Related papers: Exploring Biorthonormal Transformations of Pair-Co…
We compute the correlation functions mixing the powers of two non-commuting random matrices within the same trace. The angular part of the integration was partially known in the literature: we pursue the calculation and carry out the…
Existence of the sp-d hybridization of the valence band states of the fcc Ca and Sr in the vicinity of the Fermi level indicates that their electronic wave function can have a multi-reference (MR) character. We performed a wave…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We present an overview of beyond mean field theories (BMFT) based on the generator coordinate method (GCM) and the recovery of symmetries used in nuclear physics with effective forces. After a reminder of the Hartree-Fock-Bogoliubov (HFB)…
Nuclear pairing gaps of normally deformed and superdeformed nuclei are investigated using the particle-number conserving (PNC) formalism for the cranked shell model, in which the blocking effects are treated exactly. Both rotational…
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed…
Multiple orthogonal polynomials with respect to two weights on the step-line are considered. A connection between different dual spectral matrices, one banded (recursion matrix) and one Hessenberg, respectively, and the Gauss-Borel…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited…
This work examines the accuracy of different many-body methods for the calculations of parity violating electric dipole ($E1_{\text{PV}}$) amplitudes in atomic systems. In the last decade many different groups claim to achieve its accuracy…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
It is shown that when higher-shell admixtures are included for systems with two valence particles or holes, there are effects which are quite different from those for one-valence-nucleon systems. For example, for nuclei with one valence…
We investigate the pairing properties of state-of-the-art semilocal coordinate-space and semilocal momentum-space regularized chiral interactions. Specifically, we calculate the pairing gaps in $^3SD_1$ channel of symmetric nuclear matter…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…