Related papers: Correlation Energy Divergences in Metallic Systems
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
The relation between the correlation energy and the entanglement is analytically constructed for the Moshinsky's model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
Fission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic structure and fission barriers for the…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
Exact thermal studies of small (4-site, 5-site and 8-site) Hubbard clusters with local electron repulsion yield intriguing insight into phase separation, charge-spin separation, pseudogaps, condensation, in particular, pairing fluctuations…
We present electric dipole polarizabilities ($\alpha_d$) of the alkali-metal negative ions, from H$^-$ to Fr$^-$, by employing four-component relativistic many-body methods. Differences in the results are shown by considering Dirac-Coulomb…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…
In this paper we develop a gapless theory of BEC which can be applied to both trapped and homogeneous gases at zero and finite temperature. The many-body Hamiltonian for the system is written in a form which is approximately quadratic with…
The coherent potential approximation, CPA, is a useful tool to treat systems with disorder. Cluster theories have been proposed to go beyond the translation invariant single-site CPA approximation and include some short range correlations.…
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…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
We apply high-order many-body perturbation theory for the calculation of ground-state energies of closed-shell nuclei using realistic nuclear interactions. Using a simple recursive formulation, we compute the perturbative energy…
Practical applications of fragment embedding and closely related local correlation methods critically depend on a judicious choice of a low-level theory to define the local embedding subspace and to capture long-range electrostatic and…
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input…
We employ correlated realistic nucleon-nucleon interactions for the description of nuclear ground states throughout the nuclear chart within the Hartree-Fock approximation. The crucial short-range central and tensor correlations, which are…
The direct ring coupled-cluster doubles (drCCD)-based random phase approximation (RPA) has provided an attractive framework for the development and application of RPA-related methods. However, a potential unphysical solution issue recently…