Related papers: Correlated metals and the LDA+U method
Some of the most popular ways to treat quantum critical materials, that is, materials close to a magnetic instability, are based on the Landau functional. The central quantity of such approaches is the average magnitude of spin…
The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes…
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…
For technical applications thermoelectric materials with a high figure of merit are desirable, and strongly correlated electron systems are very promising in this respect. Since effects of bandstructure_and_ electronic correlations play an…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
Despite its widespread use, the predictive accuracy of density functional theory (DFT) is hampered by delocalization errors, especially for correlated systems such as transition-metal complexes. Two complementary tuning strategies have been…
We study the Landau damping of ferromagnetic magnons in Fe, Co, and Ni as the dimensionality of the system is reduced from three to two. We resort to the \textit{ab initio} linear response time dependent density functional theory in the…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
Following Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert the electronic ground state densities for various semiconducting and insulating solids calculated using several density functional approximations within the…
We measure the cosmological bias factor of DLAs from their cross-correlation with the Ly$\alpha$ forest absorption, as a function of the DLA metal strength, defined from an average of equivalent widths of the strongest detectable…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
The Density Functional Theory plus Hubbard $U$ (DFT+$U$) technique is one of the most widely used tools by condensed matter physicists and solid state chemists for the simulation of transition-metal and lanthanide bearing crystals, and…
Previous work on the physical content of exchange correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of…
Electron correlation effects in Fe are analyzed using a first principles LCAO-scheme. In our approach, we first use a local orbital DFT-LDA solution to introduce a Hubbard Hamiltonian without fitting parameters. In a second step, we…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…
Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…