σ^+$ of the hydrogen fluoride molecule (HF) is presented in the frame of the Born-Oppenheimer approximation. The analytical expression for the potential energy curve is based in a two point Padé approximant which correctly reproduces the asymptotic behaviors at small $R\rightarrow 0$ and large $R\rightarrow\infty$ internuclear distances, obtaining not less than 4-5 s.d. when compared with experimental results. The rovibrational spectra of the diatomic molecule HF is calculated by solving the Schrödinger equati…
We prove that approximating the ground energy of the antiferromagnetic XY model on a simple graph at fixed magnetization (given as part of the instance specification) is QMA-complete. To show this, we strengthen a previous result by establishing QMA-completeness for approximating the ground energy of the Bose-Hubbard model on simple graphs. Using a connection between the XY and Bose-Hubbard models that we exploited in previous work, this establishes QMA-completeness of the XY model.
An artificial neural network (ANN) with the restricted Boltzmann machine (RBM) architecture was recently proposed as a versatile variational quantum many-body wave function. In this work we provide physical insights into the performance of this ansatz. We uncover the connection between the structure of RBM and perturbation series, which explains the excellent precision achieved by RBM ansazt in certain simple models, demonstrated in the literature. Based on this relation, we improve the numerical algorithm to achieve better performance of RBM in cases where local minima complicate the converge…
A simple uniform approximation of the logarithmic derivative of the ground state eigenfunction for both the quantum-mechanical anharmonic oscillator and the double-well potential given by $V= m^2 x^2+g x^4$ at arbitrary $g \geq 0$ for $m^2>0$ and $m^2<0$, respectively, is presented. It is shown that if this approximation is taken as unperturbed problem it leads to an extremely fast convergent perturbation theory.
We present a continuous tensor-network construction for the states of quantum fields called cPEPS (continuous projected entangled pair state), which enjoys the same spatial and global symmetries of ground-states of relativistic field theories. We explicitly show how such a state can approximate and eventually converge to the free field theory vacuum and suggest a regularization-independent way of estimating the convergence via a universal term in the fidelity per-site. We also present a detailed bottom-up construction of the cPEPS as the continuum limit of the conventional lattice Projected En…
Tensor network states are for good reasons believed to capture ground states of gapped local Hamiltonians arising in the condensed matter context, states which are in turn expected to satisfy an entanglement area law. However, the computational hardness of contracting projected entangled pair states in two and higher dimensional systems is often seen as a significant obstacle when devising higher-dimensional variants of the density-matrix renormalisation group method. In this work, we show that for those projected entangled pair states that are expected to provide good approximations of such g…
An infinite sequence of potential well functions is considered. A trial wavefunction is used with the Schr$\ddot{\text{o}}$dinger equation to obtain an approximate ground state energy for each potential well function. We obtain an expression that is exactly correct for the harmonic potential, has an intuitively correct form for all of our potential well functions and can be understood to be a partitioning of the ground state energy into two parts, one kinetic and one potential.
A (deterministic) polynomial-time algorithm is proposed for approximating the ground state of (general) one-dimensional gapped Hamiltonians. Let $ε,n,η$ be the energy gap, the system size, and the desired precision, respectively. Neglecting $ε$-dependent subpolynomial (in $n$) and constant factors, the running time of the algorithm is $n^{O(1)}$ for $η=n^{-O(1)}$.
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum circuits and measurements. With unsupervised training, the neural network can generate electronic potential energy curves based on training at certain bond lengths. To demonstrate the power of the proposed new method, we present results of using the quantum-classical hybrid neural network to calculate ground state potential energy curves of simple molecules s…
We introduce a method for analyzing ground state properties of quantum many body systems, based on the characterization of separability and entanglement by single subsystem unitary operations. We apply the method to the study of the ground state structure of several interacting spin-1/2 models, described by Hamiltonians with different degrees of symmetry. We show that the approach based on single qubit unitary operations allows to introduce {\it ``entanglement excitation energies''}, a set of observables that can characterize ground state properties, including the quantification of single-site…
The N-dependence of the non-relativistic bosonic ground state energy is studied for quantum N-body systems with either Coulomb or Newton interactions. The Coulomb systems are "bosonic atoms," with their nucleus fixed, and the Newton systems are "bosonic stars". In either case there exists some third order polynomial in N such that the ratio of the ground state energy to the respective polynomial grows monotonically in N. Some applications of these new monotonicity results are discussed.
