Related papers: Compact two-electron wave function for bond dissoc…
A method is proposed to find the wave function of an electron moving infinitely in the field of an arbitrary 1D layer structure with two different homogeneous semi-infinite boundaries. It is shown that in general the problem reduces to…
We investigate correlation effects in the regime of a few electrons in uncapped InAs quantum dots by tunneling spectroscopy and wave function (WF) mapping at high tunneling currents where electron-electron interactions become relevant. Four…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
In this work, the solvation and electronic structure of the aqueous chloride ion solution was investigated using Density Functional Theory (DFT) based \textit{ab initio} molecular dynamics (AIMD). From an analysis of radial distribution…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
The impact of van der Waals interaction on the electronic structure between a pentacene monolayer and a graphite surface was investigated. Upon cooling the monolayer, newly formed dispersive bands, showing the constant final state nature…
Investigations of the exactly solvable excitation spectra of two-electron quantum dots with a parabolic confinement, for different values of the parameter R_W expressing the relative magnitudes of the interelectron repulsion and the…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
Moir\'e superlattices of van der Waals materials, such as twisted graphene and transitional metal dichalcogenides, have recently emerged as a fascinating platform to study strongly correlated states in two dimensions, thanks to the strong…
Kondo lattice systems, in which localized magnetic moments coherently hybridize with itinerant electrons, exhibit a rich landscape of emergent quantum phenomena. Within this framework, the hybridization strength itself has been…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
We explore the correlations and entanglements of exact-diagonalized few-electron wave functions in a quantum dot in magnetic fields without the Zeeman splitting. With the increase of the field, the lowest states with different spins…
We derive solutions of the Schr\"{o}dinger equation for the isotropic van der Waals interaction in a symmetric harmonic trap, with the recent approach [arXiv:2207.09377 (2022)] to handle the multi-scale long-range potential. Asymptotic…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Using the multipolar expansion of the electrostatic energy, we have characterized the asymptotic interactions between an oxygen atom O$(^3P)$ and an oxygen molecule O$_2(^3\Sigma_g^-)$, both in their electronic ground state. We have…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
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…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…