Related papers: Fourth-order perturbative extension of the singles…
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…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
We compute from chiral two- and three-nucleon interactions the energy per particle of symmetric nuclear matter and pure neutron matter at third-order in perturbation theory including self-consistent second-order single-particle energies.…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
The subject of the first section-lecture is concerned with the strength and the weakness of the perturbation theory (PT) approach, that is expansion in powers of a small parameter $\alpha$, in Quantum Theory. We start with outlining a…
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…
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 present a four-component relativistic unitary coupled cluster method for molecules. We have used commutator-based non-perturbative approximation using the ''Bernoulli expansion'' to derive an approximation to the relativistic unitary…
In this paper, higher-order perturbation theory is applied and tailored to one-dimensional ring-shaped Bose-Hubbard systems. Spectral and geometrical properties are used to structurally simplify the contributions and reduce computational…
Scalar field theories with quartic interactions are of central interest in the study of second-order phase transitions. For three-dimensional theories, numerous studies make use of the fixed-dimensional perturbative computation of [B.…
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…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…
A number of iterative and perturbative approximations to the full equation-of-motion coupled cluster method with single, double, and triple excitations (EOM-CCSDT) are evaluated in the context of calculating the K-edge core-excitation and…
A scalar field obeying a Lorentz invariant higher order wave equation, is minimally coupled to the electromagnetic field. The propagator and vertex factors for the Feynman diagrams, are determined. As an example we write down the matrix…
The sum-of-squares method can give rigorous lower bounds on the energy of quantum Hamiltonians. Unfortunately, typically using this method requires solving a semidefinite program, which can be computationally expensive. Further, the…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
We present a diagrammatic decomposition of the transition pair correlation function for the uniform electron gas. We demonstrate explicitly that ring and ladder diagrams are dual counterparts that capture significant long- and short-ranged…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
The question of the asymptotic form of the perturbation expansion in scalar field theories is reconsidered. Renewed interest in the computation of terms in the epsilon-expansion, used to calculate critical exponents, has been frustrated by…