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The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behaviour of a coupled cluster wavefunction representation…
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…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
Model Predictive Control (MPC) is widely recognized for its ability to explicitly handle system constraints. In practice, system states are often affected by disturbances with unknown distributions. While robust MPC guarantees constraint…
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and their approximate forms---including CCSD(T) and…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
Multitarget tracking in the interference environments suffers from the nonuniform, unknown and time-varying clutter, resulting in dramatic performance deterioration. We address this challenge by proposing a robust multitarget tracking…
Subspace-based signal processing traditionally focuses on problems involving a few subspaces. Recently, a number of problems in different application areas have emerged that involve a significantly larger number of subspaces relative to the…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
The coupled cluster method is considered a gold standard in quantum chemistry, reliably giving energies that are exact within chemical accuracy (1.6 mHartree). However, even in the CCSD approximation, where the cluster operator is truncated…
We develop a high-order, explicit method for acoustic scattering in three space dimensions based on a combined-field time-domain integral equation. The spatial discretization, of Nystr\"om type, uses Gaussian quadrature on panels combined…
The triple difference causal inference framework is an extension of the well-known difference-in-differences framework. It relaxes the parallel trends assumption of the difference-in-differences framework through leveraging data from an…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
In this work, we extend the dual triply irreducible local expansion (D-TRILEX) approach for correlated electronic systems by introducing a cluster reference system for the diagrammatic expansion. This framework allows us to consistently…
In this paper we propose a unified framework to simultaneously discover the number of clusters and group the data points into them using subspace clustering. Real data distributed in a high-dimensional space can be disentangled into a union…
Clustering multivariate time series (MTS) is challenging due to non-stationary cross-dependencies, noise contamination, and gradual or overlapping state boundaries. We introduce a robust fuzzy clustering framework in the spectral domain…
We assess the performance of the Quantum Flow (QFlow) algorithm employing cost-effective solvers based on the unitary coupled-cluster ansatz with single and double excitations (QFlow-SD). The resulting energies are benchmarked against those…
The continuous wavelet transform (CWT) is a linear time-frequency representation and a powerful tool for analyzing non-stationary signals. The synchrosqueezing transform (SST) is a special type of the reassignment method which not only…
We study on-shell scattering amplitudes for continuous-spin particles (CSPs). Poincar\'e invariance, little-group $ISO(2)$ covariance, analyticity, and on-shell factorisation (unitarity) impose stringent conditions on these amplitudes. We…