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; the optimized pseudopotential method A. M. Rappe et al., Phys. Rev. B 41, 1227 1990 improves plane-wave convergence. Norm-conserving HF pseudopotentials are fou...

We derive a generalized zero-range pseudopotential applicable to all partial wave solutions to the Schrödinger equation based on a delta-shell potential in the limit that the shell radius approaches zero. This properly models all higher order multipole moments not accounted for with a monopolar delta function at the origin, as used in the familiar Fermi pseudopotential for s-wave scattering. By...

A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schrödinger equation. Our choice is the Rayleigh quotient multigrid method ~RQMG!, which applies directly to the minimization of the Rayleigh qu...

Dipolar Bose and Fermi gases, which are currently being studied extensively experimentally and theoretically, interact through anisotropic, long-range potentials. Here, we replace the long-range potential by a zerorange pseudopotential that simplifies the theoretical treatment of two dipolar particles in a harmonic trap. Our zero-range pseudopotential description reproduces the energy spectrum ...

Both experimentally @R.L. Fink et al., Phys. Rev. B 41, 10 175 ~1990!# and using all-electron densityfunctional theory ~DFT! methods, the V~001! surface exhibits little or no magnetization. Very recently, independent pseudopotential DFT calculations demonstrated the breakdown of the pseudopotential approximation, showing large magnetic moments at the surface of a V~001! slab. Here we demonstrat...

Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between allelectron and pseudopotential calculations and, if the latter, construction of the pseudopotential. Another is the stability, speed, and accuracy of solution algorithms. Underlying both is th...