Related papers: A method to include the spin-fluctuation in the ab…
Spin fluctuation is presumed to be one of the key properties in understanding the microscopic origin of heavy-fermion-like behavior in the class of transition-metal compounds, including LiV$_2$O$_4$, Y(Sc)Mn$_2$, and YMn$_2$Zn$_{20}$. In…
A characteristic feature of the Gaussian approximation in the functional-integral approach to the spin-fluctuation theory is the jump phase transition to the paramagnetic state. We eliminate the jump and obtain a continuous second-order…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
We present a formalism for strongly correlated electrons systems which consists in a local approximation of the dynamical three-leg interaction vertex. This vertex is self-consistently computed with a quantum impurity model with dynamical…
We consider a number of questions regarding the Luttinger-Ward functional and the many-body perturbation series expansion of the proper self-energy $\Sigma(\mathbf{k};z)$ specific to uniform ground states (ensemble of states) of interacting…
We present an overview of various theoretical methods with detailed emphasis on an intermediate Coulomb-U coupling model. This model is based on material-specific ab-initio band structure from which correlation effects are computed via…
A self-consistent spin-fluctuation theory is developed to obtain T_N vs. U for the half-filled Hubbard antiferromagnet in the whole U/t range. Good agreement is obtained in the strong coupling limit with the high-temperature…
We describe our theoretical formalism and computational scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of metals and alloys at finite temperatures. Its basis is Time-Dependent Density Functional…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
Accurate determination of the full momentum-dependent spin susceptibility $\chi(\mathbf{q}) $ is very important for the description of magnetism and superconductivity. While in principle the formalism for calculating $\chi(\mathbf{q})$ in…
Ab initio calculations of the spin wave stiffness constant $D$ for elemental Fe and Ni performed by different groups in the past have led to values with a considerable spread of 50-100 %. We present results for the stiffness constant $D$ of…
New method for ab initio calculations of the properties of large size system based on phase-amplitude functional is presented. It is shown that Schrodinger equation for many electrons complex system including large size molecules, or…
In this comment, we emphasize that the self-consistent spin wave theory in a recent paper [J. K"onig, H.-H. Lin, and A. H. MacDonald, Phys. Rev. Lett. 84, 5628 (2000)] leads to incorrect results both at low temperatures and near T_c. Thus…
An approach to analyzing the spinor wave functions that appear in the electronic structure calculations when taking the spin-orbit interaction into account is developed. It is based on the projection analysis of angular parts of wave…
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb$_{3}$ skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional…
A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…
Using the Green's function formalism, an ab initio theory for band structures of crystals is derived starting from the Hartree-Fock approximation. It is based on the algebraic diagrammatic construction scheme for the self-energy which is…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Spin fluctuation-induced superconductivity in two-dimensional organic compounds such as \kappa-(ET)_2-X is investigated by using a simplified dimer Hubbard model with right-angled isosceles triangular lattice (transfer matrices -\tau,…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…