arXiv subjects

Wibe A. de Jong

Publications and source records attributed to Wibe A. de Jong.

45 records · Page 3Linked to original sources

arXiv2020

Resource Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of $\text{H}_2$ and $\text{Li}_2$ in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quant-ph↗

arXiv2020

Resource Efficient Zero Noise Extrapolation with Identity Insertions

In addition to readout errors, two-qubit gate noise is the main challenge for complex quantum algorithms on noisy intermediate-scale quantum (NISQ) computers. These errors are a significant challenge for making accurate calculations for quantum chemistry, nuclear physics, high energy physics, and other emerging scientific and industrial applications. There are two proposals for mitigating two-qubit gate errors: error-correcting codes and zero-noise extrapolation. This paper focuses on the latter, studying it in detail and proposing modifications to existing approaches. In particular, we propose a random identity insertion method (RIIM) that can achieve competitive asymptotic accuracy with far fewer gates than the traditional fixed identity insertion method (FIIM). For example, correcting the leading order depolarizing gate noise requires $n_\text{CNOT}+2$ gates for RIIM instead of $3n_\text{CNOT}$ gates for FIIM. This significant resource saving may enable more accurate results for state-of-the-art calculations on near term quantum hardware.

quant-ph↗

arXiv2019

A quantum algorithm for high energy physics simulations

Particles produced in high energy collisions that are charged under one of the fundamental forces will radiate proportionally to their charge, such as photon radiation from electrons in quantum electrodynamics. At sufficiently high energies, this radiation pattern is enhanced collinear to the initiating particle, resulting in a complex, many-body quantum system. Classical Markov Chain Monte Carlo simulation approaches work well to capture many of the salient features of the shower of radiation, but cannot capture all quantum effects. We show how quantum algorithms are well-suited for describing the quantum properties of final state radiation. In particular, we develop a polynomial time quantum final state shower that accurately models the effects of intermediate spin states similar to those present in high energy electroweak showers. The algorithm is explicitly demonstrated for a simplified quantum field theory on a quantum computer.

hep-ph↗

arXiv2019

A Quantum Algorithm to Efficiently Sample from Interfering Binary Trees

Quantum computers provide an opportunity to efficiently sample from probability distributions that include non-trivial interference effects between amplitudes. Using a simple process wherein all possible state histories can be specified by a binary tree, we construct an explicit quantum algorithm that runs in polynomial time to sample from the process once. The corresponding naive Markov Chain algorithm does not produce the correct probability distribution and an explicit classical calculation of the full distribution requires exponentially many operations. However, the problem can be reduced to a system of two qubits with repeated measurements, shedding light on a quantum-inspired efficient classical algorithm.

quant-ph↗

arXiv2019

Prediction of Atomization Energy Using Graph Kernel and Active Learning

Data-driven prediction of molecular properties presents unique challenges to the design of machine learning methods concerning data structure/dimensionality, symmetry adaption, and confidence management. In this paper, we present a kernel-based pipeline that can learn and predict the atomization energy of molecules with high accuracy. The framework employs Gaussian process regression to perform predictions based on the similarity between molecules, which is computed using the marginalized graph kernel. To apply the marginalized graph kernel, a spatial adjacency rule is first employed to convert molecules into graphs whose vertices and edges are labeled by elements and interatomic distances, respectively. We then derive formulas for the efficient evaluation of the kernel. Specific functional components for the marginalized graph kernel are proposed, while the effect of the associated hyperparameters on accuracy and predictive confidence are examined. We show that the graph kernel is particularly suitable for predicting extensive properties because its convolutional structure coincides with that of the covariance formula between sums of random variables. Using an active learning procedure, we demonstrate that the proposed method can achieve a mean absolute error of 0.62 +- 0.01 kcal/mol using as few as 2000 training samples on the QM7 data set.

cs.LG↗

arXiv2017

Robust determination of molecular spectra on a quantum processor

Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results in the efficient calculation of Hamiltonian ground states--an important eigenvalue problem in the physical sciences that is often classically intractable. In these protocols, a Hamiltonian is parsed and evaluated term-wise with a shallow quantum circuit, and the resulting energy minimized using classical resources. This reduces the number of consecutive logical operations that must be performed on the quantum hardware before the onset of decoherence. We demonstrate a complete implementation of the Variational Quantum Eigensolver (VQE), augmented with a novel Quantum Subspace Expansion, to calculate the complete energy spectrum of the H2 molecule with near chemical accuracy. The QSE also enables the mitigation of incoherent errors, potentially allowing the implementation of larger-scale algorithms without complex quantum error correction techniques.

quant-ph↗

arXiv2017

Open Chemistry: RESTful Web APIs, JSON, NWChem and the Modern Web Application

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing (HPC) resources, and offer command-line tools to automate interaction---connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platform with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web---going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript web client.

cs.SE↗

arXiv2017

A Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory

A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index 2-electron electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to Møller-Plesset perturbation theory (MP2) utilizing a \textit{multiple stochastic orbital approach}. The introduction of multiple stochastic orbitals results in an $N^3$ scaling for both the stochastic RI-ERIs and stochastic RI-MP2. We demonstrate that this method exhibits a small prefactor and an observed scaling of $N^{2.4}$ for a range of water clusters, already outperforming MP2 for clusters with as few as 21 water molecules.

physics.chem-ph↗

arXiv2016

Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States

Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One example of such a hybrid quantum-classical approach is the variational quantum eigensolver (VQE) built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed among the candidates for first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even non-systematic decoherence errors by introducing an exactly solvable channel model of variational state preparation. Moreover, we show how variational quantum-classical approaches fit in a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions with additional classical resources. We demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error correction codes.

quant-ph↗