The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the representation of energy eigenstates of systems with $N$ strongly correlated electrons requires a number of determinants that scales exponentially with $N$. On classical processors, this restricts simulations to systems where $N$ is small. Here, we show that quantum computers can efficiently simulate strongly correlated molecular systems by directly encoding the dominant entanglement structure in the form of spin-coupled initial states. This avoids resorting to expensive classical or quantum state preparation heuristics and instead exploits symmetries in the wavefunction. We provide quantum circuits for deterministic preparation of a family of spin eigenfunctions with ${N \choose N/2}$ Slater determinants with depth $\mathcal{O}(N)$ and $\mathcal{O}(N^2)$ local gates. Their use as highly entangled initial states in quantum algorithms reduces the total runtime of quantum phase estimation and related fault-tolerant methods by orders of magnitude. Furthermore, we assess the application of spin-coupled wavefunctions as initial states for several heuristic quantum algorithms, namely the variational quantum eigensolver, adiabatic state preparation, and different versions of quantum subspace diagonalization (QSD) including QSD based on real-time-evolved states. We also propose a novel QSD algorithm that exploits states obtained through adaptive quantum eigensolvers. For all algorithms, we demonstrate that using spin-coupled initial states drastically reduces the quantum resources required to simulate strongly correlated ground and excited states. Our work provides a crucial component for enabling scalable quantum simulation of classically challenging electronic systems.
Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the energy can be expressed as a functional of the two-electron reduced density matrix (2-RDM) where the 2-RDM is a unique functional of the unencoded $N$-qubit-particle wave function. Contrasts are made with current hardware-efficient methods. An application to computing the ground-state ene…
We construct quantum error-correcting codes that embed a finite-dimensional code space in the infinite-dimensional Hilbert state space of rotational states of a rigid body. These codes, which protect against both drift in the body's orientation and small changes in its angular momentum, may be well suited for robust storage and coherent processing of quantum information using rotational states of a polyatomic molecule. Extensions of such codes to rigid bodies with a symmetry axis are compatible with rotational states of diatomic molecules, as well as nuclear states of molecules and atoms. We a…
Quantum computing is a unique computational approach that promises tremendous performance that cannot be achieved by classical computers, although several problems must be resolved to realize a practical quantum computing system for easy use. Here, we propose a new system and theory for quantum computing that employs single molecule confinement between electrodes. The striking features of this system are (i) an individual molecule that exhibits quantum tunneling can be regarded as a sequence of quantum gates, (ii) the quantum tunneling can be encoded onto an array of quantum bits and observed …
It is proposed to map the quantum information qubit not to individual spin 1/2 states, but to the collective spin states being eigenfunctions of the Hamiltonian including spin-spin interactions, which may be not small. Such an approach allows to introduce more stable calculation basis for quantum computer based on the solid state NMR systems.
We present a qutrit quantum computer design using trapped ions in the presence of a magnetic field gradient. The magnetic field gradient induces a "spin-spin" type coupling, similar to the J-coupling observed in molecules, between the qutrits which allows conditional quantum logic to take place. We describe in some detail, how one can execute specific one and two qutrit quantum gates, required for universal qutrit quantum computing.
Quantum computers are expected to be considerably more efficient than classical computers for the execution of some specific tasks. The difficulty in the practical implementation of thoose computers is to build a microscopic quantum system that can be controlled at a larger mesoscopic scale. Here I show that vertical lines of donor atoms embedded in an appropriate Zinc Oxide semiconductor structure can constitute artificial molecules that are as many copy of the same quantum computer. In this scalable architecture, each unit of information is encoded onto the electronic spin of a donor. Contra…
We propose a scheme for the construction of charge and spin linear-response functions of an interacting electronic system via quantum phase estimation and statistical sampling on a quantum computer. By using the unitary decomposition of electronic operators for avoiding the difficulty due to their non-unitarity, we provide the circuits equipped with ancillae for probabilistic preparation of qubit states on which the necessary non-unitary operators have acted. We perform simulations of such construction of the response functions for C2 and N2 molecules by comparing with the accurate ones based …
In this article we describe a technique to transfer data from classical domain to quantum domain. We consider a set of $N (=2^n)$ classical data in the form of a column matrix and prepare a $n$-qubit quantum state, whose components correspond to the $N$ classical data. To prepare this $n$-qubit quantum vector we use Schmidt decomposition and singular value decomposition techniques respectively and construct the corresponding family of quantum circuits. To strengthen our argument we also give specific examples by considering a set of 4 and 16 classical data and constructing the corresponding 2 …
