Related papers: A view on coupled cluster perturbation theory usin…
We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…
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…
A coupled-cluster approach for systems of $N$ bosons in external traps is developed. In the coupled-cluster approach the exact many-body wavefunction is obtained by applying an exponential operator $\exp{T}$ to the ground configuration…
We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected…
We explore, for the first time, the effect of double fluctuations on both the diagonal and off-diagonal self-energy. We use the T-Matrix equations below $T_c$, developed recently by the Z\"urich group (M.H. Pedersen et al) for the local…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
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 a cost-effective treatment of the triple excitation amplitudes in the time-dependent optimized coupled-cluster (TD-OCC) framework called TD-OCCDT(4) for studying intense laser-driven multielectron dynamics. It considers triple…
We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly-correlated spin systems. In cluster mean-field, the ground state wavefunction is written as a simple…
A central difficulty of state-specific Multi-Reference Coupled Cluster (MR-CC) formalisms concerns the definition of the amplitudes of the single and double excitation operators appearing in the exponential wave operator. If the reference…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
A wide class of coupled-cluster methods is introduced, based on Arponen's extended coupled-cluster theory. This class of methods is formulated in terms of a coordinate transformation of the cluster operators. The mathematical framework for…
The renormalization-scheme and scale dependence of the truncated QCD perturbative expansions is one of the main sources of theoretical error of the standard model predictions, especially at intermediate energies. Recently, a class of…
The focus of this work is OS-CCSD-SPT(2), which is a second-order similarity transformed perturbation theory correction to opposite spin coupled cluster singles doubles, where in the latter the same-spin amplitudes are removed and the…
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventional take on the notorious problem of…