Related papers: Range Separated Brueckner Coupled Cluster Doubles …
We revisit the connection between equation-of-motion coupled cluster (EOM-CC) and random phase approximation (RPA) explored recently by Berkelbach [J. Chem. Phys. 149, 041103 (2018)] and unify various methodological aspects of these diverse…
Spectral clustering requires the time-consuming decomposition of the Laplacian matrix of the similarity graph, thus limiting its applicability to large datasets. To improve the efficiency of spectral clustering, a top-down approach was…
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…
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…
We present important use cases and limitations when considering results obtained from Cluster Perturbation Theory (CPT). CPT combines the solutions of small individual clusters of an infinite lattice system with the Bloch theory of…
The goal of this paper is to calculate bound, resonant and scattering states in the coupled-channel formalism without relying on the boundary conditions at large distances. The coupled-channel solution is expanded in eigenchannel bases i.e.…
A method of resummation of truncated perturbation series, related to diagonal Pad\'e approximants but giving results independent of the renormalization scale, was developed more than ten years ago by us with a view of applying it in…
We estimate the QCD effective charge $\alpha_s$ in the low-energy region by exploiting the conventional meson spectrum within a relativistic quantum-field model based on analytic confinement. The ladder Bethe-Salpeter equation is solved for…
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…
To treat effects of electron correlations in geometrically frustrated pyrochlore and checkerboard lattices, an extended single-orbital Hubbard model with nearest neighbor hopping $\sim t$ and Coulomb repulsion $\sim V$ is applied. Infinite…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
This work introduces a family of univariate constrained mixtures of generalized normal distributions (CMGND) where the location, scale, and shape parameters can be constrained to be equal across any subset of mixture components. An…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
We study the low-energy properties of a truncated Haldane pseudopotential with maximal half filling, which describes a strongly correlated system of spinless bosons in a cylinder geometry. For this Hamiltonian with either open or periodic…
QCD-like theories can be engineered to remain in a confined phase when compactified on an arbitrarily small circle, where their features may be studied quantitatively in a controlled fashion. Previous work has elucidated the generation of a…
Development of the method of CDCC (Continuum-Discretized Coupled-Channels) from the level of three-body CDCC to that of four-body CDCC is reviewed. Introduction of the pseudo-state method based on the Gaussian expansion method for…