相关论文: On the large interelectronic distance behavior of …

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze for a one-dimensional model of a…

A variational wave function constructed with correlated Hyperspherical Harmonic functions is used to describe the Helium trimer. This system is known to have a deep bound state. In addition, different potential models predict the existence…

The present work introduces a new form of explicitly correlated factor in the context of the transcorrelated methods. The new correlation factor is obtained from the r 12 $\approx$ 0 mathematical analysis of the transcorrelated Hamiltonian,…

Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…

Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…

The Dirac-Coulomb equation for helium-like ions is solved using the iterative self-consistent field method, with Slater-type spinor orbitals as the basis. These orbitals inherently satisfy the kinetic-balance condition due to their coupling…

We analyze the propagation properties of the numerical versions of one and two-dimensional wave equations, semi-discretized in space by finite difference schemes. We focus on high-frequency solutions whose propagation can be described, both…

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…

Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…

A formalism using a double Laplace Fourier transform of the transport equation yields the return probabilities of the vacancy in the vicinity of the tracer atom in the presence of solute-vacancy interactions of arbitrary extension. Studying…

The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…

Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…

Faussurier et al. [Phys. Rev. E 65, 016403 (2001)] proposed to use a variational principle relying on Jensen-Feynman (or Gibbs-Bogoliubov) inequality in order to optimize the accounting for two-particle interactions in the calculation of…

Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…

The recently proposed Fluctuating Two-Ray (FTR) model is gaining momentum as a reference fading model in scenarios where two dominant specular waves are present. Despite the numerous research works devoted to the performance analysis under…

This work concerns the asymptotic analysis of high-frequency wave propagation in randomly layered media with fast variations and long-range correlations. The analysis takes place in the 3D physical space and weak-coupling regime. The role…

Several recent works have revealed a simplicity in equal-time correlators that is absent in their wavefunction counterparts. In this letter, we show that this arises from the simple fact that the correlator is obtained by integrating…

High-frequency wave propagation in near-inertial wave shear has been considered fundamental in setting the spectral character of the oceanic internal wave continuum and for transporting energy to wave-breaking. We compare idealized ray…

We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of…