arXiv subjects
Publications and source records attributed to Peter J. Love.
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
We apply the Chapman-Enskog procedure to derive hydrodynamic equations on an arbitrary surface from the Boltzmann equation on the surface.
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. Interestingly, this perspective helps us understand widely used model chemistries in a new light. In this article, the fundamentals of computational complexity will be reviewed and motivated from the vantage point of chemistry. Then recent results from the computational complexity literature regarding common model chemistries including Hartree-Fock and density functional theory are discussed.
We investigate the evolution of entanglement in the Fenna-Matthew-Olson (FMO) complex based on simulations using the scaled hierarchy equation of motion (HEOM) approach. We examine the role of multipartite entanglement in the FMO complex by direct computation of the convex roof optimization for a number of measures, including some that have not been previously evaluated. We also consider the role of monogamy of entanglement in these simulations. We utilize the fact that the monogamy bounds are saturated in the single exciton subspace. This enables us to compute more measures of entanglement exactly and also to validate the evaluation of the convex roof. We then use direct computation of the convex roof to evaluate measures that are not determined by monogamy. This approach provides a more complete account of the entanglement in these systems than has been available to date. Our results support the hypothesis that multipartite entanglement is maximum primary along the two distinct electronic energy transfer pathways.
We show that finding the lowest eigenvalue of a 3-local symmetric stochastic matrix is QMA-complete. We also show that finding the highest energy of a stoquastic Hamiltonian is QMA-complete and that adiabatic quantum computation using certain excited states of a stoquastic Hamiltonian is universal. We also show that adiabatic evolution in the ground state of a stochastic frustration free Hamiltonian is universal. Our results give a new QMA-complete problem arising in the classical setting of Markov chains, and new adiabatically universal Hamiltonians that arise in many physical systems.
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 FHP model created by Frisch, Hasslacher and Pomeau, and independently by Wolfram, and modified by Boghosian, Love, and Meyer. We define a hydrodynamic lattice gas model on an arbitrary triangulation, whose flat space limit is the FHP model. Rules that change the geometry are constructed using the Pachner moves, which alter the triangulation but not the topology. We present results on the growth of the number of triangles as a function of time. Simulations show that the number of triangles lattice grows with time as the cube root of the number of time steps, in agreement a mean field prediction. We also present preliminary results on the distribution of curvature over a typical triangulation for these simulations.
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and inter-electronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born-Oppenheimer approximation, but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wavefunction is propagated on a grid with appropriately short timesteps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with one hundred qubits.
The work presented here extends upon the best known universal quantum circuit, the Quantum Shannon Decomposition proposed in [Vivek V. Shende, Stephen S. Bullock and Igor Markov, Synthesis of Quantum Logic Circuits, IEEE Trans. Comput.-Aided Des. Integr. Circuits Syst. 25 (6): 1000-1010 (2006)]. We obtain the basis of the circuit's design in a pair of Cartan decompositions. This insight gives a simple constructive algorithm for obtaining the Quantum Shannon Decomposition of a given unitary matrix in terms of the corresponding Cartan involutions.
It has been established that local lattice spin Hamiltonians can be used for universal adiabatic quantum computation. However, the 2-local model Hamiltonians used in these proofs are general and hence do not limit the types of interactions required between spins. To address this concern, the present paper provides two simple model Hamiltonians that are of practical interest to experimentalists working towards the realization of a universal adiabatic quantum computer. The model Hamiltonians presented are the simplest known QMA-complete 2-local Hamiltonians. The 2-local Ising model with 1-local transverse field which has been realized using an array of technologies, is perhaps the simplest quantum spin model but is unlikely to be universal for adiabatic quantum computation. We demonstrate that this model can be rendered universal and QMA-complete by adding a tunable 2-local transverse XX coupling. We also show the universality and QMA-completeness of spin models with only 1-local Z and X fields and 2-local ZX interactions.
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 superohmic, while the latter can only provide a prefactor enhancement. We apply our method to the case of adiabatic Grover search and show that performance better than classical is possible with a superohmic environment, with no a priori knowledge of the energy spectrum.
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. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.
We define a set of $2^{n-1}-1$ entanglement monotones for $n$ qubits and give a single measure of entanglement in terms of these. This measure is zero except on globally entangled (fully inseparable) states. This measure is compared to the Meyer-Wallach measure for two, three, and four qubits. We determine the four-qubit state, symmetric under exchange of qubit labels, which maximizes this measure. It is also shown how the elementary monotones may be computed as a function of observable quantities. We compute the magnitude of our measure for the ground state of the four-qubit superconducting experimental system investigated in [M. Grajcar et al., Phys. Rev. Lett._96_, 047006 (2006)], and thus confirm the presence of global entanglement in the ground state.
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. The results are found to be in excellent agreement with the quantum-mechanical predictions.
We review and analyze the hybrid quantum-classical NMR computing methodology referred to as Type-II quantum computing. We show that all such algorithms considered so far within this paradigm are equivalent to some classical lattice-Boltzmann scheme. We derive a sufficient and necessary constraint on the unitary operator representing the quantum mechanical part of the computation which ensures that the model reproduces the Boltzmann approximation of a lattice-gas model satisfying semi-detailed balance. Models which do not satisfy this constraint represent new lattice-Boltzmann schemes which cannot be formulated as the average over some underlying lattice gas. We close the paper with some discussion of the strengths, weaknesses and possible future direction of Type-II quantum computing.
We describe a model for the interaction of the internal (spin) degree of freedom of a quantum lattice-gas particle with an environmental bath. We impose the constraints that the particle-bath interaction be fixed, while the state of the bath is random, and that the effect of the particle-bath interaction be parity invariant. The condition of parity invariance defines a subgroup of the unitary group of actions on the spin degree of freedom and the bath. We derive a general constraint on the Lie algebra of the unitary group which defines this subgroup, and hence guarantees parity invariance of the particle-bath interaction. We show that generalizing the quantum lattice gas in this way produces a model having both classical and quantum discrete random walks as different limits. We present preliminary simulation results illustrating the intermediate behavior in the presence of weak quantum noise.
We present numerical results obtained using a lattice-gas model with dynamical geometry defined by Hasslacher and Meyer (Int. J. Mod. Phys. C. 9 1597 (1998)). 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. The average size of the lattice exhibits power law growth with exponent 1/2 at late times. The deviation of the macroscopic behaviour from reproducibility for particular initial conditions (``rogue states'') is investigated as a function of system size. The number of such ``rogue states'' is observed to decrease with increasing system size. Two mean-field analyses of the macroscopic behaviour are also presented.
In this work we introduce a completely general Chapman Enskog procedure in which we divide the local distribution into an isotropic distribution with anisotropic corrections. We obtain a recursion relation on all integrals of the distribution function required in the derivation of the moment equations. We obtain the hydrodynamic equations in terms only of the first few moments of the isotropic part of an arbitrary local distribution function. The incompressible limit of the equations is completely independent of the form of the isotropic part of the distribution, whereas the energy equation in the compressible case contains an additional contribution to the heat flux. This additional term was also found by Boghosian and by Potiguar and Costa in the derivation of the Navier Stokes equations for Tsallis thermostatistics, and is the only additional term allowed by the Curie principle.
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.