Related papers: Coupled-cluster theory for atoms and molecules in …
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
We point out that single electron charging effects such as Coulomb Blockade (CB) and high-bias staircases play a crucial role in transport through single ultrashort molecules. A treatment of Coulomb Blockade through a prototypical molecule,…
This article describes Monte-Carlo algorithms for charged systems using constrained updates for the electric field. The method is generalized to treat inhomogeneous dielectric media, electrolytes via the Poisson-Boltzmann equation and…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
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…
In this contribution, pursuing our research program extending the atoms in molecules analysis into unorthodox domains, another key ingredient of the two-component quantum theory of atoms in molecules (TC-QTAIM) namely, the theory of…
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
The coupling to a 2+1 background geometry of a quantized charged test particle in a strong magnetic field is analyzed. Canonical operators adapting to the fast and slow freedoms produce a natural expansion in the inverse square root of the…
Recent progress in the numerical solution of the nuclear many-body problem and in the development of nuclear Hamiltonians rooted in Quantum Chromodynamics, has opened the door to first-principle computations of nuclear reactions. In this…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
An algorithm, based on numerical description of the terms of many-body perturbation theory (Goldstone diagrams), is presented. The algorithm allows the use of the same piece of computer code to evaluate any particular diagram in any…
We apply the coupled cluster method (CCM) to the Hamiltonian version of the latticised O(4) non-linear sigma model. The method, which was initially developed for the accurate description of quantum many-body systems, gives rise to two…
Non-unitary theories are commonly seen in the classical simulations of quantum systems. Among these theories, the method of moments of coupled-cluster equations (MMCCs) and the ensuing classes of the renormalized coupled-cluster (CC)…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
In this manuscript, we provide an overview of the recent developments of the coupled cluster (CC) downfolding methods, where the ground-state problem of a quantum system is represented through effective/downfolded Hamiltonians defined using…
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…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
We perform coupled-cluster calculations for the doubly magic nuclei 4He, 16O, 40Ca and 48Ca, for neutron-rich isotopes of oxygen and fluorine, and employ "bare" and secondary renormalized nucleon-nucleon interactions. For the…
Cluster Perturbation Theory (CPT) is a computationally economic method commonly used to estimate the momentum and energy resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that…