Related papers: Non-collinear spin-spiral phase for the uniform el…
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of…
We calculate the Hartree-Fock energy of a density-wave in a spin polarized two-dimensional electron gas using a short-range repulsive interaction. We find that the stable ground state for a short-range potential is always either the…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin density wave (SDW) instability. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems…
We show that a result equivalent to Overhauser's famous Hartree-Fock instability theorem can be established for the case of a two-dimensional electron gas in the presence of Rashba spin-obit coupling. In this case it is the spatially…
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
In a previous letter, L. Baguet et al., (Phys. Rev. Lett. {\bf 111}, 166402 (2013)), we presented the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation yielding…
Studying the jellium model in the Hartree-Fock approximation, Overhauser has shown that spin density waves (SDW) can lower the energy of the Fermi gas, but it is still unknown if these SDW are actually relevant for the phase diagram. In…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
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…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the…
Using the self-consistent Hartree-Fock approximation for spinless electrons at zero temperature, we study the persistent current of the interacting electron gas in a one-dimensional continuous ring containing a single $\delta$ barrier. We…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
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…
We study the breaking of spin symmetry for the nonlinear Hartree-Fock model describing an infinite translation-invariant interacting quantum gas (fluid phase). At zero temperature and for the Coulomb interaction in three space dimensions,…
The subject of the present paper is the theoretical description of collective electronic excitations, i.e. spin waves, in the Hubbard-model. Starting with the widely used Random-Phase-Approximation, which combines Hartree-Fock theory with…