Related papers: A static quantum embedding scheme based on coupled…
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between two CC models - a low-level parent and a…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
The quantum many-body bound-state problem in its computationally successful coupled cluster method (CCM) representation is reconsidered. In conventional practice one factorizes the ground-state wave functions $|\Psi\rangle= e^S…
The performance of quantum algorithms for ground-state energy estimation is directly impacted by the quality of the initial state, where quality is traditionally defined in terms of the overlap of the input state with the target state. An…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
This study explores B-stationarity of mathematical programs with complementarity constraints (MPCCs) and convergence behavior of MPCC algorithms. Special attention is given to the cases with biactive complementarity constraints. First, we…
In this paper we outline the extension of recently introduced the sub-system embedding sub-algebras coupled cluster (SES-CC) formalism to the unitary CC formalism. In analogy to the standard single-reference SES-CC formalism, its unitary CC…
Recently, the makespan-minimization problem of compiling a general class of quantum algorithms into near-term quantum processors has been introduced to the AI community. The research demonstrated that temporal planning is a strong approach…