Fault-tolerant quantum error correction (QEC) is crucial for unlocking the true power of quantum computers. QEC codes use multiple physical qubits to encode a logical qubit, which is protected against errors at the physical qubit level. Here we use a trapped ion system to experimentally prepare $m$-qubit GHZ states and sample the measurement results to construct $m\times m$ logical states of the $[[m^2,1,m]]$ Shor code, up to $m=7$. The synthetic logical fidelity shows how deeper encoding can compensate for additional gate errors in state preparation for larger logical states. However, the opt…
We propose a method for implementation of a quantum computer using artificial molecules. The artificial molecule consists of two coupled quantum dots stacked along z direction and one single electron. One-qubit and two-qubit gates are constructed by one molecule and two coupled molecules, respectively.The ground state and the first excited state of the molecule are used to encode the |0> and |1> states of a qubit. The qubit is manipulated by a resonant electromagnetic wave that is applied directly to the qubit through a microstrip line. The coupling between two qubits in a quantum controlled N…
We discuss a method for scaling a neutral atom Rydberg gate quantum processor to a large number of qubits. Limits are derived showing that the number of qubits that can be directly connected by entangling gates with errors at the $10^{-3}$ level using long range Rydberg interactions between sites in an optical lattice, without mechanical motion or swap chains, is about 500 in two dimensions and 7500 in three dimensions. A scaling factor of 60 at a smaller number of sites can be obtained using collective register encoding in the hyperfine ground states of the rare earth atom Holmium. We present…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark algorithms for calculating the electronic structure and energy surfaces of molecules of relevance to prebiotic chemistry, beginning with water and hydrogen cyanide, and to run them on the available simulated and physical quantum hardware. The numerical calculations of the algorithms for small quantum processors allow us to design more efficient protocols to be run in…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the phase-estimation algorithm. In both cases, the complexity of the problem increases for basis sets where either the Hamiltonian is not sparse, or it is sparse, but many orbitals are required to accurately describe the molecule of interest. In this work, we explore the possibility of mapping the molecular problem onto a sparse Hubbard-like Hamiltonian, which allows a Green's…
The use of advanced quantum neuron models for pattern recognition applications requires fault tolerance. Therefore, it is not yet possible to test such models on a large scale in currently available quantum processors. As an alternative, we propose a quantum perceptron (QP) model that uses a reduced number of multi-qubit gates and is therefore less susceptible to quantum errors in current actual quantum computers with limited tolerance. The proposed quantum algorithm is superior to its classical counterpart, although since it does not take full advantage of quantum entanglement, it provides a …
We propose a novel physical realization of a quantum computer. The qubits are electric dipole moments of ultracold diatomic molecules, oriented along or against an external electric field. Individual molecules are held in a 1-D trap array, with an electric field gradient allowing spectroscopic addressing of each site. Bits are coupled via the electric dipole-dipole interaction. Using technologies similar to those already demonstrated, this design can plausibly lead to a quantum computer with $\gtrsim 10^4$ qubits, which can perform $\sim 10^5$ CNOT gates in the anticipated decoherence time of …
Error-corrected phase estimation averaged over variable grids on a trapped-ion quantum computer: hyperacuity spectra of a CO molecule adsorbed onto $χ$-Fe$_5$C$_2$
In this paper we discuss the Morse potential on a quantum computer. The Morse potential is useful to describe diatomic molecules and has a finite number of bound states which can be measured through spectroscopy. It is also a example of an exactly soluble potential using supersymmetric quantum mechanics. Using the the supersymmetric quantum mechanics formalism one can derive a heirachy of Hamiltonians such that the ground state of the next rung on the heirarchy yeids the first excited state of the hamiltonian below it. Using this method one can determine all the states of the Morse potential b…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method with Single and Double excitations (UCCSD) on a quantum computer simulator. We have used the Variational Quantum Eigensolver (VQE) algorithm to extract the ground state energies of these molecules. This energy data represents the expected ground state energy that a quantum computer will produce for the given molecules, on the STO-3G basis. Since there is a lot…
Implementing a qubit quantum computer in continuous-variable systems conventionally requires the engineering of specific interactions according to the encoding basis states. In this work, we present a unified formalism to conduct universal quantum computation with a fixed set of operations but arbitrary encoding. By storing a qubit in the parity of two or four qumodes, all computing processes can be implemented by basis state preparations, continuous-variable exponential-swap operations, and swap-tests. Our formalism inherits the advantages that the quantum information is decoupled from collec…
