Related papers: Optimized norm-conserving Hartree-Fock pseudopoten…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
We describe the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the deformed Cartesian harmonic oscillator basis. The user has a possibility of choosing among various symmetries of the nuclear HF problem for…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Using properties of harmonic functions in multidimensional space, we transform the Hartree-Fock eigenvalue problem into a more tractable eigenvalue problem in which the Laplacian is eliminated. This new formulation may facilitate the…
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
For a system of spinless fermions in a disordered mesoscopic ring, interactions can give rise to an enhancement of the persistent current by orders of magnitude. The increase in the current is associated with a charge reorganization of the…
This paper deals with the solution of the spherically symmetric time-dependent Hartree-Fock approximation applied to nuclear giant monopole resonances in the small amplitude regime. The problem is spatially unbounded as the resonance state…
Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional…
This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of…
Some general features of the spectrum of the Hartree-Fock-Bogoliubov equations are examined. Special attention is paid to the asymptotic behavior of the single quasiparticle wave functions (s.qp.w.fs.), matter density distribution and…
We describe the new version (v1.75r) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the Cartesian deformed harmonic-oscillator basis. Three minor errors that went undetected in the previous version have been…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave…
In the present study we generalize the self-consistent Hartree-Fock-Bogoliubov (HFB) theory formulated in the coordinate space to the case which incorporates an arbitrary mixing between protons and neutrons in the particle-hole (p-h) and…
We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality…
We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…