相关论文: From closed shells to open shells: Coupled-cluster…
The advent of nucleon-nucleon potentials derived from chiral perturbation theory, as well as the so-called V-low-k approach to the renormalization of the strong short-range repulsion contained in the potentials, have brought renewed…
The appearance of charged-particle clustering in near-threshold configuration is a phenomenon that can be explained in the Open Quantum System description of the atomic nucleus. In this work we apply the realistic Shell Model Embedded in…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
We employ the closed-shell perturbed relativistic coupled-cluster (RCC) theory developed by us earlier [Phys. Rev. A {\bf 77}, 062516 (2008)] to evaluate the ground state static electric dipole polarizabilities (\alpha s) of several atomic…
Nuclear theory has entered an exciting era. This is due to advances on many fronts, including the development of effective field theory and the renormalization group for nuclear forces, advances in ab-initio methods for nuclear structure,…
The many-body states in an extended Fermionic Molecular Dynamics approach are flexible enough to allow the description of nuclei with shell model nature as well as nuclei with cluster and halo structures. Different many-body configurations…
We compute nuclear response functions by solving the time-dependent A-body Schr\"odinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent…
Arguably the most widely used approaches for obtaining highly accurate molecular ground-state energies are coupled cluster methods. Despite introducing two layers of approximation, a linear and a nonlinear one, coupled cluster methods…
Starting with a quark model of nucleon structure in which the valence quarks are strongly correlated within a nucleon, the light nuclei are constructed by assuming similar correlations of the quarks of neighboring nucleons. Applying the…
The fundamental description of both structural properties and reactions of light nuclei in terms of constituent protons and neutrons interacting through nucleon-nucleon and three-nucleon forces is a long-sought goal of nuclear theory. I…
We demonstrate the capability of coupled-cluster theory to compute the Coulomb sum rule for the $^4$He and $^{16}$O nuclei using interactions from chiral effective field theory. We perform several checks, including a few-body benchmark for…
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple excitations. Namely, the second- through sixth-order models of…
The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of an oblique-basis shell-model theory. The method is applied to nuclei by combining traditional spherical shell-model states with SU(3) collective…
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…
The motion of electrons and nuclei in photochemical events often involve conical intersections, degeneracies between electronic states. They serve as funnels for nuclear relaxation - on the femtosecond scale - in processes where the…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
We present a novel approach for finding and evaluating structural models of small metallic nanoparticles. Rather than fitting a single model with many degrees of freedom, the approach algorithmically builds libraries of nanoparticle…
We present a theoretical framework allowing to make an explicit connection between the phenomenology of QCD, namely the properties of the gluon correlator and Wilson loops, and a particular relativistic model for the description of nuclear…
We review the latest variational calculations of the ground state properties of doubly closed shell nuclei, from $^{12}$C to $^{208}$Pb, with semirealistic and realistic two- and three-nucleon interactions. The studies are carried on within…
The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the…