Related papers: Alternative Multipole Expansion of the Electron Co…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
The work is devoted to obtaining the 1D bipolaron functional by Holstein method for the continuum approximation. We analyzed the effect of electron correlations associated with the direct dependence of the wave function of the electron…
First correction to the high-energy asymptotics of the total $e^+e^-$ photoproduction cross section in the electric field of a heavy atom is obtained with the exact account of this field. The consideration is based on the use of the…
A trial wave function for two-dimensional quantum dot helium in an arbitrary perpendicular magnetic field (a system of two interacting electrons in a two-dimensional parabolic confinement potential) is introduced. A key ingredient of this…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another…
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…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Different versions of the effective-range function method for charged particle collisions are studied and compared. In addition, a novel derivation of the standard effective-range function is presented from the analysis of Coulomb wave…
The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excitation energies in range-separated ensemble…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
Using a configuration-interaction variational method, we accurately compute the reduced, single-electron von Neumann entropy for several low-energy, singlet and triplet eigenstates of helium atom. We estimate the amount of electron-electron…
Partitioning of helium atom's correlation energy into radial and angular contributions, although of fundamental interest, has eluded critical scrutiny. Conventionally, radial and angular correlation energies of helium atom are defined for…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The Generalized Slater-Jastrow trial functional is a modification of the Slater-Jastrow functional where, effectively, the argument of the Jastrow factor can be momentum dependent. The associated Euler equations, which provide an…
We present analytical solutions to a quantum-mechanical three-body problem in three dimensions, which describes a helium-like two-electron atom. Similarly to Hooke's atom, the Coulombic electron-nucleus interaction potentials are replaced…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
The form of the wave function at three-electron coalescence points is examined for several spin states using an alternative method to the usual Fock expansion. We find that, in two- and three-dimensional systems, the non-analytical nature…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…