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The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Correlation clustering is a central topic in unsupervised learning, with many applications in ML and data mining. In correlation clustering, one receives as input a signed graph and the goal is to partition it to minimize the number of…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
The linear coupling method was introduced recently by Allen-Zhu and Orecchia for solving convex optimization problems with first order methods, and it provides a conceptually simple way to integrate a gradient descent step and mirror…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
A huge number of multi-participant dialogues happen online every day, which leads to difficulty in understanding the nature of dialogue dynamics for both humans and machines. Dialogue disentanglement aims at separating an entangled dialogue…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
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…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
We present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an approximation to the relativistic unitary…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
Correlation Clustering (CC) is a fundamental unsupervised learning primitive whose strongest LP-based approximation guarantees require $\Theta(n^3)$ triangle inequality constraints and are prohibitive at scale. We initiate the study of…
Real-time coupled cluster (CC) methods have several advantages over their frequency-domain counterparts, namely, response and equation of motion CC theories. Broadband spectra, strong fields, and pulse manipulation allow for the simulation…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
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…
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
Recent work on test-time scaling for large language model (LLM) reasoning typically assumes that allocating more inference-time computation uniformly improves correctness. However, prior studies show that reasoning uncertainty is highly…