Related papers: Improving Aufbau Suppressed Coupled Cluster Throug…
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and…
We study methods for efficient preparation of approximate ground states of $SU(3)$ lattice gauge theory on quantum hardware. Working in a variant of the electric basis, we introduce a refinement of the irrep truncation based on the energy…
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…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
We derive a perturbation theory (PT) for the Lorentz boost operator in the space of two-nucleon wave functions. The latter is expressed in terms of the nucleon-nucleon ($NN$) potentials, developed so far in great detail for their use in the…
We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations…
We use perturbed relativistic coupled-cluster (PRCC) theory to compute the electric dipole polarizabilities $\alpha$ of Zn, Cd and Hg. The computations are done using the Dirac-Coulomb-Breit Hamiltonian with Uehling potential to incorporate…
Statistical inference for stochastic block models typically relies on the spectrum of the normalized adjacency matrix $\A^*$. In practice, the true probability matrix $\mathbf{B}$ is unknown and must be replaced by a plug-in estimator…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
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,…
Recent progress towards universal machine-learned interatomic potentials holds considerable promise for materials discovery. Yet the accuracy of these potentials for predicting phase stability may still be limited. In contrast, cluster…
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…
Hyperfine constants and anomalies of ground as well as few low lying excited states of $^{113,115,117}$In III are studied with highly correlated relativistic coupled-cluster theory. The ground state hyperfine splitting of $^{115}$In III is…
The work presents a simple formalism which proposes an estimate of the ground state energy from a single reference function. It is based on a perturbative expansion but leads to non linear coupled equations. It can be viewed as well as a…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
The quadratic computational cost of the self-attention mechanism is a primary challenge in scaling Transformer models. While attention sparsity is widely studied as a technique to improve computational efficiency, it is almost universally…
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…