Related papers: Natural orbitals for ab initio no-core shell model…
The structure of finite nuclei is investigated by employing an interaction model which is based on the low-momentum interaction $V_{lowk}$. It is supplemented by a density-dependent contact interaction fitted to reproduce the saturation…
The convergence of no-core shell model (NCSM) calculations using renormalization group evolved low-momentum two-nucleon interactions is studied for light nuclei up to Li-7. Because no additional transformation was used in applying the NCSM…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…
Most nuclear structure calculations, even for full configuration interaction approaches, are performed within truncated model spaces. These require consistent transformations of the Hamiltonian and operators to account for the missing…
We first derive the Rayleigh-Schr\"odinger many-body perturbation theory up to third order (RSPT3) for Hamiltonians with three-body interaction. The structure of closed-shell nuclei in a wide mass range from 4He to 48Ca has been…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
Making use of the semiclassical periodic orbit theory (POT), we propose, for the first time, a method to exclusively evaluate the shell effects associated with each of the nascent fragments (prefragments) generated by the neck formation in…
A phenomenological method based on the natural orbital representation is applied to construct the ground state one-body density matrix which describes correctly both density and momentum distributions in $^{4}He$, $^{16}O$ and $^{40}Ca$…
We revisit the old problem of which is the best single particle basis to express a Hubbard-like lattice model. A rigorous variational solution of this problem leads to equations in which the answer depends in a self-consistent manner on the…
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…
This paper discusses the derivation of an effective shell-model hamiltonian starting from a realistic nucleon-nucleon potential by way of perturbation theory. More precisely, we present the state of the art of this approach when the…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We report the first no-core shell model results for $^{48}Ca$, $^{48}Sc$ and $^{48}Ti$ with derived and modified two-body Hamiltonians. We use an oscillator basis with a limited $\hbar\Omega$ range around $45/A^{1/3}-25/A^{2/3} = 10.5 MeV$…