arXiv subjects

Adam Holmes

Publications and source records attributed to Adam Holmes.

22 records · Page 2Linked to original sources

arXiv2017

Optimized Surface Code Communication in Superconducting Quantum Computers

Quantum computing (QC) is at the cusp of a revolution. Machines with 100 quantum bits (qubits) are anticipated to be operational by 2020 [googlemachine,gambetta2015building], and several-hundred-qubit machines are around the corner. Machines of this scale have the capacity to demonstrate quantum supremacy, the tipping point where QC is faster than the fastest classical alternative for a particular problem. Because error correction techniques will be central to QC and will be the most expensive component of quantum computation, choosing the lowest-overhead error correction scheme is critical to overall QC success. This paper evaluates two established quantum error correction codes---planar and double-defect surface codes---using a set of compilation, scheduling and network simulation tools. In considering scalable methods for optimizing both codes, we do so in the context of a full microarchitectural and compiler analysis. Contrary to previous predictions, we find that the simpler planar codes are sometimes more favorable for implementation on superconducting quantum computers, especially under conditions of high communication congestion.

quant-ph↗

arXiv2017

Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet perturbation theory, in order to completely eliminate the severe memory bottleneck of the original method. The proposed algorithm has several attractive features. First, there is no sign problem that plagues several quantum Monte Carlo methods. Second, instead of using Metropolis-Hastings sampling, we use the Alias method to directly sample determinants from the reference wavefunction, thus avoiding correlations between consecutive samples. Third, in addition to removing the memory bottleneck, semistochastic HCI (SHCI) is faster than the deterministic variant for many systems if a stochastic error of 0.1 mHa is acceptable. Fourth, within the SHCI algorithm one can trade memory for a modest increase in computer time. Fifth, the perturbative calculation is embarrassingly parallel. The SHCI algorithm extends the range of applicability of the original algorithm, allowing us to calculate the correlation energy of very large active spaces. We demonstrate this by performing calculations on several first row dimers including F2 with an active space of (14e, 108o), Mn-Salen cluster with an active space of (28e, 22o), and Cr2 dimer with up to a quadruple-zeta basis set with an active space of (12e, 190o). For these systems we were able to obtain better than 1 mHa accuracy with a wall time of merely 55 seconds, 37 seconds, and 56 minutes on 1, 1, and 4 nodes, respectively.

physics.chem-ph↗

arXiv2016

Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling

We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the tradeoff between speed and accuracy, one which controls the selection of determinants to add to a variational wavefunction, and one which controls the the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly-correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few minutes on a single core. These systems have full variational spaces of 3x10^14 and 2x10^22 determinants respectively.

physics.chem-ph↗

arXiv2015

Efficient heat-bath sampling in Fock space

We introduce an algorithm for sampling many-body quantum states in Fock space. The algorithm efficiently samples states with probability approximately proportional to an arbitrary function of the second-quantized Hamiltonian matrix element connecting the sampled state to the current state. We apply the new sampling algorithm to the recently-developed Semistochastic Full Configuration Interaction Quantum Monte Carlo method (S-FCIQMC), a semistochastic implementation of the power method for projecting out the ground state energy in a basis of Slater determinants. The heat-bath sampling requires modest additional computational time and memory compared to uniform sampling but results in newly-spawned weights that are approximately of the same magnitude, thereby greatly improving the efficiency of projection. A comparison in efficiency between uniform and approximate heat-bath sampling is performed on the all-electron nitrogen dimer at equilibrium in Dunning's cc-pVXZ basis sets with X in {D, T, Q, 5}, demonstrating a large gain in efficiency that increases with basis set size. In addition, a comparison in efficiency is performed on three all-electron first-row dimers, B_2, N_2, and F_2, in a cc-pVQZ basis, demonstrating that the gain in efficiency compared to uniform sampling also increases dramatically with the number of electrons.

cond-mat.str-el↗