129 citations · 281 across the 20 of their papers we have counts for
22 papers
-efficient unitary synthesis via block-sparse Hamiltonian simulation
Diyi Liu, Shuchen Zhu, Wibe Albert de Jong +3
We construct Clifford+ circuits implementing arbitrary -qubit unitaries with worst-case -count at constant operator-norm error, where , imp…
Exponentially Compressed and Garbage-Free Alias Sampling for Polynomial State Preparation
Diyi Liu, Hanyu Wang, Shuchen Zhu +4
Coherent alias sampling implement an important subroutine for block encoding and qubitization based quantum simulation using quantum lookup table. Related constructions exploit dat…
Clifford-efficient sparse state preparation for molecular wavefunctions
Yingrong Chen, Nathan A. Baker, Rushi Gong +7
Sparse quantum state preparation concerns an -qubit target state that is a superposition of only computational basis states. Existing approaches exploit this sparsit…
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…
A circuit-generated quantum subspace algorithm for the variational quantum eigensolver
Mark R. Hirsbrunner, J. Wayne Mullinax, Yizhi Shen +4
Recent research has shown that wavefunction evolution in real- and imaginary-time can generate quantum subspaces with significant utility for obtaining accurate ground state energi…
Capturing electronic correlations in electron-phonon interactions in molecular systems with the GW approximation
Antonios M. Alvertis, David B. Williams-Young, Fabien Bruneval +1
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isol…
Estimating Eigenenergies from Quantum Dynamics: A Unified Noise-Resilient Measurement-Driven Approach
Yizhi Shen, Daan Camps, Aaron Szasz +5
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid…
Approximate Exponential Integrators for Time-Dependent Equation-of-Motion Coupled Cluster Theory
David B. Williams-Young, Stephen Yuwono, A. Eugene DePrince +1
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schrödinger equa…
Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset
Taehee Ko, Joseph Heindel, Xingyi Guan +3
We use local diffusion maps to assess the quality of two types of collective variables (CVs) for a recently published hydrogen combustion benchmark dataset~\cite{guan2022benchmark}…
Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory
David B. Williams-Young, Andrey Asadchev, Doru Thom Popovici +5
With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these…
A Parallel, Distributed Memory Implementation of the Adaptive Sampling Configuration Interaction Method
David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera +1
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed,…
Computing the many-body Green's function with adaptive variational quantum dynamics
Niladri Gomes, David B. Williams-Young, Wibe A. de Jong
We present a method to compute the many-body real-time Green's function using an adaptive variational quantum dynamics simulation approach. The real-time Green's function involves…
Real-Time Krylov Theory for Quantum Computing Algorithms
Yizhi Shen, Katherine Klymko, James Sud +3
Quantum computers provide new avenues to access ground and excited state properties of systems otherwise difficult to simulate on classical hardware. New approaches using subspaces…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters
David B. Williams-Young, Wibe A. de Jong, Hubertus J. J. van Dam +1
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science…
A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation
David B. Williams-Young, Paul G. Beckman, Chao Yang
The central importance of large scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advance…
The Chronus Quantum (ChronusQ) Software Package
David B. Williams-Young, Alessio Petrone, Shichao Sun +12
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging proble…
On the Efficacy and High-Performance Implementation of Quaternion Matrix Multiplication
David Williams-Young, Xiaosong Li
Quaternion symmetry is ubiquitous in the physical sciences. As such, much work has been afforded over the years to the development of efficient schemes to exploit this symmetry usi…
Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction
Bo Peng, Roel Van Beeumen, David B. Williams-Young +2
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons…
A Model Order Reduction Algorithm for Estimating the Absorption Spectrum
Roel Van Beeumen, David B. Williams-Young, Joseph M. Kasper +3
The ab initio description of the spectral interior of the absorption spectrum poses both a theoretical and computational challenge for modern electronic structure theory. Due to th…