Related papers: Examination of self interaction correction methods…
XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
By combining the tetrahedron method with the cluster perturbation theory (CPT), we present an accurate method to numerically calculate the density of states of interacting fermions without introducing the Lorentzian broadening parameter…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
We study a system of a quantum particle interacting with a singular time-dependent uniformly rotating potential in 2 and 3 dimensions: in particular we consider an interaction with support on a point (rotating point interaction) and on a…
We carry out a microscopic analysis of the ground and excited states of the Na_8 metal cluster within the jellium model. We perform a series of configuration interaction calculations on a Hartree-Fock basis and construct eigenstates of the…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
Self-interacting dark matter has been proposed as a solution to the small-scale structure problems, such as the observed flat cores in dwarf and low surface brightness galaxies. If scattering takes place through light mediators, the…
Self-Interacting Dark Matter is an attractive alternative to the Cold Dark Matter paradigm only if it is able to substantially reduce the central densities of dwarf-size haloes while keeping the densities and shapes of cluster-size haloes…
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schr{\"o}dinger equation with quantum computers. In…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
This comment regards a central aspect of the referred-to paper, the issue of convergence of the large coordination-number expansion. Perturbation expansions of expressions containing a large number of parameters are generally invalid due to…
The formalism based on correlated basis functions and the cluster expansion technique has been recently employed to derive an effective interaction from a realistic nuclear hamiltonian. To gauge the reliability of this scheme, we perform a…
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…