Downfolding coupled cluster (CC) techniques have recently been introduced into quantum chemistry as a tool for the dimensionality reduction of the many-body quantum problem. As opposed to earlier formulations in physics and chemistry based on the concept of effective Hamiltonians, the appearance of the downfolded Hamiltonians is a natural consequence of the single-reference exponential parametrization of the wave function. In this paper, we discuss the impact of higher-order terms originating in double commutators. In analogy to previous studies, we consider the case when only one- and two-bod…
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in describing ground state problems. To extend to excited state problems, our group recently demonstrated an approach with good numerical results to calculate low-lying and Rydberg excitation energies of an $N$-electron system from a ground state KS or generalized KS calculations of an $(N-1)$-electron system via its orbital energies. In present work, we explore furt…
Here we present a problem related to the local Hamiltonian problem (identifying whether the ground state energy falls within one of two ranges) which is restricted to being translationally invariant. We prove that for problems with a fixed local dimension and O(\log(N))-body local terms, or local dimension N and 2-body terms, there are instances of the problem which are QMA-complete. We discuss the implications for the computational complexity of finding ground states of these systems, and hence for any classical approximation techniques that one could apply including DMRG, Matrix Product Stat…
We explore the possibility to perform symmetry restoration with the variation after projection technique on a quantum computer followed by additional post-processing. The final goal is to develop configuration interaction techniques based on many-body trial states pre-optimized on a quantum computer. We show how the projection method used for symmetry restoration can prepare optimized states that could then be employed as initial states for quantum or hybrid quantum-classical algorithms. We use the quantum phase estimation and quantum Krylov approaches for the post-processing. The latter metho…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is optimized to obtain the ground state energy. In our work, we investigate the variational Hamiltonian Ansatz (VHA), where the trial state is given by a non-interacting reference state modified by unitary rotations using generators that are part of the Hamiltonian describing the system. The lowest energy is obtained by optimizing the angles of those unitary ro…
By Using the variational Monte Carlo (VMC) method, we calculate the 1sσ_g state energies, the dissociation energies and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field regime between 0 a.u. and 10 a.u. The present calculations are based on using two types of compact and accurate trial wave functions, which are put forward for consideration in calculating energies in the absence of magnetic field. The obtained results are compared with the most recent accurate values. We conclude that the applications of VMC method can be extended…
The sequence of ground state energy density at finite size, e_{L}, provides much more information than usually believed. Having at disposal e_{L} for short lattice sizes, we show how to re-construct an approximate quasi-particle dispersion for any interacting model. The accuracy of this method relies on the best possible quasi-free approximation to the model, consistent with the observed values of the energy e_{L}. We also provide a simple criterion to assess whether such a quasi-free approximation is valid. As a side effect, our method is able to assess whether the nature of the quasi-particl…
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
The finite difference time domain (FDTD) method has been successfully applied to obtain energies and wave functions for two electrons in a quantum dot modeled by a three dimensional harmonic potential. The FDTD method uses the time-dependent Schrödinger equation (TDSE) in imaginary time. The TDSE is numerically solved with an initial random wave function and after enough simulation time, the wave function converges to the ground state wave function. The excited states are determined by using the same procedure for the ground state with additional constraints that the wave function must be orth…
The field of quantum Hamiltonian complexity lies at the intersection of quantum many-body physics and computational complexity theory, with deep implications to both fields. The main object of study is the LocalHamiltonian problem, which is concerned with estimating the ground-state energy of a local Hamiltonian and is complete for the class QMA, a quantum generalization of the class NP. A major challenge in the field is to understand the complexity of the LocalHamiltonian problem in more physically natural parameter regimes. One crucial parameter in understanding the ground space of any Hamil…
