Related papers: Parity-mixed coupled-cluster formalism for computi…
A central difficulty of state-specific Multi-Reference Coupled Cluster (MR-CC) formalisms concerns the definition of the amplitudes of the single and double excitation operators appearing in the exponential wave operator. If the reference…
Estimating quantum amplitude, or the overlap between two quantum states, is a fundamental task in quantum computing and underpins numerous quantum algorithms. In this work, we introduce a novel algorithmic framework for quantum amplitude…
The iteration dynamics of the coupled cluster equations exhibits a synergistic relationship among the cluster amplitudes. The iteration scheme may be viewed as a multivariate discrete-time propagation of nonlinearly coupled equations, which…
The cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
In this work, we investigate the possibility of improving multireference-driven coupled cluster (CC) approaches with an algorithm that iteratively combines complete active space (CAS) calculations with tailored CC and externally corrected…
The Principle of Maximum Conformality (PMC) provides scale-fixed perturbative QCD predictions which are independent of the choice of the renormalization scheme, as well as the choice of the initial renormalization scale. In this article, we…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Applying a variational multiparticle-multihole configuration mixing method whose purpose is to include correlations beyond the mean field in a unified way without particle number and Pauli principle violations, we investigate pairing-like…
One of the commonly used chemical-inspired approaches in variational quantum computing is the unitary coupled-cluster (UCC) ansatze. Despite being a systematic way of approaching the exact limit, the number of parameters in the standard UCC…
By using the coupled cluster method (CCM) and the numerical exact diagonalization (ED) method, we investigated the properties of the one quasi-one-dimensional coupled spin triangles. The results of ED disclose that the system is in the…
In high-dynamic range (HDR) analog-to-digital converters (ADCs), having many quantization bits minimizes quantization errors but results in high bit rates, limiting their application scope. A strategy combining modulo-folding with a low-DR…
This paper studies computationally efficient methods and their minimax optimality for high-dimensional clustering and signal recovery under block signal structures. We propose two sets of methods, cross-block feature aggregation PCA…
Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which…
Correlation Clustering is a classic clustering objective arising in numerous machine learning and data mining applications. Given a graph $G=(V,E)$, the goal is to partition the vertex set into clusters so as to minimize the number of edges…
In the present work, the cluster radioactivity preformation probability Pc in the scheme of NpNn for the effective number of the valence particles (holes) in trans-lead nuclei has been systematically investigated. This quantity has been…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
The ionization potential (IP) is an important parameter providing essential insights into the reactivity of chemical systems. IPs are also crucial for designing, optimizing, and understanding the functionality of modern technological…
The Pairwise Markov Chain (PMC) is a probabilistic graphical model extending the well-known Hidden Markov Model. This model, although highly effective for many tasks, has been scarcely utilized for continuous value prediction. This is…