10 papers · 1 filter
Compile-once block encodings for masked similarity-transformed effective Hamiltonians
Bo Peng, Yuan Liu, Karol Kowalski
We present COMPOSER, a compile-once modular parametric oracle for similarity-encoded effective reduction of electronic-structure operators (e.g., Schrieffer-Wolff-type construction…
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…
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…
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…
Exploring the Nexus of Many-Body Theories through Neural Network Techniques: the Tangent Model
Senwei Liang, Karol Kowalski, Chao Yang +1
In this paper, we present a physically informed neural network representation of the effective interactions associated with coupled-cluster downfolding models to describe chemical…