Related papers: Coupled cluster theory in materials science
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
The quantum computing scheme described in Phys. Rev. Lett. 98, 190504 (2007), when viewed as a cluster state computation, features a 3-D cluster state, novel adjustable strength error correction capable of correcting general errors through…
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…
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…
The factorized form of the unitary coupled cluster ansatz is a popular state preparation ansatz for electronic structure calculations of molecules on quantum computers. It often is viewed as an approximation (based on the Trotter product…
Simulating energy systems is vital for energy planning to understand the effects of fluctuating renewable energy sources and integration of multiple energy sectors. Capacity expansion is a powerful tool for energy analysts and consists of…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
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…
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…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…
We propose a unifying, analytical theory accounting for the self-organization of colloidal systems in nano- or micro-cluster phases. We predict the distribution of cluter sizes with respect to interaction parameters and colloid…
The paper describes clustering problems from the combinatorial viewpoint. A brief systemic survey is presented including the following: (i) basic clustering problems (e.g., classification, clustering, sorting, clustering with an order over…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Coagulation-fragmentation processes describe the stochastic association and dissociation of particles in clusters. Cluster dynamics with cluster-cluster interactions for a finite number of particles has recently attracted attention…
Electrodynamical coupled cluster (CC) methodologies have been formulated employing standard QED Hamiltonian that is written in Coulomb gauge while using the DF and the MCDF pictures of the matter field for closed-shell and open-shell cases…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
We review the basics of the coupled-cluster expansion formalism for numerical solutions of the many-body problem, and we outline the principles of an approach directed towards an adequate inclusion of continuum effects in the associated…