15 citations · 21 across the 6 of their papers we have counts for
8 papers
Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSD
Zachary W. Windom, Prince Kwao, Luke Bertels +3
Excited electronic states are difficult to accurately and tractably model, particularly those exhibiting multiexcitonic character. Scalable single-reference excited state methods t…
Demonstration of Parallel Multi-QPU Execution for Fragment-Based Quantum Chemistry Using On-Premises Hardware
Nils Herrmann, Mariam Akhtar, Luke W. Bertels +21
Fragment molecular orbital (FMO) quantum chemistry offers a natural route to parallel quantum computing: large molecular calculations can be decomposed into smaller quantum subprob…
Exploring the use of quantum computing for facilitating spatially and temporally resolved models of a biological cell
Muralikrishnan Gopalakrishnan Meena, Dileep Kishore, Jerry M. Parks +5
Whole-cell simulation, modeling all of a cell's functional systems over its life cycle, is an outstanding challenge in computational biology. Even the simplest living cell contains…
Scaling Sample-Based Quantum Diagonalization on GPU-Accelerated Systems using OpenMP Offload
Robert Walkup, Juha Jäykkä, Igor Pasichnyk +14
Hybrid quantum-HPC algorithms advance research by delegating complex tasks to quantum processors and using HPC systems to orchestrate workflows and complementary computations. Samp…
Toward the "platinum standard" of quantum chemistry on quantum computers: perturbative quadruple corrections in unitary coupled cluster theory
Zachary W. Windom, Luke Bertels, Daniel Claudino +1
We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order…
A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
Yuri Alexeev, Victor S. Batista, Nicholas Bauman +27
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owin…
Qubit-efficient quantum chemistry with the ADAPT variational quantum eigensolver and double unitary downfolding
Harjeet Singh, Luke W. Bertels, Daniel Claudino +5
In this work, we combine the recently developed double unitary coupled cluster (DUCC) theory with the adaptive, problem-tailored variational quantum eigensolver (ADAPT-VQE) to expl…
Quantum-Centric Algorithm for Sample-Based Krylov Diagonalization
Jeffery Yu, Javier Robledo Moreno, Joseph T. Iosue +17
Approximating the ground state of many-body systems is a key computational bottleneck underlying important applications in physics and chemistry. The most widely known quantum algo…