Related papers: Optimized norm-conserving Hartree-Fock pseudopoten…
Projected Hartree-Fock theory (PHF) has a long history in quantum chemistry. PHF is here understood as the variational determination of an N-electron broken symmetry Slater determinant that minimizes the energy of a projected state with the…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly mapped onto an auxiliary local Kohn-Sham (KS) problem within a density-functional…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80), with the…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
We propose a practical method to solve the random-phase approximation (RPA) in the self-consistent Hartree-Fock (HF) and density-functional theory. The method is based on numerical evaluation of the residual interactions utilizing finite…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
We propose a new explicit pseudo-energy and momentum conserving scheme for the time integration of Hamiltonian systems. The scheme, which is formally second-order accurate, is based on two key ideas: the integration during the time-steps of…
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…
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever…
Many-body techniques for the calculation of quasielastic nuclear matter response functions in the fully antisymmetrized random phase approximation on a Hartree-Fock basis are discussed in detail. The methods presented here allow for an…
The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition…
We derive a generalized zero-range pseudopotential applicable to all partial wave solutions to the Schroedinger equation based on a delta-shell potential in the limit that the shell radius approaches zero. This properly models all higher…
Here I establish the field perturbation theory of pseudogaps in HTSC. The proposed ground state suggests an internal particle-hole field, which is normal to nesting surfaces, and having twice the Fermi wave-number. It is proved that the…
The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a…
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei, which works for both spherical and axially deformed cases. In this approach, the quasiparticle wave functions are expanded in a complete set of…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…