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20192026
most citedNWChem: Past, Present, and Future

699 citations · 830 across the 19 of their papers we have counts for

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19 papers · 1 filter

quant-ph2026

Toward Resilient Many-Body Formulations under Incomplete Correlation Models: A Dual-Space Variational Formulation

Vibin Abraham, Bhumika Jayee, Bo Peng +2

Quantum simulations of correlated many-body systems will inevitably operate with imperfect information: the prepared states may arise from incomplete or approximate ansatze, while…

quant-ph2026

Quantum Information Harvesting with the Parallel Quantum Flow Algorithm

Nicholas P. Bauman, Ajay Panyala, Chenxu Liu +3

The Quantum Flow (QFlow) algorithm provides a resource-efficient framework for describing correlated many-body systems on hybrid quantum-classical architectures. By enabling parall…

quant-ph2026

Single-reference coupled-cluster theory based on the multi-purpose cluster operator

Karol Kowalski, Nicholas P. Bauman

In this paper, we develop a theoretical framework that extends single-reference (SR) coupled-cluster (CC) theory beyond its conventional role of describing a single electronic stat…

quant-ph2025

Coupled Cluster Downfolding Theory in Simulations of Chemical Systems on Quantum Hardware

Nicholas P. Bauman, Muqing Zheng, Chenxu Liu +5

The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusio…

quant-ph2025

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…

quant-ph2025

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…