相关论文: Norm-conserving Hartree-Fock pseudopotentials and …
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and Lu to Hg. We remove the unphysical extremely non-local…
We derive a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, it gives the average energy that corresponds to a quasi-local nuclear Energy Density Functional…
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being…
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
It is demonstrated that non-locality and non-linearity of Hartree-Fock equations dramatically affect the properties of their solutions that essentially differ from solutions of Schr?dinger equation with a local potential. Namely, it…
We establish both a local and a global well-posedness theories for the nonlinear Hartree-Fock equations and its reduced analog in the setting of the modulation spaces on $\mathbb R^d$. In addition, we prove similar results when a harmonic…
A resonant level strongly coupled to a local phonon under nonequilibrium conditions is investigated. The nonequilibrium Hartree-Fock approximation is shown to correspond to approximating the steady state density matrix by delta functions at…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
We study asymptotic state transformations in continuous variable quantum resource theories. In particular, we prove that monotones displaying lower semicontinuity and strong superadditivity can be used to bound asymptotic transformation…
We investigate the asymptotic behavior of solutions to semi-classical Schroedinger equations with nonlinearities of Hartree type. For a weakly nonlinear scaling, we show the validity of an asymptotic superposition principle for slowly…
We consider the time-dependent Navier-Stokes equations in a half-space with boundary data on the line $(x,y)=(x_0,y)$ assumed to be time-periodic (or stationary) with a fixed asymptotic velocity ${\bf u}_{\infty}=(1,0)$ at infinity. We show…
We show that the formation/evaporation of Black Holes (BH) unitarizes quantum gravity at all the orders of the perturbation theory. Non-perturbative quantum effects save the scattering amplitudes from any polynomial divergences. Such a…
We prove that the Hartree--Fock orbitals of pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator sqrt{-Delta+1}-1, are real analytic away from the origin. As a…
Fully-nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A new formulation of the optimization is…
In this paper, we study the asymptotic behavior of energy and action ground states to the following pseudo-relativistic Hartree equation \[ \left(\sqrt{-c^2\Delta +m^2c^4}-mc^2\right)u + \lambda u = \left(|x|^{-1}*|u|^2\right)u \] as the…
We use relativistic Hartree-Fock and correlation potential methods to calculate nuclear spin-dependent parity non-conserving amplitudes (dominated by the nuclear anapole moment) between hyperfine structure components of the ground state of…
Time-dependent Hartree-Fock theory is used to describe density oscillations of symmetry-unrestricted two-dimensional nanostructures. In the small amplitude limit the results reproduce those obtained within a perturbative approach such as…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…