A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz.

Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilize even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning of the molecular Hamiltonian into two parts: one that is and can be solved classically, supplemented by a component that yields quantum corrections obtained via a Variational Quantum Eigensolver (VQE) routine.

Variational Quantum Eigensolvers for Sparse Hamiltonians.

Hybrid quantum-classical variational algorithms such as the variational quantum eigensolver (VQE) and the quantum approximate optimization algorithm (QAOA) are promising applications for noisy, intermediate-scale quantum computers. Both VQE and QAOA variationally extremize the expectation value of a Hamiltonian. All work to date on VQE and QAOA has been limited to Pauli representations of Hamiltonians.

Variational Quantum Chemistry Programs in JaqalPaq.

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules.

Light-Front Field Theory on Current Quantum Computers.

We present a quantum algorithm for simulation of quantum field theory in the light-front formulation and demonstrate how existing quantum devices can be used to study the structure of bound states in relativistic nuclear physics. Specifically, we apply the Variational Quantum Eigensolver algorithm to find the ground state of the light-front Hamiltonian obtained within the Basis Light-Front Quantization (BLFQ) framework. The BLFQ formulation of quantum field theory allows one to readily import techniques developed for digital quantum simulation of quantum chemistry.

Contextuality Test of the Nonclassicality of Variational Quantum Eigensolvers.

Contextuality is an indicator of nonclassicality, and a resource for various quantum procedures. In this Letter, we use contextuality to evaluate the variational quantum eigensolver (VQE), one of the most promising tools for near-term quantum simulation. We present an efficiently computable test to determine whether or not the objective function for a VQE procedure is contextual.

A Comparison of the Bravyi-Kitaev and Jordan-Wigner Transformations for the Quantum Simulation of Quantum Chemistry.

The ability to perform classically intractable electronic structure calculations is often cited as one of the principal applications of quantum computing. A great deal of theoretical algorithmic development has been performed in support of this goal. Most techniques require a scheme for mapping electronic states and operations to states of and operations upon qubits.

Exploiting Locality in Quantum Computation for Quantum Chemistry.

Accurate prediction of chemical and material properties from first-principles quantum chemistry is a challenging task on traditional computers. Recent developments in quantum computation offer a route toward highly accurate solutions with polynomial cost; however, this solution still carries a large overhead. In this Perspective, we aim to bring together known results about the locality of physical interactions from quantum chemistry with ideas from quantum computation.

Adiabatic quantum simulation of quantum chemistry.

We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we obtain precision requirements on the coupling strengths and a number of ancilla qubits that scale polynomially in the problem size.

A variational eigenvalue solver on a photonic quantum processor.

Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the physical dimension grows exponentially, finding the eigenvalues of certain operators is one such intractable problem and remains a fundamental challenge. The quantum phase estimation algorithm efficiently finds the eigenvalue of a given eigenvector but requires fully coherent evolution.

The Bravyi-Kitaev transformation for quantum computation of electronic structure.

Quantum simulation is an important application of future quantum computers with applications in quantum chemistry, condensed matter, and beyond. Quantum simulation of fermionic systems presents a specific challenge. The Jordan-Wigner transformation allows for representation of a fermionic operator by O(n) qubit operations.

Computational complexity in electronic structure.

In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere shortcomings of the algorithm designers and programmers but could stem from the inherent difficulty of simulating quantum systems. Extensions of computer science and information processing exploiting quantum mechanics has led to new ways of understanding the ultimate limitations of computational power.

Multipartite quantum entanglement evolution in photosynthetic complexes.

We investigate the evolution of entanglement in the Fenna-Matthew-Olson (FMO) complex based on simulations using the scaled hierarchical equations of motion approach. We examine the role of entanglement in the FMO complex by direct computation of the convex roof. We use monogamy to give a lower bound for entanglement and obtain an upper bound from the evaluation of the convex roof.

From the Boltzmann equation to fluid mechanics on a manifold.

We apply the Chapman-Enskog procedure to derive hydrodynamic equations on an arbitrary surface from the Boltzmann equation on the surface.

Lattice gas simulations of dynamical geometry in two dimensions.

We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one dimension. We expand upon a variation of the two-dimensional flat space Frisch-Hasslacher-Pomeau (FHP) model created by Frisch [Phys.

Polynomial-time quantum algorithm for the simulation of chemical dynamics.

The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time.

Thermally assisted adiabatic quantum computation.

We study the effect of a thermal environment on adiabatic quantum computation using the Bloch-Redfield formalism. We show that in certain cases the environment can enhance the performance in two different ways: (i) by introducing a time scale for thermal mixing near the anticrossing that is smaller than the adiabatic time scale, and (ii) by relaxation after the anticrossing. The former can enhance the scaling of computation when the environment is super-Ohmic, while the latter can only provide a prefactor enhancement.

Four-qubit device with mixed couplings.

We present the first experimental results on a device with more than two superconducting qubits. The circuit consists of four three-junction flux qubits, with simultaneous ferro- and antiferromagnetic coupling implemented using shared Josephson junctions. Its response, which is dominated by the ground state, is characterized using low-frequency impedance measurement with a superconducting tank circuit coupled to the qubits.

Three-dimensional hydrodynamic lattice-gas simulations of ternary amphiphilic fluids under shear flow.

We describe the implementation of shear flow in a three-dimensional lattice-gas model for amphiphilic fluids. We investigate the effect of shear on the morphology of the bicontinuous ternary microemulsion phase, and in particular its effect on the formation and stability of a lamellar phase. Metastable lamellar phases were observed for both 32(3) and 64(3) systems subjected to shear, and the stability of preformed lamellar phases under shear flow established for both 64(3) and 128(3) systems.

Towards the simplest hydrodynamic lattice-gas model.

It has been known since 1986 that it is possible to construct simple lattice-gas cellular automata whose hydrodynamics are governed by the Navier-Stokes equations in two dimensions. The simplest such model heretofore known has six bits of state per site on a triangular lattice. In this work, we demonstrate that it is possible to construct a model with only five bits of state per site on a Kagome lattice.

A particulate basis for a lattice-gas model of amphiphilic fluids.

We show that the flux-field expansion derived by Boghosian & Coveney for the Rothman-Keller immiscible fluid model can be derived in a simpler and more general way in terms of the completely symmetric tensor kernels introduced by those authors. Using this generalized flux-field expansion we show that the more complex amphiphilic model of Boghosian, Coveney & Emerton can also be derived from an underlying model of particle interactions. The consequences of this derivation are discussed in the context of previous equilibrium Ising-like lattice models and other non-equilibrium mesoscale models.

Simulated quantum computation of molecular energies.

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm.

Lattice gas simulations of dynamical geometry in one dimension.

We present numerical results obtained using a lattice gas model with dynamical geometry. The (irreversible) macroscopic behaviour of the geometry (size) of the lattice is discussed in terms of a simple scaling theory and obtained numerically. The emergence of irreversible behaviour from the reversible microscopic lattice gas rules is discussed in terms of the constraint that the macroscopic evolution be reproducible.

Galilean-invariant lattice-Boltzmann models with H theorem.

We demonstrate that the requirement of Galilean invariance determines the choice of H function for a wide class of entropic lattice-Boltzmann models for the incompressible Navier-Stokes equations. The required H function has the form of the Burg entropy for D=2, and of a Tsallis entropy with q=1-(2/D) for D>2, where D is the number of spatial dimensions. We use this observation to construct a fully explicit, unconditionally stable, Galilean-invariant, lattice-Boltzmann model for the incompressible Navier-Stokes equations, for which attainable Reynolds number is limited only by grid resolution.