Related papers: Aufbau suppressed coupled cluster as a post-linear…
Subspace clustering is an unsupervised clustering technique designed to cluster data that is supported on a union of linear subspaces, with each subspace defining a cluster with dimension lower than the ambient space. Many existing…
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)$_n$…
We tabulate angularly reduced fourth-order many-body corrections to matrix elements for univalent atoms, derived in [A. Derevianko and E.D. Emmons, Phys. Rev. A 65, 052115 (2002)]. In particular we focused on practically important diagrams…
In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree…
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…
Linear Programming (LP) relaxations have become powerful tools for finding the most probable (MAP) configuration in graphical models. These relaxations can be solved efficiently using message-passing algorithms such as belief propagation…
Because all stars contribute to its gravitational potential, stellar clusters amplify perturbations collectively. In the limit of small fluctuations, this is described through linear response theory, via the so-called response matrix. While…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
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…
In this paper, a model reduction procedure for a network of interconnected identical passive subsystems is presented. Here, rather than performing model reduction on the subsystems, adjacent subsystems are clustered, leading to a…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
Asymptotic post-buckling theory is applied to sizing and topology optimization of trusses and frames, exploring its potential and current computational difficulties. We show that a designs' post-buckling response can be controlled by…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the…
We present a spin-adapted time-dependent coupled cluster singles and doubles model for the molecular response to a sequence of ultrashort laser pulses. The implementation is used to calculate the electronic response to a valence-exciting…
Coupled cluster theory produced arguably the most widely used high-accuracy computational quantum chemistry methods. Despite the approach's overall great computational success, its mathematical understanding is so far limited to results…
In this work, we derive working equations for the Linear Response pair Coupled Cluster Doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition…
To solve the relativistic bound-state problem one needs to systematically and simultaneously decouple the high-energy from the low-energy modes and the many-body from the few-particle states using a consistent renormalization scheme. In a…
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…