Publications (19)
A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo
Luning Zhao, Eric Neuscamman
We present a modification to variational Monte Carlo's linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the t…
Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
Luning Zhao, Eric Neuscamman
We present an approach to studying optical band gaps in real solids in which quantum Monte Carlo methods allow for the application of a rigorous variational principle to both groun…
Equation of motion theory for excited states in variational Monte Carlo and the Jastrow antisymmetric geminal power in Hilbert space
Luning Zhao, Eric Neuscamman
An equation of motion formalism for excited states in variational Monte Carlo is derived and a pilot implementation for the Jastrow-modified antisymmetric geminal power is tested.…
Pushing the Limits of Quantum Computing for Simulating PFAS Chemistry
Emil Dimitrov, Goar Sanchez-Sanz, James Nelson +10
Accurate and scalable methods for computational quantum chemistry can accelerate research and development in many fields, ranging from drug discovery to advanced material design. S…
Quantum-Classical Auxiliary Field Quantum Monte Carlo with Matchgate Shadows on Trapped Ion Quantum Computers
Luning Zhao, Joshua J. Goings, Willie Aboumrad +38
We demonstrate an end-to-end workflow to model chemical reaction barriers with the quantum-classical auxiliary field quantum Monte Carlo (QC-AFQMC) algorithm with quantum tomograph…
Towards a systematically improvable many-body description of antiferromagnetic iron oxide
Joshua P Townsend, Raymond C Clay, Thomas R Mattsson +5
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of t…
Amplitude determinant coupled cluster with pairwise doubles
Luning Zhao, Eric Neuscamman
Recently developed pair coupled cluster doubles (pCCD) theory successfully reproduces doubly occupied configuration interaction (DOCI) with mean field cost. However, the projective…
Application-Oriented Performance Benchmarks for Quantum Computing
Thomas Lubinski, Sonika Johri, Paul Varosy +6
In this work we introduce an open source suite of quantum application-oriented performance benchmarks that is designed to measure the effectiveness of quantum computing hardware at…
An efficient variational principle for the direct optimization of excited states
Luning Zhao, Eric Neuscamman
We present a variational function that targets excited states directly based on their position in the energy spectrum, along with a Monte Carlo method for its evaluation and minimi…
Quantum Algorithm Exploration using Application-Oriented Performance Benchmarks
Thomas Lubinski, Joshua J. Goings, Karl Mayer +11
The QED-C suite of Application-Oriented Benchmarks provides the ability to gauge performance characteristics of quantum computers as applied to real-world applications. Its benchma…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
Luning Zhao, Joshua Goings, Kenneth Wright +8
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQ…
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali +21
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and rep…
A Density Functional Extension to Excited State Mean-Field Theory
Luning Zhao, Eric Neuscamman
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of…
Excited State Mean-Field Theory without Automatic Differentiation
Luning Zhao, Eric Neuscamman
We present a formulation of excited state mean-field theory in which the derivatives with respect to the wave function parameters needed for wave function optimization (not to be c…
Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene
Joshua Goings, Luning Zhao, Jacek Jakowski +2
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of…
Molecular Properties in Quantum-Classical Auxiliary-Field Quantum Monte Carlo: Correlated Sampling with Application to Accurate Nuclear Forces
Joshua J. Goings, Kyujin Shin, Seunghyo Noh +6
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial…
Enhancing the Electron Pair Approximation with Measurements on Trapped Ion Quantum Computers
Luning Zhao, Joshua Goings, Qingfeng Wang +5
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number o…
Measuring what matters: A scalable framework for application-level quantum benchmarking
Willie Aboumrad, Claudio Girotto, Joshua Goings +16
As quantum computing systems continue to mature, there is an increasing need for benchmarking methodologies that capture performance in terms of meaningful, application-level metri…