Related papers: Basis set convergence of post-CCSD contributions t…

In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…

We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…

In this paper we investigate the role of electron correlation in predicting the S$_1$-S$_0$ and T$_1$-S$_0$ excitation energies and hence, the singlet-triplet gap ($\Delta$E$_{ST}$) in a set of cyclazines which act as templates for…

Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…

We study the effective parameters of QED near decoupling temperatures and show that the QED perturbative series is convergent, at temperatures below the decoupling temperature. The renormalization constant of QED acquires different values…

The effect of the the $c$ axis compression on the electronic structure and superconducting properties of the HTSC cuprate La$_{2-x}$Sr$_x$CuO$_4$ at different doping is investigated. The electronic structure of quasiparticle excitations is…

In this paper, we extend the framework of improved version of simplified method to take into account the tensor contribution ($i$SMT) and propose AQCM-T, tensor version of antisymmetrized quasi cluster model (AQCM). Although AQCM-T is…

Twenty-five molecule-anion complex systems [I4Tt...X-] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I, At) were examined using density functional theory (wB97XD) and ab initio (MP2 and CCSD) methods to demonstrate the ability of the tetrel…

We investigate the thermoelectric response of single-molecule junctions composed of acyclic cross-conjugated molecules, including dendralene analogues and related iso-poly(diacetylene) (iso-PDA) motifs, in which node-possessing repeat units…

Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) which uses a second similarity transformation of the…

We develop the theory justifying the application of the density-based basis-set correction (DBBSC) method to double-hybrid approximations in order to accelerate their basis convergence. We show that, for the oneparameter double hybrids…

Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…

The onset of quartetting, i.e. alpha-particle condensation, in symmetric nuclear matter is studied with the help of an in-medium modified four nucleon equation. It is found that at very low density quartetting wins over pairing, because of…

We investigate the spectral properties of serially coupled triple quantum dot (TQD) system by means of the hierarchical equations of motion (HEOM) approach. We find that with the increase of the interdot coupling t, the first Kondo…

Recent calculations using coupled cluster on solids have raised discussion of using a $N^{-1/3}$ power law to fit the correlation energy when extrapolating to the thermodynamic limit, an approach which differs from the more commonly used…

Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…

At low densities, with decreasing temperatures, in symmetric nuclear matter alpha-particles are formed, which eventually give raise to a quantum condensate with four-nucleon alpha-like correlations (quartetting). Starting with a model of…

We analyse the coherent-state (CS) transformation in quantum electrodynamics coupled cluster (QED-CC) theory from the perspective of its non-vanishing commutator with the polaritonic cluster operator. Specifically, we show that a QED…

Here, we propose a novel approach to experimentally and theoretically study the properties of QCD matter under new extreme conditions, namely having an initial temperature over 300~MeV and baryonic charge density over three times the values…

A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…