Related papers: Real-Time Coupled Cluster Theory with Approximate …
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels, lies in their involvement in key electronic transitions…
Several clustering frameworks with interactive (semi-supervised) queries have been studied in the past. Recently, clustering with same-cluster queries has become popular. An algorithm in this setting has access to an oracle with full…
The cluster-in-molecule (CIM) local correlation approach with an accurate distant pair correlation energy correction is presented. For large systems, the inclusion of distant pair correlation energies is essential for the accurate…
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 cluster perturbation theory (CPT) is one of the simplest but systematic quantum cluster approaches to lattice models of strongly correlated electrons with local interactions. By treating the inter-cluster potential, in addition to the…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of…
We introduce a new implementation of the coupled cluster method tailored by matrix product states wave functions (DMRG-TCCSD), which employs the local pair natural orbital approach (LPNO). By exploiting locality in the coupled cluster stage…
Using a multiphase transport model, we study three-particle mixed harmonic correlations in relativistic heavy ion collisions by considering the observable $C_{m,n,m+n}=\langle\negmedspace\langle…
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…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
In this paper, numerical simulations of four-mode continuous-variable cluster states with different topologies in the framework of measurement-based quantum computation are presented. By utilizing the symplectic representation and…
We present a methodology for simulating dilute suspensions of particles settling under gravity, with the main purpose of overcoming limitations of triply periodic configurations, mainly the strong vertical correlation that hinders the study…
This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing a representative example on the driven similarity renormalization group (DSRG). Starting from the least approximate method…
In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista's multireference formulation of the driven similarity renormalization group (DSRG). The DSRG…
We consider the densities of clusters, at the percolation point of a two-dimensional system, which are anchored in various ways to an edge. These quantities are calculated by use of conformal field theory and computer simulations. We find…
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster singles and doubles with perturbative triples (CC SD(T))…