相关论文: Particle-number projected Bogoliubov coupled clust…
Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems,…
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system, or has to artificially break certain…
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and…
The ground state pairing correlations in finite fermionic systems are described with a high degree of accuracy within a variational approach based on a combined coupled-cluster and particle-number-projected BCS ansatz. The flexibility of…
The failures of single-reference coupled cluster for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly-correlated systems. On the other hand, single-reference methods such as configuration interaction or…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
We have recently extended many-body perturbation theory and coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the restoration of the angular momentum at any truncation order [T.…
Ab initio many-body methods address closed-shell nuclei up to mass A ~ 130 on the basis of realistic two- and three-nucleon interactions. Several routes to address open-shell nuclei are currently under investigation, including ideas which…
We extend coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the exact restoration of the angular momentum at any truncation order. The main objective relates to the description of…
Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlation but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural…
Many quantal many-body methods that aim at the description of self-bound nuclear or mesoscopic electronic systems make use of auxiliary wave functions that break one or several of the symmetries of the Hamiltonian in order to include…
We present a similarity transformation theory based on a polynomial form of a particle-hole pair excitation operator. In the weakly correlated limit, this polynomial becomes an exponential, leading to coupled cluster doubles. In the…
Low-lying nuclear states of Sm isotopes are studied in the framework of a collective Hamiltonian based on covariant energy density functional theory. Pairing correlation are treated by both BCS and Bogoliubov methods. It is found that the…
The BCS and/or HFB theories are extended by treating the effect of four quasi-particle states perturbatively. The approach is tested on the pairing hamiltonian, showing that it combines the advantage of standard perturbation theory valid at…
We study the structure of the number projected BCS (PBCS) wave function in the particle-hole basis, displaying its similarities with coupled clusters theory (CCT). The analysis of PBCS together with several modifications suggested by the…
We study the application of various forms of the coupled cluster method to systems with paired fermions. The novel element of the analysis is the study of the breaking and eventual restoration of particle number in the CCM variants. We…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…