Quantum annealing (QA) has been proposed as a quantum enhanced optimization heuristic exploiting tunneling. Here, we demonstrate how finite range tunneling can provide considerable computational advantage. For a crafted problem designed to have tall and narrow energy barriers separating local minima, the D-Wave 2X quantum annealer achieves significant runtime advantages relative to Simulated An...

We consider the problem of improving the efficiency of randomized Fourier feature maps to accelerate training and testing speed of kernel methods on large datasets. These approximate feature maps arise as Monte Carlo approximations to integral representations of shiftinvariant kernel functions (e.g., Gaussian kernel). In this paper, we propose to use QuasiMonte Carlo (QMC) approximations instea...

Quantum Monte Carlo (QMC) method is a powerful computational tool for finding accurate approximation solutions of the quantum many body stationary Schrödinger equations for atoms, molecules, solids and a variety of model systems. Using Variational Monte Carlo method we have calculated the ground state energy of the Boron atom. Our calculations are based on using a modified five parameters trial...

A manager-worker-based parallelization algorithm for Quantum Monte Carlo (QMC-MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager-worker algorithm performs automatic load balancing, allowing it to perform near the theoretical maximal speed even on heterogeneous parallel computers. Furthermore, the new algorithm performs as wel...

Fermi liquid theory is the basic paradigm within which we understand the normal behavior of interacting electron systems, but quantitative values for the parameters that occur in this theory are currently unknown in many important cases. One such case is the two-dimensional homogeneous electron gas (2D HEG), which is realized in a wide variety of semiconductor devices. We have used quantum Mont...

Weak noncovalent interactions such as van der Waals and hydrogen bonding are ubiquitous in nature, yet their accurate description with electronic structure theories is challenging. Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Hartree-Fock, second-order Møller-Plesset perturbation theory, coupled cluster, density func...

We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation LDA and the dynamical mean-field theory DMFT . We benchmark the solver in the two-band Hubbard model within DMFT against quantum Monte Carlo QMC and numerical renormalization-group NRG results. We...

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational fle...

Quantum Monte Carlo ~QMC! techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave function with a determinant of local-density approximation ~LDA! orbitals. The QMC density matrix evaluated in a basis of LDA orbitals is strongly diagonally domi...

The accurate description of phonons in a solid is one the central research topics field condensed matter physics and materials science. Here, authors report successful application $a\phantom{\rule{0}{0ex}}b$ $i\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}o$ quantum Monte Carlo (QMC) framework to phonon dispersion calculat...