Efficient Quantum Algorithms for State Measurement and Linear Algebra Applications

We present an algorithm for measurement of $k$-local operators in a quantum state, which scales logarithmically both in the system size and the output accuracy. The key ingredients of the algorithm are a digital representation of the quantum state, and a decomposition of the measurement operator in a basis of operators with known discrete spectra. We then show how this algorithm can be combined with (a) Hamiltonian evolution to make quantum simulations efficient, (b) the Newton-Raphson method based solution of matrix inverse to efficiently solve linear simultaneous equations, and (c) Chebyshev expansion of matrix exponentials to efficiently evaluate thermal expectation values. The general strategy may be useful in solving many other linear algebra problems efficiently.Comment: 17 pages, 3 figures (v2) Sections reorganised, several clarifications added, results unchange

Calculation of Densities of States and Spectral Functions by Chebyshev Recursion and Maximum Entropy

We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy resolution without significant roundoff error, machine precision or numerical instability limitations. If controlled statistical or systematic errors are acceptable, cpu and memory requirements scale linearly in the number of states. The inference of spectral properties from moments is much better conditioned for Chebyshev moments than for power moments. We adapt concepts from the kernel polynomial approximation, a linear Chebyshev approximation with optimized Gibbs damping, to control the accuracy of Fourier integrals of positive non-analytic functions. We compare the performance of kernel polynomial and maximum entropy algorithms for an electronic structure example.Comment: 8 pages RevTex, 3 postscript figure

Preconditioners for state constrained optimal control problems\ud with Moreau-Yosida penalty function tube

Optimal control problems with partial differential equations play an important role in many applications. The inclusion of bound constraints for the state poses a significant challenge for optimization methods. Our focus here is on the incorporation of the constraints via the Moreau-Yosida regularization technique. This method has been studied recently and has proven to be advantageous compared to other approaches. In this paper we develop preconditioners for the efficient solution of the Newton steps associated with the fast solution of the Moreau-Yosida regularized problem. Numerical results illustrate the competitiveness of this approach. \ud \ud Copyright c 2000 John Wiley & Sons, Ltd

Parallel eigensolvers in plane-wave Density Functional Theory

We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the tens of thousands of processors, outperforming block conjugate gradient algorithms for large computations