We present a systematic approach to implementation of basic quantum logic gates operating on polar molecules in pendular states as qubits for a quantum computer. A static electric field prevents quenching of the dipole moments by rotation, thereby creating the pendular states; also, the field gradient enables distinguishing among qubit sites. Multi-Target Optimal Control Theory (MTOCT) is used as a means of optimizing the initial-to-target transition probability via a laser field. We give detailed calculations for the SrO molecule, a favorite candidate for proposed quantum computers. Our simul…
We find theoretical results on energy eigenvalues and corresponding supersymmetric Hamiltonians reflect contradictory behavior for negative values of A. furthermore the resulting supersymmetric partners potentials can be model scattering states instead of bound states, However following the literature ( Flu 1979);J and A (J. Physics A 2020), we suggest a correct form of super potential , which remains valid for both positive and negative values of constants. A from this in complex space also the eigenvalues remain invariant without discussion of T-symmetry as the previous discussion appears in…
Variational quantum algorithms (VQA) are considered as some of the most promising methods to determine the properties of complex strongly correlated quantum many-body systems, especially from the perspective of devices available in the near term. In this context, the development of efficient quantum circuit ansatze to encode a many-body wavefunction is one of the keys for the success of a VQA. Great efforts have been invested to study the potential of current quantum devices to encode the eigenstates of fermionic systems, but little is known about the encoding of bosonic systems. In this work,…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure, simulating strongly-interacting electron systems, and modeling aspects of material function. While substantial theoretical advances have been made in mapping these problems to quantum algorithms, there remains a large gap between the resource requirements for solving such problems and the capabilities of currently available quantum hardware. Bridging this gap …
Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy Intermediate Scale Quantum (NISQ) era of quantum computing, however, quantum resources are limited and thus quantum algorithms utilizing such resources efficiently are highly coveted. We present a resource-efficient quantum algorithm for bosonic ground and excited state computations using the Variational Quantum Eigensolver algorithm with the Unitary Coupled Cluster…
Quantum computers potentially have an exponential advantage over classical computers for the quantum simulation of many-fermion quantum systems. Nonetheless, fermions are more expensive to simulate than bosons due to the fermionic encoding -- a mapping by which the qubits are encoded with fermion statistics. Here we generalize the contracted quantum eigensolver (CQE) to avoid fermionic encoding of the wave function. In contrast to the variational quantum eigensolver, the CQE solves for a many-fermion stationary state by minimizing the contraction (projection) of the Schrödinger equation onto t…
We propose a quantum computer architecture which is robust against decoherence and scalable. As a qubit, we adopt rotational states of a nonpolar ionic molecule trapped in an ion-trap. It is revealed that the rotational-state qubits are much more immune to decoherence than the conventional electronic-state qubits of atomic ions. A complete method set for state preparation, single-qubit gate, controlled-NOT gate, and qubit-readout suitable for the rotational-state qubits is provided. Since the ionic molecules can be transported in an array of ion traps, the rotational-state qubits are expected …
Quantum computers can outperform classical computers in certain tasks. However, there are still many challenges to the current quantum computers such as decoherence and fault tolerance, and other drawbacks such as portability and accessibility. In this study, we circumvent these issues by realizing an analog quantum emulation device (AQED) where each qubit state is represented by a unique analog signal. It is possible to do this because previously it was shown that Hermitian operations on a Hilbert space are not unique to quantum systems and can also be applied to a basis of complex signals th…
We study a simple-harmonic-oscillator quantum computer solving oracle decision problems. We show that such computers can perform better by using nonorthogonal Gaussian wave functions rather than orthogonal top-hat wave functions as input to the information encoding process. Using the Deutsch-Jozsa problem as an example, we demonstrate that Gaussian modulation with optimized width parameter results in a lower error rate than for the top-hat encoding. We conclude that Gaussian modulation can allow for an improved trade-off between encoding, processing and measurement of the information.
Quantum computers are reaching one crucial milestone after another. Motivated by their progress in quantum chemistry, we have performed an extensive series of simulations of quantum-computer runs that were aimed at inspecting best-practice aspects of these calculations. In order to compare the performance of different set-ups, the ground-state energy of hydrogen molecule has been chosen as a benchmark for which the exact solution exists in literature. Applying variational quantum eigensolver (VQE) to a qubit Hamiltonian obtained by the Bravyi-Kitaev transformation we have analyzed the impact o…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One frequently mentioned application is Feynman's original proposal of simulating quantum systems, and in particular the electronic structure of molecules and materials. In this paper, we analyze the computational requirements for one of the standard algorithms to perform quantum chemistry on a quantum computer. We focus on the quantum resources required to find …
