相关论文: Is Externally Corrected Coupled Cluster Always Bet…

This letter studies the adaptive Decentralized Congestion Control (DCC) algorithm defined in the ETSI TS 102 687 V1.2.1 specification. We provide insights on the parameters used in the algorithm and explore the impact of those parameters on…

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…

This paper presents Constrained Centroid Clustering (CCC), a method that extends classical centroid-based clustering by enforcing a constraint on the maximum distance between the cluster center and the farthest point in the cluster. Using a…

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…

The domain of explainable AI is of interest in all Machine Learning fields, and it is all the more important in clustering, an unsupervised task whose result must be validated by a domain expert. We aim at finding a clustering that has high…

A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…

The dynamical and structural aspects of cluster synchronization (CS) in complex systems have been intensively investigated in recent years. Here, we study CS of dynamical systems with intra and inter-cluster couplings. We propose new…

A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…

The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…

TPC (Three-Phase Consolidation) is here introduced as a simple but effective approach to continually learn new classes (and/or instances of known classes) while controlling forgetting of previous knowledge. Each experience (a.k.a. task) is…

In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…

In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…

Subspace clustering assumes that the data is sepa-rable into separate subspaces. Such a simple as-sumption, does not always hold. We assume that, even if the raw data is not separable into subspac-es, one can learn a representation…

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 effects of neglected quadruple excitations. We present two…

We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…

We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…

Ensemble learning serves as a straightforward way to improve the performance of almost any machine learning algorithm. Existing deep ensemble methods usually naively train many different models and then aggregate their predictions. This is…

We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…

This paper proposes a Clustered Unit Commitment (CUC) formulation to accurately model flexibility requirements such as ramping, reserve, and startup/shutdown constraints. The CUC is commonly applied in large and long-term planning models to…

In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…