Armando Reyes-Serrato, Donald H. Galvan
We performed all-electron ab initio self-consistent field Hartree-Fock linear combination of atomic orbital, in which electronic correlation using density functional were included to perform electronic calculations in MgB2 new superconductor. Superconductivity in this compound was correlated with existence of Px,y band holes at Gamma point.
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Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaussian basis set and applying periodic boundary conditions. The total energies were obtained using two different approaches, namely a supercell evaluation of Hartree-Fock exchange using a truncated Coulomb operator and an extrapolation toward the full-range Hartree-Fock limit of a Padé fit to a series o…
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 chemically representative set of 34 first-row molecules. All comparisons are made at the Hartree-Fock level of theory, and both sets of pseudopotentials give good results. The all-electron equilibrium geometries, molecular dissociation energies, and zero-point vibrational energies are reproduced a little more accurately by the TNDF pseudopotentials than the…
Erratum to Int. J. Quantum Chem. v. 89, pp. 57-85 (2002)
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for systems periodic in 0,1,2 or 3 dimensions.
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions. The correlation energies of the Wigner crystal phases are considerably smaller than those of the fluid phases at the same density.
We report a calculation of the Sternheimer anti-shielding factor, γ, by means of first order perturbation theory. In quality of basis functions, we use Hartree-Fock electronic orbitals, expanded on hydrogenic atomic states. The computed γ(r) for Fe^{3+} and Cu^{1+} inner electronic cores are reported and compared with literature values, obtained from alternative methodologies.
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.
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 the linearized time-dependent Hartree-Fock one. The nonlinear regime is explored by studying large amplitude oscillations in a non-parabolic potential, which are shown to introduce a strong coupling with internal degrees of freedom. This excitation of internal modes, mainly of monopole and quadrupole character, results in sizeable modifications of the dipole a…
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 behaviour resulting from the exchange interaction in a controlled manner, and represent the resulting pseudopotentials in an analytic form suitable for use within standard quantum chemistry codes. These pseudopotentials are suitable for use within Hartree-Fock and correlated wave function methods, including diffusion quantum Monte Carlo calculations.
We derive a spin diffusion equation for a spin-orbit coupled two-dimensional electron gas including the Hartree-Fock field resulting from 1st order electron-electron interactions. We find that the lifetime of the persistent spin helix, which emerges for equal linear Rashba- and Dresselhaus spin-orbit interactions, can be enhanced considerably for large initial spin polarizations due to the Hartree-Fock field. The reason is a reduction of the symmetry-breaking cubic Dresselhaus scattering rate by the Hartree-Fock field. Also higher harmonics are generated and the polarization of the persistent …
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree-Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartre…
In recent years, researchers have discovered various excited states of electrons having an excited domain with a structural order different from the original one. We examine a dynamics of electron system and phonon system by using the time-dependent Hartree-Fock approximation. We examine time evolution with spin degree of freedom. We found a thermally excited paraelectric-to-ferroelectric crossover. The metastable state is spin pierls state. We also examine the Landau expansion of electron system at quarter-filled.
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as the basic building blocks. The scheme has been applied to compute the optical dielectric constants of LiF, LiCl, MgO, and Li2O. In all the cases, results of correlated calculations, based upon systematic many-body corrections beyond Hartree-Fock, exhibit excellent agreement with the experiments. To the best of our knowledge, the calculations presented here …
We prove the existence of solutions of the reduced Hartree-Fock equations at finite temperature for a periodic crystal with a small defect, and show total screening of the defect charge by the electrons. We also show the convergence of the damped self-consistent field iteration using Kerker preconditioning to remove charge sloshing. As a crucial step of the proof, we define and study the properties of the dielectric operator.
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