Computational Difficulty of Computing the Density of States

We study the computational difficulty of computing the ground state degeneracy and the density of states for local Hamiltonians. We show that the difficulty of both problems is exactly captured by a class which we call #BQP, which is the counting version of the quantum complexity class QMA. We show that #BQP is not harder than its classical counting counterpart #P, which in turn implies that computing the ground state degeneracy or the density of states for classical Hamiltonians is just as hard as it is for quantum Hamiltonians.Comment: v2: Accepted version. 9 pages, 1 figur

A finite element method with mesh adaptivity for computing vortex states in fast-rotating Bose-Einstein condensates

Numerical computations of stationary states of fast-rotating Bose-Einstein condensates require high spatial resolution due to the presence of a large number of quantized vortices. In this paper we propose a low-order finite element method with mesh adaptivity by metric control, as an alternative approach to the commonly used high order (finite difference or spectral) approximation methods. The mesh adaptivity is used with two different numerical algorithms to compute stationary vortex states: an imaginary time propagation method and a Sobolev gradient descent method. We first address the basic issue of the choice of the variable used to compute new metrics for the mesh adaptivity and show that simultaneously refinement using the real and imaginary part of the solution is successful. Mesh refinement using only the modulus of the solution as adaptivity variable fails for complicated test cases. Then we suggest an optimized algorithm for adapting the mesh during the evolution of the solution towards the equilibrium state. Considerable computational time saving is obtained compared to uniform mesh computations. The new method is applied to compute difficult cases relevant for physical experiments (large nonlinear interaction constant and high rotation rates).Comment: to appear in J. Computational Physic

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. 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.Comment: 14 pages, 2 figures, 1 table. Comments welcom

The Quantum PCP Conjecture

The classical PCP theorem is arguably the most important achievement of classical complexity theory in the past quarter century. In recent years, researchers in quantum computational complexity have tried to identify approaches and develop tools that address the question: does a quantum version of the PCP theorem hold? The story of this study starts with classical complexity and takes unexpected turns providing fascinating vistas on the foundations of quantum mechanics, the global nature of entanglement and its topological properties, quantum error correction, information theory, and much more; it raises questions that touch upon some of the most fundamental issues at the heart of our understanding of quantum mechanics. At this point, the jury is still out as to whether or not such a theorem holds. This survey aims to provide a snapshot of the status in this ongoing story, tailored to a general theory-of-CS audience.Comment: 45 pages, 4 figures, an enhanced version of the SIGACT guest column from Volume 44 Issue 2, June 201

A spectral scheme for Kohn-Sham density functional theory of clusters

Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.Comment: Manuscript submitted (with revisions) to Journal of Computational Physic

Statistical Mechanical Formulation and Simulation of Prime Factorization of Integers

We propose a new formulation of the problem of prime factorization of integers. With replica exchange Monte Carlo simulation, the behavior which is seemed to indicate exponential computational hardness is observed. But this formulation is expected to give a new insight into the computational complexity of this problem from a statistical mechanical point of view.Comment: 5 pages, 5figures, Proceedings of 4th YSM-SPIP (Sendai, 14-16 December 2012