Related papers: An efficient method for strongly correlated electr…
We study inhomogeneous one-dimensional Hubbard systems using the density matrix renormalization group method. Different heterostructures are investigated whose configuration is modeled varying parameters like the on-site Coulomb potential…
An accurate numerical consideration of 1D spinless fermion model with next-nearest neighbour (NNN) interactions is carried out for the electron concentrations 4/7. It is shown that depending on the parameters of the model it can be either…
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…
The $^1S_0$ pairing in neutron matter has been investigated in presence of realistic two-- and three--nucleon interactions. We have adopted the Argonne $v_{8^\prime}$ NN and the Urbana IX 3N potentials. Quantum Monte Carlo theory,…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the…
The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…
In this second of three articles on the optical absorption of electrons in a half-filled Peierls-distorted chain we present exact results for strongly correlated tight-binding electrons. In the limit of a strong on-site interaction $U$ we…
Ab initio methods using weakly interacting nucleons give a good description of condensed nuclear matter up to densities comparable to the nuclear saturation density. At higher densities palpable strong interactions between overlapping…
The persistent current is here studied in one-dimensional disordered rings that contain interacting electrons. We used the density matrix renormalization group algorithms in order to compute the stiffness, a measure that gives the magnitude…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
We investigate the effect of the Coulomb interaction, $U_{cf}$, between the conduction and f electrons in the periodic Anderson model using the density-matrix renormalization-group algorithm. We calculate the excitation spectrum of the…
The effects of short-range correlations derived from a realistic meson-exchange potential on the single-particle density matrix in finite nuclei are investigated by analyzing the one-body density in terms of the natural orbits. Basic…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
We present a general form of the effective spin-chain model for strongly interacting atomic gases with an arbitrary spin in the one-dimensional(1D) traps. In particular, for high-spin systems the atoms can collide in multiple scattering…
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…