相关论文: Perturbative calculation of the Sternheimer anti-s…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
The phase of the rotating order parameter in rotating antiferromagnetism is calculated using a combination of mean-field theory and Heisenberg equation. This phase shows a linear time dependence, which allows us to interpret rotating…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
We develop a new numerical method to calculate the Landauer conductance through an interacting electron system in the first order perturbation or in the self-consistent Hartree-Fock approximation. It is applied to one and two dimensional…
Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition…
We use ultracold spin--1/2 atomic fermions ($^6$Li) to realize the Hubbard model on a three-dimensional (3D) optical lattice. At relatively high temperatures and at densities near half-filling, we show that the gas forms a Mott insulator…
Methods are described for the nonperturbative calculation of wave functions and scattering amplitudes in light-cone quantization. Form factors are computed from the boost-invariant wave functions, which appear as coefficients in a…
We construct an analog computer based on light interference to encode the hyperbolic function f({\zeta}) = 1/{\zeta} into a sequence of skewed curlicue functions. The resulting interferogram when scaled appropriately allows us to find the…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
We analyze the itinerant model for antiferromagnetism, which was developed previously by Plischke, Mattis, Brouers and Mizia. In this model we include both; single-site and two-site electron correlations. Including additionally band…
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
Rayleigh Schr\"{o}dinger perturbation theory corrections are developed for an algebraic Bethe ansatz of individual electrons. Numerical results are ambiguous and would need either an orbital optimization or a configuration interaction…
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…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
The Berry phase due to the spin wavefunction gives rise to the orbital ferromagnetism and anomalous Hall effect in the non-coplanar antiferromagnetic ordered state on face centered cubic (fcc) lattice once the crystal is distorted…
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…